diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 960bc69d2c..87bdce937f 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -193,7 +193,7 @@ if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0") target_compile_definitions(lammps PRIVATE -DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) endif() -option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF) +option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" ${ENABLE_TESTING}) if(LAMMPS_EXCEPTIONS) target_compile_definitions(lammps PUBLIC -DLAMMPS_EXCEPTIONS) endif() diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index dce28c305a..04c320226a 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -64,30 +64,41 @@ if(GPU_API STREQUAL "CUDA") # build arch/gencode commands for nvcc based on CUDA toolkit version and use choice # --arch translates directly instead of JIT, so this should be for the preferred or most common architecture - set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH} ") + set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH}") # Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0 - if((CUDA_VERSION VERSION_GREATER "3.1") AND (CUDA_VERSION VERSION_LESS "9.0")) - string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_20,code=[sm_20,compute_20] ") + if((CUDA_VERSION VERSION_GREATER_EQUAL "3.2") AND (CUDA_VERSION VERSION_LESS "9.0")) + string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_20,code=[sm_20,compute_20] ") endif() - # Kepler (GPU Arch 3.x) is supported by CUDA 5 and later - if(CUDA_VERSION VERSION_GREATER "4.9") - string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] ") + # Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2 + if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0")) + string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30] ") + endif() + # Kepler (GPU Arch 3.5) is supported by CUDA 5 to CUDA 11 + if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "12.0")) + string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35]") endif() # Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later - if(CUDA_VERSION VERSION_GREATER "5.9") - string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] ") + if(CUDA_VERSION VERSION_GREATER_EQUAL "6.0") + string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52]") endif() # Pascal (GPU Arch 6.x) is supported by CUDA 8 and later - if(CUDA_VERSION VERSION_GREATER "7.9") - string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] ") + if(CUDA_VERSION VERSION_GREATER_EQUAL "8.0") + string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61]") endif() # Volta (GPU Arch 7.0) is supported by CUDA 9 and later - if(CUDA_VERSION VERSION_GREATER "8.9") - string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_70,code=[sm_70,compute_70] ") + if(CUDA_VERSION VERSION_GREATER_EQUAL "9.0") + string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_70,code=[sm_70,compute_70]") endif() # Turing (GPU Arch 7.5) is supported by CUDA 10 and later - if(CUDA_VERSION VERSION_GREATER "9.9") - string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_75,code=[sm_75,compute_75] ") + if(CUDA_VERSION VERSION_GREATER_EQUAL "10.0") + string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_75,code=[sm_75,compute_75]") + endif() + # Ampere (GPU Arch 8.0) is supported by CUDA 11 and later + if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0") + string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]") + endif() + if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0") + message(WARNING "Unsupported CUDA version. Use at your own risk.") endif() cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS ${CUDA_REQUEST_PIC} @@ -226,30 +237,41 @@ elseif(GPU_API STREQUAL "HIP") # build arch/gencode commands for nvcc based on CUDA toolkit version and use choice # --arch translates directly instead of JIT, so this should be for the preferred or most common architecture - set(HIP_CUDA_GENCODE "-arch=${HIP_ARCH} ") + set(HIP_CUDA_GENCODE "-arch=${HIP_ARCH}") # Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0 - if((CUDA_VERSION VERSION_GREATER "3.1") AND (CUDA_VERSION VERSION_LESS "9.0")) - string(APPEND HIP_CUDA_GENCODE "-gencode arch=compute_20,code=[sm_20,compute_20] ") + if((CUDA_VERSION VERSION_GREATER_EQUAL "3.2") AND (CUDA_VERSION VERSION_LESS "9.0")) + string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_20,code=[sm_20,compute_20]") endif() - # Kepler (GPU Arch 3.x) is supported by CUDA 5 and later - if(CUDA_VERSION VERSION_GREATER "4.9") - string(APPEND HIP_CUDA_GENCODE "-gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] ") + # Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2 + if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0")) + string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30]") + endif() + # Kepler (GPU Arch 3.5) is supported by CUDA 5 to CUDA 11.0 + if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "12.0")) + string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_35,code=[sm_35,compute_35]") endif() # Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later - if(CUDA_VERSION VERSION_GREATER "5.9") - string(APPEND HIP_CUDA_GENCODE "-gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] ") + if(CUDA_VERSION VERSION_GREATER_EQUAL "6.0") + string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52]") endif() # Pascal (GPU Arch 6.x) is supported by CUDA 8 and later - if(CUDA_VERSION VERSION_GREATER "7.9") - string(APPEND HIP_CUDA_GENCODE "-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] ") + if(CUDA_VERSION VERSION_GREATER_EQUAL "8.0") + string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61]") endif() # Volta (GPU Arch 7.0) is supported by CUDA 9 and later - if(CUDA_VERSION VERSION_GREATER "8.9") - string(APPEND HIP_CUDA_GENCODE "-gencode arch=compute_70,code=[sm_70,compute_70] ") + if(CUDA_VERSION VERSION_GREATER_EQUAL "9.0") + string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_70,code=[sm_70,compute_70]") endif() # Turing (GPU Arch 7.5) is supported by CUDA 10 and later - if(CUDA_VERSION VERSION_GREATER "9.9") - string(APPEND HIP_CUDA_GENCODE "-gencode arch=compute_75,code=[sm_75,compute_75] ") + if(CUDA_VERSION VERSION_GREATER_EQUAL "10.0") + string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_75,code=[sm_75,compute_75]") + endif() + # Ampere (GPU Arch 8.0) is supported by CUDA 11 and later + if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0") + string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]") + endif() + if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0") + message(WARNING "Unsupported CUDA version. Use at your own risk.") endif() endif() diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 11d1b1184e..bde06159f3 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -105,10 +105,10 @@ CMake build # generic (default) or intel (Intel CPU) or fermi, kepler, cypress (NVIDIA) -D GPU_ARCH=value # primary GPU hardware choice for GPU_API=cuda # value = sm_XX, see below - # default is sm_30 + # default is sm_50 -D HIP_ARCH=value # primary GPU hardware choice for GPU_API=hip # value depends on selected HIP_PLATFORM - # default is 'gfx906' for HIP_PLATFORM=hcc and 'sm_30' for HIP_PLATFORM=nvcc + # default is 'gfx906' for HIP_PLATFORM=hcc and 'sm_50' for HIP_PLATFORM=nvcc -D HIP_USE_DEVICE_SORT=value # enables GPU sorting # value = yes (default) or no -D CUDPP_OPT=value # optimization setting for GPU_API=cuda @@ -1255,6 +1255,15 @@ also typically :ref:`install the USER-OMP package `, as it can be used in tandem with the USER-INTEL package to good effect, as explained on the :doc:`Speed intel ` doc page. +When using Intel compilers version 16.0 or later is required. You can +also use the GNU or Clang compilers and they will provide performance +improvements over regular styles and USER-OMP styles, but less so than +with the Intel compilers. Please also note, that some compilers have +been found to apply memory alignment constraints incompletely or +incorrectly and thus can cause segmentation faults in otherwise correct +code when using features from the USER-INTEL package. + + CMake build ^^^^^^^^^^^ diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index 458238cca6..a38bd5f0db 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -46,13 +46,6 @@ An alphabetic list of all general LAMMPS commands. * :doc:`dimension ` * :doc:`displace_atoms ` * :doc:`dump ` - * :doc:`dump atom/adios ` - * :doc:`dump custom/adios ` - * :doc:`dump image ` - * :doc:`dump movie ` - * :doc:`dump netcdf ` - * :doc:`dump netcdf/mpiio ` - * :doc:`dump vtk ` * :doc:`dump_modify ` * :doc:`dynamical_matrix ` * :doc:`echo ` @@ -108,7 +101,8 @@ An alphabetic list of all general LAMMPS commands. * :doc:`region ` * :doc:`replicate ` * :doc:`rerun ` - * :doc:`reset_ids ` + * :doc:`reset_atom_ids ` + * :doc:`reset_mol_ids ` * :doc:`reset_timestep ` * :doc:`restart ` * :doc:`run ` diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index a54c4b4e03..6841485f8f 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -80,6 +80,7 @@ KOKKOS, o = USER-OMP, t = OPT. * :doc:`ke/eff ` * :doc:`ke/rigid ` * :doc:`mesont ` + * :doc:`mliap ` * :doc:`momentum ` * :doc:`msd ` * :doc:`msd/chunk ` @@ -122,6 +123,7 @@ KOKKOS, o = USER-OMP, t = OPT. * :doc:`smd/tlsph/strain/rate ` * :doc:`smd/tlsph/stress ` * :doc:`smd/triangle/vertices ` + * :doc:`smd/ulsph/effm ` * :doc:`smd/ulsph/num/neighs ` * :doc:`smd/ulsph/strain ` * :doc:`smd/ulsph/strain/rate ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index fc5a49bf8a..888a445daa 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -136,22 +136,22 @@ OPT. * :doc:`lj/class2/soft ` * :doc:`lj/cubic (go) ` * :doc:`lj/cut (gikot) ` - * :doc:`lj/cut/coul/cut (gko) ` + * :doc:`lj/cut/coul/cut (gko) ` * :doc:`lj/cut/coul/cut/soft (o) ` - * :doc:`lj/cut/coul/debye (gko) ` - * :doc:`lj/cut/coul/dsf (gko) ` - * :doc:`lj/cut/coul/long (gikot) ` + * :doc:`lj/cut/coul/debye (gko) ` + * :doc:`lj/cut/coul/dsf (gko) ` + * :doc:`lj/cut/coul/long (gikot) ` * :doc:`lj/cut/coul/long/cs ` * :doc:`lj/cut/coul/long/soft (o) ` - * :doc:`lj/cut/coul/msm (go) ` - * :doc:`lj/cut/coul/wolf (o) ` + * :doc:`lj/cut/coul/msm (go) ` + * :doc:`lj/cut/coul/wolf (o) ` * :doc:`lj/cut/dipole/cut (go) ` * :doc:`lj/cut/dipole/long (g) ` * :doc:`lj/cut/dipole/sf (go) ` * :doc:`lj/cut/soft (o) ` * :doc:`lj/cut/thole/long (o) ` - * :doc:`lj/cut/tip4p/cut (o) ` - * :doc:`lj/cut/tip4p/long (got) ` + * :doc:`lj/cut/tip4p/cut (o) ` + * :doc:`lj/cut/tip4p/long (got) ` * :doc:`lj/cut/tip4p/long/soft (o) ` * :doc:`lj/expand (gko) ` * :doc:`lj/expand/coul/long (g) ` diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst index e7bfcdfdb2..bac1b566e1 100644 --- a/doc/src/Howto_bioFF.rst +++ b/doc/src/Howto_bioFF.rst @@ -102,8 +102,8 @@ documentation for the formula it computes. * :doc:`pair_style ` buck/coul/cut * :doc:`pair_style ` buck/coul/long * :doc:`pair_style ` lj/cut -* :doc:`pair_style ` lj/cut/coul/cut -* :doc:`pair_style ` lj/cut/coul/long +* :doc:`pair_style ` lj/cut/coul/cut +* :doc:`pair_style ` lj/cut/coul/long * :doc:`pair_style ` hbond/dreiding/lj * :doc:`pair_style ` hbond/dreiding/morse diff --git a/doc/src/Howto_output.rst b/doc/src/Howto_output.rst index 04e73c2272..61afce17ae 100644 --- a/doc/src/Howto_output.rst +++ b/doc/src/Howto_output.rst @@ -3,13 +3,15 @@ Output from LAMMPS (thermo, dumps, computes, fixes, variables) There are four basic kinds of LAMMPS output: -* :doc:`Thermodynamic output `, which is a list - of quantities printed every few timesteps to the screen and logfile. +* :doc:`Thermodynamic output `, which is a list of + quantities printed every few timesteps to the screen and logfile. * :doc:`Dump files `, which contain snapshots of atoms and various per-atom values and are written at a specified frequency. -* Certain fixes can output user-specified quantities to files: :doc:`fix ave/time ` for time averaging, :doc:`fix ave/chunk ` for spatial or other averaging, and :doc:`fix print ` for single-line output of - :doc:`variables `. Fix print can also output to the - screen. +* Certain fixes can output user-specified quantities to files: + :doc:`fix ave/time ` for time averaging, + :doc:`fix ave/chunk ` for spatial or other averaging, and + :doc:`fix print ` for single-line output of + :doc:`variables `. Fix print can also output to the screen. * :doc:`Restart files `. A simulation prints one set of thermodynamic output and (optionally) @@ -41,7 +43,7 @@ to output and the kind of data they operate on and produce: .. _global: Global/per-atom/local data ---------------------------------------- +-------------------------- Various output-related commands work with three different styles of data: global, per-atom, or local. A global datum is one or more @@ -54,7 +56,7 @@ bond distances. .. _scalar: Scalar/vector/array data -------------------------------------- +------------------------ Global, per-atom, and local datums can each come in three kinds: a single scalar value, a vector of values, or a 2d array of values. The @@ -81,10 +83,27 @@ the dimension twice (array -> scalar). Thus a command that uses scalar values as input can typically also process elements of a vector or array. +.. _disambiguation: + +Disambiguation +-------------- + +Some computes and fixes produce data in multiple styles, e.g. a global +scalar and a per-atom vector. Usually the context in which the input +script references the data determines which style is meant. Example: if +a compute provides both a global scalar and a per-atom vector, the +former will be accessed by using ``c_ID`` in an equal-style variable, +while the latter will be accessed by using ``c_ID`` in an atom-style +variable. Note that atom-style variable formulas can also access global +scalars, but in this case it is not possible to do directly because of +the ambiguity. Instead, an equal-style variable can be defined which +accesses the global scalar, and that variable used in the atom-style +variable formula in place of ``c_ID``. + .. _thermo: Thermodynamic output ---------------------------------- +-------------------- The frequency and format of thermodynamic output is set by the :doc:`thermo `, :doc:`thermo_style `, and @@ -112,7 +131,7 @@ intensive result. .. _dump: Dump file output ---------------------------- +---------------- Dump file output is specified by the :doc:`dump ` and :doc:`dump_modify ` commands. There are several @@ -138,7 +157,7 @@ command. .. _fixoutput: Fixes that write output files ---------------------------------------------- +----------------------------- Several fixes take various quantities as input and can write output files: :doc:`fix ave/time `, :doc:`fix ave/chunk `, :doc:`fix ave/histo `, @@ -192,7 +211,7 @@ from normal thermodynamic or dump file output. .. _computeoutput: Computes that process output quantities ------------------------------------------------------------ +--------------------------------------- The :doc:`compute reduce ` and :doc:`compute reduce/region ` commands take one or more per-atom or local vector quantities as inputs and "reduce" them (sum, min, max, @@ -219,7 +238,7 @@ output commands. .. _fixprocoutput: Fixes that process output quantities --------------------------------------------------------- +------------------------------------ The :doc:`fix vector ` command can create global vectors as output from global scalars as input, accumulating them one element at @@ -244,7 +263,7 @@ The output of this fix can be used as input to other output commands. .. _compute: Computes that generate values to output ------------------------------------------------------ +--------------------------------------- Every :doc:`compute ` in LAMMPS produces either global or per-atom or local values. The values can be scalars or vectors or @@ -257,7 +276,7 @@ without the word "atom" or "local" produce global values. .. _fix: Fixes that generate values to output ----------------------------------------------- +------------------------------------ Some :doc:`fixes ` in LAMMPS produces either global or per-atom or local values which can be accessed by other commands. The values can @@ -269,7 +288,7 @@ describes them. .. _variable: Variables that generate values to output -------------------------------------------------------- +---------------------------------------- :doc:`Variables ` defined in an input script can store one or more strings. But equal-style, vector-style, and atom-style or @@ -284,7 +303,7 @@ commands described in this section. .. _table: Summary table of output options and data flow between commands --------------------------------------------------------------------------- +-------------------------------------------------------------- This table summarizes the various commands that can be used for generating output from LAMMPS. Each command produces output data of diff --git a/doc/src/Howto_tip4p.rst b/doc/src/Howto_tip4p.rst index 1aa5712b19..9856b8fbe7 100644 --- a/doc/src/Howto_tip4p.rst +++ b/doc/src/Howto_tip4p.rst @@ -11,11 +11,11 @@ angle style of *harmonic* or *charmm* should also be used. A TIP4P model is run with LAMMPS using either this command for a cutoff model: -* :doc:`pair_style lj/cut/tip4p/cut ` +* :doc:`pair_style lj/cut/tip4p/cut ` or these two commands for a long-range model: -* :doc:`pair_style lj/cut/tip4p/long ` +* :doc:`pair_style lj/cut/tip4p/long ` * :doc:`kspace_style pppm/tip4p ` For both models, the bond lengths and bond angles should be held fixed @@ -95,7 +95,7 @@ typically best in an efficiency sense to use a LJ cutoff >= Coulomb cutoff + 2\*(OM distance), to shrink the size of the neighbor list. This leads to slightly larger cost for the long-range calculation, so you can test the trade-off for your model. The OM distance and the LJ -and Coulombic cutoffs are set in the :doc:`pair_style lj/cut/tip4p/long ` command. +and Coulombic cutoffs are set in the :doc:`pair_style lj/cut/tip4p/long ` command. Wikipedia also has a nice article on `water models `_. diff --git a/doc/src/Install_linux.rst b/doc/src/Install_linux.rst index ca3f794fc2..bb67f1aa84 100644 --- a/doc/src/Install_linux.rst +++ b/doc/src/Install_linux.rst @@ -21,8 +21,14 @@ Pre-built Ubuntu Linux executables A pre-built LAMMPS executable suitable for running on the latest Ubuntu Linux versions, can be downloaded as a Debian package. This allows you to install LAMMPS with a single command, and stay -up-to-date with the current version of LAMMPS by simply updating your -operating system. +up-to-date with the current stable version of LAMMPS by simply updating +your operating system. Please note, that the repository below offers +two LAMMPS packages, ``lammps-daily`` and ``lammps-stable``. The +LAMMPS developers recommend to use the ``lammps-stable`` package for +any production simulations. The ``lammps-daily`` package is built +from the LAMMPS development sources, and those versions may have known +issues and bugs when new features are added and the software has not +undergone full release testing. To install the appropriate personal-package archives (PPAs), do the following once: @@ -37,16 +43,16 @@ To install LAMMPS do the following once: .. code-block:: bash - $ sudo apt-get install lammps-daily + $ sudo apt-get install lammps-stable -This downloads an executable named ``lmp_daily`` to your box, which +This downloads an executable named ``lmp_stable`` to your box, which can then be used in the usual way to run input scripts: .. code-block:: bash - $ lmp_daily -in in.lj + $ lmp_stable -in in.lj -To update LAMMPS to the most current version, do the following: +To update LAMMPS to the most current stable version, do the following: .. code-block:: bash @@ -58,25 +64,25 @@ To get a copy of the current documentation and examples: .. code-block:: bash - $ sudo apt-get install lammps-daily-doc + $ sudo apt-get install lammps-stable-doc which will download the doc files in -``/usr/share/doc/lammps-daily-doc/doc`` and example problems in +``/usr/share/doc/lammps-stable-doc/doc`` and example problems in ``/usr/share/doc/lammps-doc/examples``. To get a copy of the current potentials files: .. code-block:: bash - $ sudo apt-get install lammps-daily-data + $ sudo apt-get install lammps-stable-data which will download the potentials files to -``/usr/share/lammps-daily/potentials``. The ``lmp_daily`` binary is +``/usr/share/lammps-stable/potentials``. The ``lmp_stable`` binary is hard-coded to look for potential files in this directory (it does not use the `LAMMPS_POTENTIALS` environment variable, as described in :doc:`pair_coeff ` command). -The ``lmp_daily`` binary is built with the :ref:`KIM package ` which +The ``lmp_stable`` binary is built with the :ref:`KIM package ` which results in the above command also installing the `kim-api` binaries when LAMMPS is installed. In order to use potentials from `openkim.org `_, you can install the `openkim-models` package @@ -89,9 +95,9 @@ To un-install LAMMPS, do the following: .. code-block:: bash - $ sudo apt-get remove lammps-daily + $ sudo apt-get remove lammps-stable -Please use ``lmp_daily -help`` to see which compilation options, packages, +Please use ``lmp_stable -help`` to see which compilation options, packages, and styles are included in the binary. Thanks to Anton Gladky (gladky.anton at gmail.com) for setting up this diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 1258f1a68f..f2426d6ae3 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -306,7 +306,8 @@ gpu" or "-suffix gpu" :doc:`command-line switches `. See also the :ref:`KOKKOS ` package, which has GPU-enabled styles. **Authors:** Mike Brown (Intel) while at Sandia and ORNL and Trung Nguyen -(Northwestern U) while at ORNL. +(Northwestern U) while at ORNL and later. AMD HIP support by Evgeny +Kuznetsov, Vladimir Stegailov, and Vsevolod Nikolskiy (HSE University). **Install:** diff --git a/doc/src/Speed_gpu.rst b/doc/src/Speed_gpu.rst index 647e40c28f..56eb48cd0e 100644 --- a/doc/src/Speed_gpu.rst +++ b/doc/src/Speed_gpu.rst @@ -50,6 +50,10 @@ but this can be overridden using the device option of the :doc:`package ` doc page for diff --git a/doc/src/Speed_intel.rst b/doc/src/Speed_intel.rst index 4658fb9584..c7bded1345 100644 --- a/doc/src/Speed_intel.rst +++ b/doc/src/Speed_intel.rst @@ -138,10 +138,10 @@ For Intel Xeon Phi co-processors (Offload): **Required hardware/software:** +When using Intel compilers version 16.0 or later is required. + In order to use offload to co-processors, an Intel Xeon Phi -co-processor and an Intel compiler are required. For this, the -recommended version of the Intel compiler is 14.0.1.106 or -versions 15.0.2.044 and higher. +co-processor and an Intel compiler are required. Although any compiler can be used with the USER-INTEL package, currently, vectorization directives are disabled by default when diff --git a/doc/src/angle_charmm.rst b/doc/src/angle_charmm.rst index 98b2f468a8..f0e9200fa0 100644 --- a/doc/src/angle_charmm.rst +++ b/doc/src/angle_charmm.rst @@ -49,13 +49,14 @@ The following coefficients must be defined for each angle type via the the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -* :math:`K` (energy/radian\^2) +* :math:`K` (energy) * :math:`\theta_0` (degrees) * :math:`K_{ub}` (energy/distance\^2) * :math:`r_{ub}` (distance) -:math:`\theta_0` is specified in degrees, but LAMMPS converts it to radians -internally; hence the units of :math:`K` are in energy/radian\^2. +:math:`\theta_0` is specified in degrees, but LAMMPS converts it to +radians internally; hence :math:`K` is effectively energy per +radian\^2. ---------- diff --git a/doc/src/angle_class2.rst b/doc/src/angle_class2.rst index afacfb7c1d..0aa5debe37 100644 --- a/doc/src/angle_class2.rst +++ b/doc/src/angle_class2.rst @@ -41,27 +41,29 @@ The *class2* angle style uses the potential E_{bb} & = M (r_{ij} - r_1) (r_{jk} - r_2) \\ E_{ba} & = N_1 (r_{ij} - r_1) (\theta - \theta_0) + N_2(r_{jk} - r_2)(\theta - \theta_0) -where :math:`E_a` is the angle term, :math:`E_{bb}` is a bond-bond term, and :math:`E_{ba}` is a -bond-angle term. :math:`\theta_0` is the equilibrium angle and :math:`r_1` and :math:`r_2` are -the equilibrium bond lengths. +where :math:`E_a` is the angle term, :math:`E_{bb}` is a bond-bond +term, and :math:`E_{ba}` is a bond-angle term. :math:`\theta_0` is +the equilibrium angle and :math:`r_1` and :math:`r_2` are the +equilibrium bond lengths. See :ref:`(Sun) ` for a description of the COMPASS class2 force field. -Coefficients for the :math:`E_a`, :math:`E_{bb}`, and :math:`E_{ba}` formulas must be defined for -each angle type via the :doc:`angle_coeff ` command as in -the example above, or in the data file or restart files read by the -:doc:`read_data ` or :doc:`read_restart ` -commands. +Coefficients for the :math:`E_a`, :math:`E_{bb}`, and :math:`E_{ba}` +formulas must be defined for each angle type via the :doc:`angle_coeff +` command as in the example above, or in the data file or +restart files read by the :doc:`read_data ` or +:doc:`read_restart ` commands. These are the 4 coefficients for the :math:`E_a` formula: * :math:`\theta_0` (degrees) -* :math:`K_2` (energy/radian\^2) -* :math:`K_3` (energy/radian\^3) -* :math:`K_4` (energy/radian\^4) +* :math:`K_2` (energy) +* :math:`K_3` (energy) +* :math:`K_4` (energy) -:math:`\theta_0` is specified in degrees, but LAMMPS converts it to radians -internally; hence the units of the various :math:`K` are in per-radian. +:math:`\theta_0` is specified in degrees, but LAMMPS converts it to +radians internally; hence the various :math:`K` are effectively energy +per radian\^2 or radian\^3 or radian\^4. For the :math:`E_{bb}` formula, each line in a :doc:`angle_coeff ` command in the input script lists 4 coefficients, the first of which @@ -122,11 +124,15 @@ The *class2/p6* angle style uses the *class2* potential expanded to sixth order: In this expanded term 6 coefficients for the :math:`E_a` formula need to be set: * :math:`\theta_0` (degrees) -* :math:`K_2` (energy/radian\^2) -* :math:`K_3` (energy/radian\^3) -* :math:`K_4` (energy/radian\^4) -* :math:`K_5` (energy/radian\^5) -* :math:`K_6` (energy/radian\^6) +* :math:`K_2` (energy) +* :math:`K_3` (energy) +* :math:`K_4` (energy) +* :math:`K_5` (energy) +* :math:`K_6` (energy) + +:math:`\theta_0` is specified in degrees, but LAMMPS converts it to +radians internally; hence the various :math:`K` are effectively energy +per radian\^2 or radian\^3 or radian\^4 or radian\^5 or radian\^6. The bond-bond and bond-angle terms remain unchanged. diff --git a/doc/src/angle_cross.rst b/doc/src/angle_cross.rst index 4fa95481ac..75fba2632b 100644 --- a/doc/src/angle_cross.rst +++ b/doc/src/angle_cross.rst @@ -40,14 +40,15 @@ the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: * :math:`K_{SS}` (energy/distance\^2) -* :math:`K_{BS0}` (energy/distance/rad) -* :math:`K_{BS1}` (energy/distance/rad) +* :math:`K_{BS0}` (energy/distance) +* :math:`K_{BS1}` (energy/distance) * :math:`r_{12,0}` (distance) * :math:`r_{32,0}` (distance) * :math:`\theta_0` (degrees) -:math:`\theta_0` is specified in degrees, but LAMMPS converts it to radians -internally; hence the units of :math:`K_{BS0}` and :math:`K_{BS1}` are in energy/distance/radian. +:math:`\theta_0` is specified in degrees, but LAMMPS converts it to +radians internally; hence the :math:`K_{BS0}` and :math:`K_{BS1}` are +effectively energy/distance per radian. Restrictions """""""""""" diff --git a/doc/src/angle_harmonic.rst b/doc/src/angle_harmonic.rst index 4110f01d9b..04a3361d7b 100644 --- a/doc/src/angle_harmonic.rst +++ b/doc/src/angle_harmonic.rst @@ -44,11 +44,12 @@ The following coefficients must be defined for each angle type via the the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -* :math:`K` (energy/radian\^2) +* :math:`K` (energy) * :math:`\theta_0` (degrees) -:math:`\theta_0` is specified in degrees, but LAMMPS converts it to radians -internally; hence the units of :math:`K` are in energy/radian\^2. +:math:`\theta_0` is specified in degrees, but LAMMPS converts it to +radians internally; hence :math:`K` is effectively energy per +radian\^2. ---------- @@ -61,11 +62,13 @@ produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, USER-OMP and OPT packages, respectively. They are only enabled if -LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. +LAMMPS was built with those packages. See the :doc:`Build package +` doc page for more info. You can specify the accelerated styles explicitly in your input script -by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the -:doc:`suffix ` command in your input script. +by including their suffix, or you can use the :doc:`-suffix +command-line switch ` when you invoke LAMMPS, or you can +use the :doc:`suffix ` command in your input script. See the :doc:`Speed packages ` doc page for more instructions on how to use the accelerated styles effectively. diff --git a/doc/src/angle_mm3.rst b/doc/src/angle_mm3.rst index cc6ee120cd..988deb8ddc 100644 --- a/doc/src/angle_mm3.rst +++ b/doc/src/angle_mm3.rst @@ -28,20 +28,22 @@ as defined in :ref:`(Allinger) ` E = K (\theta - \theta_0)^2 \left[ 1 - 0.014(\theta - \theta_0) + 5.6(10)^{-5} (\theta - \theta_0)^2 - 7.0(10)^{-7} (\theta - \theta_0)^3 + 9(10)^{-10} (\theta - \theta_0)^4 \right] -where :math:`\theta_0` is the equilibrium value of the angle, and :math:`K` is a -prefactor. The anharmonic prefactors have units :math:`\deg^{-n}`, for example -:math:`-0.014 \deg^{-1}`, :math:`5.6 \cdot 10^{-5} \deg^{-2}`, ... +where :math:`\theta_0` is the equilibrium value of the angle, and +:math:`K` is a prefactor. The anharmonic prefactors have units +:math:`\deg^{-n}`, for example :math:`-0.014 \deg^{-1}`, :math:`5.6 +\cdot 10^{-5} \deg^{-2}`, ... The following coefficients must be defined for each angle type via the :doc:`angle_coeff ` command as in the example above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -* :math:`K` (energy/radian\^2) +* :math:`K` (energy) * :math:`\theta_0` (degrees) -:math:`\theta_0` is specified in degrees, but LAMMPS converts it to radians -internally; hence the units of :math:`K` are in energy/radian\^2. +:math:`\theta_0` is specified in degrees, but LAMMPS converts it to +radians internally; hence :math:`K` is effectively energy per +radian\^2. Restrictions """""""""""" diff --git a/doc/src/angle_quartic.rst b/doc/src/angle_quartic.rst index 4559389a2a..a9a4f4215a 100644 --- a/doc/src/angle_quartic.rst +++ b/doc/src/angle_quartic.rst @@ -39,12 +39,13 @@ the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: * :math:`\theta_0` (degrees) -* :math:`K_2` (energy/radian\^2) -* :math:`K_3` (energy/radian\^3) -* :math:`K_4` (energy/radian\^4) +* :math:`K_2` (energy) +* :math:`K_3` (energy) +* :math:`K_4` (energy) -:math:`\theta_0` is specified in degrees, but LAMMPS converts it to radians -internally; hence the units of :math:`K` are in energy/radian\^2. +:math:`\theta_0` is specified in degrees, but LAMMPS converts it to +radians internally; hence the various :math:`K` are effectively energy +per radian\^2 or radian\^3 or radian\^4. ---------- diff --git a/doc/src/angle_sdk.rst b/doc/src/angle_sdk.rst index 5601e4f245..f986133774 100644 --- a/doc/src/angle_sdk.rst +++ b/doc/src/angle_sdk.rst @@ -44,13 +44,15 @@ is included in :math:`K`. The following coefficients must be defined for each angle type via the :doc:`angle_coeff ` command as in the example above: -* :math:`K` (energy/radian\^2) +* :math:`K` (energy) * :math:`\theta_0` (degrees) -:math:`\theta_0` is specified in degrees, but LAMMPS converts it to radians -internally; hence the units of :math:`K` are in energy/radian\^2. -The also required *lj/sdk* parameters will be extracted automatically -from the pair_style. +:math:`\theta_0` is specified in degrees, but LAMMPS converts it to +radians internally; hence :math:`K` is effectively energy per +radian\^2. + +The required *lj/sdk* parameters are extracted automatically from the +pair_style. ---------- @@ -63,7 +65,8 @@ produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, USER-OMP and OPT packages, respectively. They are only enabled if -LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. +LAMMPS was built with those packages. See the :doc:`Build package +` doc page for more info. You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the diff --git a/doc/src/commands_list.rst b/doc/src/commands_list.rst index 349d388923..2ec20ac220 100644 --- a/doc/src/commands_list.rst +++ b/doc/src/commands_list.rst @@ -88,7 +88,8 @@ Commands region replicate rerun - reset_ids + reset_atom_ids + reset_mol_ids reset_timestep restart run diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 754cc3e1aa..e31f4fde96 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -225,6 +225,7 @@ The individual style names on the :doc:`Commands compute ` doc * :doc:`ke/atom/eff ` - per-atom translational and radial kinetic energy in the electron force field model * :doc:`ke/eff ` - kinetic energy of a group of nuclei and electrons in the electron force field model * :doc:`ke/rigid ` - translational kinetic energy of rigid bodies +* :doc:`mliap ` - gradients of energy and forces w.r.t. model parameters and related quantities for training machine learning interatomic potentials * :doc:`momentum ` - translational momentum * :doc:`msd ` - mean-squared displacement of group of atoms * :doc:`msd/chunk ` - mean-squared displacement for each chunk @@ -268,12 +269,13 @@ The individual style names on the :doc:`Commands compute ` doc * :doc:`smd/tlsph/strain/rate ` - * :doc:`smd/tlsph/stress ` - per-particle Cauchy stress tensor for SPH particles * :doc:`smd/triangle/vertices ` - +* :doc:`smd/ulsph/effm ` - per-particle effective shear modulus * :doc:`smd/ulsph/num/neighs ` - * :doc:`smd/ulsph/strain ` - * :doc:`smd/ulsph/strain/rate ` - * :doc:`smd/ulsph/stress ` - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics * :doc:`smd/vol ` - per-particle volumes and their sum in Smooth Mach Dynamics -* :doc:`snap ` - bispectrum components and related quantities for a group of atoms +* :doc:`snap ` - gradients of SNAP energy and forces w.r.t. linear coefficients and related quantities for fitting SNAP potentials * :doc:`sna/atom ` - bispectrum components for each atom * :doc:`snad/atom ` - derivative of bispectrum components for each atom * :doc:`snav/atom ` - virial contribution from bispectrum components for each atom diff --git a/doc/src/compute_chunk_atom.rst b/doc/src/compute_chunk_atom.rst index 2ea12fb90c..a3d915b8a4 100644 --- a/doc/src/compute_chunk_atom.rst +++ b/doc/src/compute_chunk_atom.rst @@ -622,14 +622,16 @@ cylinder, x for a y-axis cylinder, and x for a z-axis cylinder. **Output info:** -This compute calculates a per-atom vector, which can be accessed by -any command that uses per-atom values from a compute as input. See -the :doc:`Howto output ` doc page for an overview of +This compute calculates a per-atom vector (the chunk ID), which can +be accessed by any command that uses per-atom values from a compute +as input. It also calculates a global scalar (the number of chunks), +which can be similarly accessed everywhere outside of a per-atom context. +See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. The per-atom vector values are unitless chunk IDs, ranging from 1 to *Nchunk* (inclusive) for atoms assigned to chunks, and 0 for atoms not -belonging to a chunk. +belonging to a chunk. The scalar contains the value of *Nchunk*. Restrictions """""""""""" diff --git a/doc/src/compute_cluster_atom.rst b/doc/src/compute_cluster_atom.rst index d9742a4a4b..3772b0dd0b 100644 --- a/doc/src/compute_cluster_atom.rst +++ b/doc/src/compute_cluster_atom.rst @@ -15,12 +15,18 @@ Syntax .. parsed-literal:: compute ID group-ID cluster/atom cutoff - compute ID group-ID fragment/atom + compute ID group-ID fragment/atom keyword value ... compute ID group-ID aggregate/atom cutoff * ID, group-ID are documented in :doc:`compute ` command * *cluster/atom* or *fragment/atom* or *aggregate/atom* = style name of this compute command * cutoff = distance within which to label atoms as part of same cluster (distance units) +* zero or more keyword/value pairs may be appended to *fragment/atom* +* keyword = *single* + + .. parsed-literal:: + + *single* value = *yes* or *no* to treat single atoms (no bonds) as fragments Examples """""""" @@ -29,27 +35,36 @@ Examples compute 1 all cluster/atom 3.5 compute 1 all fragment/atom - + compute 1 all fragment/atom single no compute 1 all aggregate/atom 3.5 Description """"""""""" -Define a computation that assigns each atom a cluster, fragment, -or aggregate ID. +Define a computation that assigns each atom a cluster, fragment, or +aggregate ID. Only atoms in the compute group are clustered and +assigned cluster IDs. Atoms not in the compute group are assigned an +ID = 0. A cluster is defined as a set of atoms, each of which is within the cutoff distance from one or more other atoms in the cluster. If an atom has no neighbors within the cutoff distance, then it is a 1-atom cluster. -A fragment is similarly defined as a set of atoms, each of -which has an explicit bond (i.e. defined via a :doc:`data file `, -the :doc:`create_bonds ` command, or through fixes like -:doc:`fix bond/create `, :doc:`fix bond/swap `, -or :doc:`fix bond/break `). The cluster ID or fragment ID -of every atom in the cluster will be set to the smallest atom ID of any atom -in the cluster or fragment, respectively. +A fragment is similarly defined as a set of atoms, each of which has a +bond to another atom in the fragment. Bonds can be defined initially +via the :doc:`data file ` or :doc:`create_bonds +` commands, or dynamically by fixes which create or +break bonds like :doc:`fix bond/react `, :doc:`fix +bond/create `, :doc:`fix bond/swap `, +or :doc:`fix bond/break `. The cluster ID or fragment +ID of every atom in the cluster will be set to the smallest atom ID of +any atom in the cluster or fragment, respectively. + +For the *fragment/atom* style, the *single* keyword determines whether +single atoms (not bonded to another atom) are treated as one-atom +fragments or not, based on the *yes* or *no* setting. If the setting +is *no* (the default), their fragment IDs are set to 0. An aggregate is defined by combining the rules for clusters and fragments, i.e. a set of atoms, where each of it is within the cutoff @@ -57,19 +72,11 @@ distance from one or more atoms within a fragment that is part of the same cluster. This measure can be used to track molecular assemblies like micelles. -Only atoms in the compute group are clustered and assigned cluster -IDs. Atoms not in the compute group are assigned a cluster ID = 0. -For fragments, only bonds where **both** atoms of the bond are included -in the compute group are assigned to fragments, so that only fragments -are detected where **all** atoms are in the compute group. Thus atoms -may be included in the compute group, yes still have a fragment ID of 0. - -For computes *cluster/atom* and *aggregate/atom* the neighbor list needed -to compute this quantity is constructed each time the calculation is -performed (i.e. each time a snapshot of atoms is dumped). Thus it can be -inefficient to compute/dump this quantity too frequently or to have -multiple compute/dump commands, each of a *cluster/atom* or -*aggregate/atom* style. +For computes *cluster/atom* and *aggregate/atom* a neighbor list +needed to compute cluster IDs is constructed each time the compute is +invoked. Thus it can be inefficient to compute/dump this quantity too +frequently or to have multiple *cluster/atom* or *aggregate/atom* +style computes. .. note:: @@ -89,6 +96,14 @@ multiple compute/dump commands, each of a *cluster/atom* or :doc:`special_bonds ` command that includes all pairs in the neighbor list. +.. note:: + + For the compute fragment/atom style, each fragment is identified + using the current bond topology. This will not account for bonds + broken by the :doc:`bond_style quartic ` command + because it does not perform a full update of the bond topology data + structures within LAMMPS. + **Output info:** This compute calculates a per-atom vector, which can be accessed by @@ -107,4 +122,7 @@ Related commands :doc:`compute coord/atom ` -**Default:** none +**Default:** + +The default for fragment/atom is single no. + diff --git a/doc/src/compute_fep.rst b/doc/src/compute_fep.rst index c2e0271ee8..50ad50561b 100644 --- a/doc/src/compute_fep.rst +++ b/doc/src/compute_fep.rst @@ -160,63 +160,63 @@ pair styles and parameters that can be used with this compute. See the doc pages for individual pair styles and their energy formulas for the meaning of these parameters: -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`born ` | a,b,c | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`buck ` | a,c | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`buck/mdf ` | a,c | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`coul/cut ` | scale | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`coul/cut/soft ` | lambda | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`coul/long, coul/msm ` | scale | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`coul/long/soft ` | scale, lambda | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`eam ` | scale | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`gauss ` | a | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lennard/mdf ` | a,b | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/class2 ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/class2/coul/cut, lj/class2/coul/long ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/cut ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/cut/soft ` | epsilon,sigma,lambda | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/cut/coul/cut/soft, lj/cut/coul/long/soft ` | epsilon,sigma,lambda | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/cut/tip4p/cut, lj/cut/tip4p/long ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/cut/tip4p/long/soft ` | epsilon,sigma,lambda | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/expand ` | epsilon,sigma,delta | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/mdf ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/sf/dipole/sf ` | epsilon,sigma,scale | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`mie/cut ` | epsilon,sigma,gamR,gamA | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`morse, morse/smooth/linear ` | d0,r0,alpha | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`morse/soft ` | d0,r0,alpha,lambda | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`nm/cut ` | e0,r0,nn,mm | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`nm/cut/coul/cut, nm/cut/coul/long ` | e0,r0,nn,mm | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`ufm ` | epsilon,sigma,scale | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`soft ` | a | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`born ` | a,b,c | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`buck ` | a,c | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`buck/mdf ` | a,c | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`coul/cut ` | scale | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`coul/cut/soft ` | lambda | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`coul/long, coul/msm ` | scale | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`coul/long/soft ` | scale, lambda | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`eam ` | scale | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`gauss ` | a | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lennard/mdf ` | a,b | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/class2 ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/class2/coul/cut, lj/class2/coul/long ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/cut ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/cut/soft ` | epsilon,sigma,lambda | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/cut/coul/cut/soft, lj/cut/coul/long/soft ` | epsilon,sigma,lambda | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/cut/tip4p/cut, lj/cut/tip4p/long ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/cut/tip4p/long/soft ` | epsilon,sigma,lambda | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/expand ` | epsilon,sigma,delta | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/mdf ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/sf/dipole/sf ` | epsilon,sigma,scale | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`mie/cut ` | epsilon,sigma,gamR,gamA | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`morse, morse/smooth/linear ` | d0,r0,alpha | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`morse/soft ` | d0,r0,alpha,lambda | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`nm/cut ` | e0,r0,nn,mm | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`nm/cut/coul/cut, nm/cut/coul/long ` | e0,r0,nn,mm | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`ufm ` | epsilon,sigma,scale | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`soft ` | a | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ Note that it is easy to add new potentials and their parameters to this list. All it typically takes is adding an extract() method to diff --git a/doc/src/compute_mliap.rst b/doc/src/compute_mliap.rst new file mode 100644 index 0000000000..91253b29c2 --- /dev/null +++ b/doc/src/compute_mliap.rst @@ -0,0 +1,170 @@ +.. index:: compute mliap + +compute mliap command +===================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + compute ID group-ID mliap ... keyword values ... + +* ID, group-ID are documented in :doc:`compute ` command +* mliap = style name of this compute command +* two keyword/value pairs must be appended +* keyword = *model* or *descriptor* + + .. parsed-literal:: + + *model* values = style Nelems Nparams + style = *linear* or *quadratic* + Nelems = number of elements + Nparams = number of parameters per element + *descriptor* values = style filename + style = *sna* + filename = name of file containing descriptor definitions + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute mliap model linear 2 31 descriptor sna Ta06A.mliap.descriptor + +Description +""""""""""" + +Compute style *mliap* provides a general interface to the gradient +of machine-learning interatomic potentials w.r.t. model parameters. +It is used primarily for calculating the gradient of energy, force, and +stress components w.r.t. model parameters, which is useful when training +:doc:`mliap pair_style ` models to match target data. +It provides separate +definitions of the interatomic potential functional form (*model*) +and the geometric quantities that characterize the atomic positions +(*descriptor*). By defining *model* and *descriptor* separately, +it is possible to use many different models with a given descriptor, +or many different descriptors with a given model. Currently, the +compute supports just two models, *linear* and *quadratic*, +and one descriptor, *sna*, the SNAP descriptor used by +:doc:`pair_style snap `, including the linear, quadratic, +and chem variants. Work is currently underway to extend +the interface to handle neural network energy models, +and it is also straightforward to add new descriptor styles. + +The compute *mliap* command must be followed by two keywords +*model* and *descriptor* in either order. + +The *model* keyword is followed by a model style, currently limited to +either *linear* or *quadratic*. In both cases, +this is followed by two arguments. *nelems* is the number of elements. +It must be equal to the number of LAMMPS atom types. *nparams* +is the number of parameters per element for this model i.e. +the number of parameter gradients for each element. Note these definitions +are identical to those of *nelems* and *nparams* in the +:doc:`pair_style mliap ` model file. + +The *descriptor* keyword is followed by a descriptor style, and additional arguments. +Currently the only descriptor style is *sna*, indicating the bispectrum component +descriptors used by the Spectral Neighbor Analysis Potential (SNAP) potentials of +:doc:`pair_style snap `. +The \'p\' in SNAP is dropped, because keywords that match pair_styles are silently stripped +out by the LAMMPS command parser. A single additional argument specifies the descriptor filename +containing the parameters and setting used by the SNAP descriptor. +The descriptor filename usually ends in the *.mliap.descriptor* extension. +The format of this file is identical to the descriptor file in the +:doc:`pair_style mliap `, and is described in detail +there. + +.. note:: + + The number of LAMMPS atom types (and the value of *nelems* in the model) + must match the value of *nelems* in the descriptor file. + +Compute *mliap* calculates a global array containing gradient information. +The number of columns in the array is :math:`nelems \times nparams + 1`. +The first row of the array contain the derivative of potential energy w.r.t. to +each parameter and each element. The last six rows +of the array contain the corresponding derivatives of the +virial stress tensor, listed in Voigt notation: *pxx*, *pyy*, *pzz*, +*pyz*, *pxz*, *pxy*. In between the energy and stress rows are +the 3\*\ *N* rows containing the derivatives of the force components. +See section below on output for a detailed description of how +rows and columns are ordered. + +The element in the last column of each row contains +the potential energy, force, or stress, according to the row. +These quantities correspond to the user-specified reference potential +that must be subtracted from the target data when training a model. +The potential energy calculation uses the built in compute *thermo_pe*. +The stress calculation uses a compute called *mliap_press* that is +automatically created behind the scenes, according to the following +command: + +.. code-block:: LAMMPS + + compute mliap_press all pressure NULL virial + +See section below on output for a detailed explanation of the data +layout in the global array. + +Atoms not in the group do not contribute to this compute. +Neighbor atoms not in the group do not contribute to this compute. +The neighbor list needed to compute this quantity is constructed each +time the calculation is performed (i.e. each time a snapshot of atoms +is dumped). Thus it can be inefficient to compute/dump this quantity +too frequently. + +.. note:: + + If the user-specified reference potentials includes bonded and + non-bonded pairwise interactions, then the settings of + :doc:`special_bonds ` command can remove pairwise + interactions between atoms in the same bond, angle, or dihedral. This + is the default setting for the :doc:`special_bonds ` + command, and means those pairwise interactions do not appear in the + neighbor list. Because this fix uses the neighbor list, it also means + those pairs will not be included in the calculation. The :doc:`rerun ` + command is not an option here, since the reference potential is required + for the last column of the global array. A work-around is to prevent + pairwise interactions from being removed by explicitly adding a + *tiny* positive value for every pairwise interaction that would otherwise be + set to zero in the :doc:`special_bonds ` command. + +---------- + +**Output info:** + +Compute *mliap* evaluates a global array. +The columns are arranged into +*nelems* blocks, listed in order of element *I*\ . Each block +contains one column for each of the *nparams* model parameters. +A final column contains the corresponding energy, force component +on an atom, or virial stress component. The rows of the array appear +in the following order: + +* 1 row: Derivatives of potential energy w.r.t. each parameter of each element. +* 3\*\ *N* rows: Derivatives of force components. x, y, and z components of force on atom *i* appearing in consecutive rows. The atoms are sorted based on atom ID. +* 6 rows: Derivatives of virial stress tensor w.r.t. each parameter of each element. The ordering of the rows follows Voigt notation: *pxx*, *pyy*, *pzz*, *pyz*, *pxz*, *pxy*. + +These values can be accessed by any command that uses a global array +from a compute as input. See the :doc:`Howto output ` doc +page for an overview of LAMMPS output options. To see how this command +can be used within a Python workflow to train machine-learning interatomic +potentials, see the examples in `FitSNAP `_. + +Restrictions +"""""""""""" + +This compute is part of the MLIAP package. It is only enabled if +LAMMPS was built with that package. In addition, building LAMMPS with the MLIAP package +requires building LAMMPS with the SNAP package. +See the :doc:`Build package ` doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_style mliap ` + +**Default:** none diff --git a/doc/src/compute_smd_ulsph_effm.rst b/doc/src/compute_smd_ulsph_effm.rst new file mode 100644 index 0000000000..94b1a6b6fe --- /dev/null +++ b/doc/src/compute_smd_ulsph_effm.rst @@ -0,0 +1,56 @@ +.. index:: compute smd/ulsph/effm + +compute smd/ulsph/effm command +================================ + +Syntax +"""""" + +.. code-block:: LAMMPS + + compute ID group-ID smd/ulsph/effm + +* ID, group-ID are documented in :doc:`compute ` command +* smd/ulsph/effm = style name of this compute command + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute 1 all smd/ulsph/effm + +Description +""""""""""" + +Define a computation that outputs the effective shear modulus for +particles interacting via the updated Lagrangian SPH pair style. + +See `this PDF guide `_ to using Smooth +Mach Dynamics in LAMMPS. + +**Output info:** + +This compute calculates a per-particle vector, which can be accessed +by any command that uses per-particle values from a compute as input. +See the :doc:`Howto output ` doc page for an overview of +LAMMPS output options. + +The per-particle vector contains the current effective per atom shear +modulus as computed by the :doc:`pair smd/ulsph ` pair +style. + +Restrictions +"""""""""""" + +This compute is part of the USER-SMD package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. This compute can +only be used for particles which interact with the updated Lagrangian +SPH pair style. + +Related commands +"""""""""""""""" + +:doc:`pair smd/ulsph ` + +**Default:** none diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index 4e42c4523b..cf9339a30d 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -391,7 +391,9 @@ of :math:`K N_{elem}^3` columns. These values can be accessed by any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` doc -page for an overview of LAMMPS output options. +page for an overview of LAMMPS output options. To see how this command +can be used within a Python workflow to train SNAP potentials, +see the examples in `FitSNAP `_. Restrictions """""""""""" diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst index d695603ded..127518535f 100644 --- a/doc/src/delete_atoms.rst +++ b/doc/src/delete_atoms.rst @@ -89,7 +89,7 @@ number of atoms in the system. Note that this is not done for molecular systems (see the :doc:`atom_style ` command), regardless of the *compress* setting, since it would foul up the bond connectivity that has already been assigned. However, the -:doc:`reset_ids ` command can be used after this command to +:doc:`reset_atom_ids ` command can be used after this command to accomplish the same thing. Note that the re-assignment of IDs is not really a compression, where @@ -157,7 +157,7 @@ using molecule template files via the :doc:`molecule ` and Related commands """""""""""""""" -:doc:`create_atoms `, :doc:`reset_ids ` +:doc:`create_atoms `, :doc:`reset_atom_ids ` Default """"""" diff --git a/doc/src/dihedral_class2.rst b/doc/src/dihedral_class2.rst index 034020429b..efc835b619 100644 --- a/doc/src/dihedral_class2.rst +++ b/doc/src/dihedral_class2.rst @@ -111,34 +111,34 @@ be listed under a *AngleTorsion Coeffs* heading and you must leave out the *at*, i.e. only list 8 coefficients after the dihedral type. * *at* -* :math:`D_1` (energy/radian) -* :math:`D_2` (energy/radian) -* :math:`D_3` (energy/radian) -* :math:`E_1` (energy/radian) -* :math:`E_2` (energy/radian) -* :math:`E_3` (energy/radian) +* :math:`D_1` (energy) +* :math:`D_2` (energy) +* :math:`D_3` (energy) +* :math:`E_1` (energy) +* :math:`E_2` (energy) +* :math:`E_3` (energy) * :math:`\theta_1` (degrees) * :math:`\theta_2` (degrees) -:math:`\theta_1` and :math:`\theta_2` are specified in degrees, but LAMMPS converts -them to radians internally; hence the units of :math:`D` and :math:`E` are in -energy/radian. +:math:`\theta_1` and :math:`\theta_2` are specified in degrees, but +LAMMPS converts them to radians internally; hence the various +:math:`D` and :math:`E` are effectively energy per radian. -For the :math:`E_{aat}` formula, each line in a -:doc:`dihedral_coeff ` command in the input script lists -4 coefficients, the first of which is *aat* to indicate they are -AngleAngleTorsion coefficients. In a data file, these coefficients -should be listed under a *AngleAngleTorsion Coeffs* heading and you -must leave out the *aat*, i.e. only list 3 coefficients after the -dihedral type. +For the :math:`E_{aat}` formula, each line in a :doc:`dihedral_coeff +` command in the input script lists 4 coefficients, +the first of which is *aat* to indicate they are AngleAngleTorsion +coefficients. In a data file, these coefficients should be listed +under a *AngleAngleTorsion Coeffs* heading and you must leave out the +*aat*, i.e. only list 3 coefficients after the dihedral type. * *aat* -* :math:`M` (energy/radian\^2) +* :math:`M` (energy) * :math:`\theta_1` (degrees) * :math:`\theta_2` (degrees) -:math:`\theta_1` and :math:`\theta_2` are specified in degrees, but LAMMPS converts -them to radians internally; hence the units of M are in energy/radian\^2. +:math:`\theta_1` and :math:`\theta_2` are specified in degrees, but +LAMMPS converts them to radians internally; hence :math:`M` is +effectively energy per radian\^2. For the :math:`E_{bb13}` formula, each line in a :doc:`dihedral_coeff ` command in the input script lists diff --git a/doc/src/dihedral_quadratic.rst b/doc/src/dihedral_quadratic.rst index bdc5f79559..2b95e6ff30 100644 --- a/doc/src/dihedral_quadratic.rst +++ b/doc/src/dihedral_quadratic.rst @@ -39,9 +39,13 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -* :math:`K` (energy/radian\^2) +* :math:`K` (energy) * :math:`\phi_0` (degrees) +:math:`\phi_0` is specified in degrees, but LAMMPS converts it to +radians internally; hence :math:`K` is effectively energy per +radian\^2. + ---------- Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 5745c0f69e..4a9bc99e9b 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -123,87 +123,85 @@ current list of pair styles and parameters that can be varied by this fix. See the doc pages for individual pair styles and their energy formulas for the meaning of these parameters: -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`born ` | a,b,c | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`born/coul/long, born/coul/msm ` | coulombic_cutoff | type global | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`buck ` | a,c | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`buck/coul/long, buck/coul/msm ` | coulombic_cutoff | type global | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`buck/mdf ` | a,c | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`coul/cut ` | scale | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`coul/cut/soft ` | lambda | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`coul/debye ` | scale | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`coul/dsf ` | coulombic_cutoff | type global | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`coul/long, coul/msm ` | coulombic_cutoff, scale | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`coul/long/soft ` | scale, lambda, coulombic_cutoff | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`eam, eam/alloy, eam/fs ` | scale | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`gauss ` | a | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`lennard/mdf ` | A,B | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`lj/class2 ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`lj/class2/coul/cut, lj/class2/coul/long ` | epsilon,sigma,coulombic_cutoff | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`lj/cut ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm ` | epsilon,sigma,coulombic_cutoff | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`lj/cut/coul/cut/soft, lj/cut/coul/long/soft ` | epsilon,sigma,lambda,coulombic_cutoff | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`lj/cut/coul/dsf ` | cutoff | type global | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`lj/cut/tip4p/cut ` | epsilon,sigma,coulombic_cutoff | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`lj/cut/soft ` | epsilon,sigma,lambda | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`lj/expand ` | epsilon,sigma,delta | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`lj/mdf ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`lj/sf/dipole/sf ` | epsilon,sigma,scale | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`lubricate ` | mu | global | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`mie/cut ` | epsilon,sigma,gamma_repulsive,gamma_attractive | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`morse, morse/smooth/linear ` | D0,R0,alpha | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`morse/soft ` | D0,R0,alpha,lambda | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`nm/cut ` | E0,R0,m,n | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`nm/cut/coul/cut, nm/cut/coul/long ` | E0,R0,m,n,coulombic_cutoff | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`reax/c ` | chi, eta, gamma | type global | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`spin/dmi ` | coulombic_cutoff | type global | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`spin/exchange ` | coulombic_cutoff | type global | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`spin/magelec ` | coulombic_cutoff | type global | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`spin/neel ` | coulombic_cutoff | type global | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`table ` | table_cutoff | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`ufm ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`soft ` | a | type pairs | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ -| | | | -+---------------------------------------------------------------------+--------------------------------------------------+-------------+ ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`born ` | a,b,c | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`born/coul/long, born/coul/msm ` | coulombic_cutoff | type global | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`buck ` | a,c | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`buck/coul/long, buck/coul/msm ` | coulombic_cutoff | type global | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`buck/mdf ` | a,c | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`coul/cut ` | scale | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`coul/cut/soft ` | lambda | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`coul/debye ` | scale | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`coul/dsf ` | coulombic_cutoff | type global | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`coul/long, coul/msm ` | coulombic_cutoff, scale | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`coul/long/soft ` | scale, lambda, coulombic_cutoff | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`eam, eam/alloy, eam/fs ` | scale | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`gauss ` | a | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lennard/mdf ` | A,B | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/class2 ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/class2/coul/cut, lj/class2/coul/long ` | epsilon,sigma,coulombic_cutoff | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/cut ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm ` | epsilon,sigma,coulombic_cutoff | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/cut/coul/cut/soft, lj/cut/coul/long/soft ` | epsilon,sigma,lambda,coulombic_cutoff | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/cut/coul/dsf ` | cutoff | type global | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/cut/tip4p/cut ` | epsilon,sigma,coulombic_cutoff | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/cut/soft ` | epsilon,sigma,lambda | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/expand ` | epsilon,sigma,delta | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/mdf ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/sf/dipole/sf ` | epsilon,sigma,scale | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lubricate ` | mu | global | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`mie/cut ` | epsilon,sigma,gamma_repulsive,gamma_attractive | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`morse, morse/smooth/linear ` | D0,R0,alpha | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`morse/soft ` | D0,R0,alpha,lambda | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`nm/cut ` | E0,R0,m,n | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`nm/cut/coul/cut, nm/cut/coul/long ` | E0,R0,m,n,coulombic_cutoff | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`reax/c ` | chi, eta, gamma | type global | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`spin/dmi ` | coulombic_cutoff | type global | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`spin/exchange ` | coulombic_cutoff | type global | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`spin/magelec ` | coulombic_cutoff | type global | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`spin/neel ` | coulombic_cutoff | type global | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`table ` | table_cutoff | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`ufm ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`soft ` | a | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ .. note:: diff --git a/doc/src/fix_adapt_fep.rst b/doc/src/fix_adapt_fep.rst index 3e5d419353..d587690473 100644 --- a/doc/src/fix_adapt_fep.rst +++ b/doc/src/fix_adapt_fep.rst @@ -117,63 +117,63 @@ change. This is the current list of pair styles and parameters that can be varied by this fix. See the doc pages for individual pair styles and their energy formulas for the meaning of these parameters: -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`born ` | a,b,c | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`buck ` | a,c | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`buck/mdf ` | a,c | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`coul/cut ` | scale | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`coul/cut/soft ` | lambda | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`coul/long, coul/msm ` | scale | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`coul/long/soft ` | scale, lambda | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`eam ` | scale | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`gauss ` | a | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lennard/mdf ` | a,b | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/class2 ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/class2/coul/cut, lj/class2/coul/long ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/cut ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/cut/soft ` | epsilon,sigma,lambda | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/cut/coul/cut/soft, lj/cut/coul/long/soft ` | epsilon,sigma,lambda | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/cut/tip4p/cut, lj/cut/tip4p/long ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/cut/tip4p/long/soft ` | epsilon,sigma,lambda | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/expand ` | epsilon,sigma,delta | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/mdf ` | epsilon,sigma | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`lj/sf/dipole/sf ` | epsilon,sigma,scale | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`mie/cut ` | epsilon,sigma,gamR,gamA | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`morse, morse/smooth/linear ` | d0,r0,alpha | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`morse/soft ` | d0,r0,alpha,lambda | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`nm/cut ` | e0,r0,nn,mm | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`nm/cut/coul/cut, nm/cut/coul/long ` | e0,r0,nn,mm | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`ufm ` | epsilon,sigma,scale | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ -| :doc:`soft ` | a | type pairs | -+---------------------------------------------------------------------+-------------------------+------------+ ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`born ` | a,b,c | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`buck ` | a,c | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`buck/mdf ` | a,c | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`coul/cut ` | scale | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`coul/cut/soft ` | lambda | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`coul/long, coul/msm ` | scale | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`coul/long/soft ` | scale, lambda | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`eam ` | scale | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`gauss ` | a | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lennard/mdf ` | a,b | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/class2 ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/class2/coul/cut, lj/class2/coul/long ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/cut ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/cut/soft ` | epsilon,sigma,lambda | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/cut/coul/cut/soft, lj/cut/coul/long/soft ` | epsilon,sigma,lambda | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/cut/tip4p/cut, lj/cut/tip4p/long ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/cut/tip4p/long/soft ` | epsilon,sigma,lambda | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/expand ` | epsilon,sigma,delta | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/mdf ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`lj/sf/dipole/sf ` | epsilon,sigma,scale | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`mie/cut ` | epsilon,sigma,gamR,gamA | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`morse, morse/smooth/linear ` | d0,r0,alpha | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`morse/soft ` | d0,r0,alpha,lambda | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`nm/cut ` | e0,r0,nn,mm | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`nm/cut/coul/cut, nm/cut/coul/long ` | e0,r0,nn,mm | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`ufm ` | epsilon,sigma,scale | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ +| :doc:`soft ` | a | type pairs | ++------------------------------------------------------------------------------+-------------------------+------------+ .. note:: diff --git a/doc/src/fix_qbmsst.rst b/doc/src/fix_qbmsst.rst index b7a4f49300..112c5f1842 100644 --- a/doc/src/fix_qbmsst.rst +++ b/doc/src/fix_qbmsst.rst @@ -15,7 +15,7 @@ Syntax * dir = *x* or *y* or *z* * shockvel = shock velocity (strictly positive, velocity units) * zero or more keyword/value pairs may be appended -* keyword = *q* or *mu* or *p0* or *v0* or *e0* or *tscale* or *damp* or *seed*\ or *f_max* or *N_f* or *eta* or *beta* or *T_init* +* keyword = *q* or *mu* or *p0* or *v0* or *e0* or *tscale* or *damp* or *seed* or *f_max* or *N_f* or *eta* or *beta* or *T_init* .. parsed-literal:: diff --git a/doc/src/fix_restrain.rst b/doc/src/fix_restrain.rst index d3cdecd46a..fdc5be06bc 100644 --- a/doc/src/fix_restrain.rst +++ b/doc/src/fix_restrain.rst @@ -183,11 +183,13 @@ the restraint is with the following coefficients: -* :math:`K` (energy/radian\^2) +* :math:`K` (energy) * :math:`\theta_0` (degrees) -:math:`K` and :math:`\theta_0` are specified with the fix. Note that the usual 1/2 -factor is included in :math:`K`. +:math:`K` and :math:`\theta_0` are specified with the fix. +:math:`\theta_0` is specified in degrees, but LAMMPS converts it to +radians internally; hence :math:`K` is effectively energy per +radian\^2. Note that the usual 1/2 factor is included in :math:`K`. ---------- diff --git a/doc/src/fix_tune_kspace.rst b/doc/src/fix_tune_kspace.rst index 66a3fef024..744db9dcf3 100644 --- a/doc/src/fix_tune_kspace.rst +++ b/doc/src/fix_tune_kspace.rst @@ -93,7 +93,7 @@ Related commands """""""""""""""" :doc:`kspace_style `, :doc:`boundary ` -:doc:`kspace_modify `, :doc:`pair_style lj/cut/coul/long `, :doc:`pair_style lj/charmm/coul/long `, :doc:`pair_style lj/long `, :doc:`pair_style lj/long/coul/long `, +:doc:`kspace_modify `, :doc:`pair_style lj/cut/coul/long `, :doc:`pair_style lj/charmm/coul/long `, :doc:`pair_style lj/long `, :doc:`pair_style lj/long/coul/long `, :doc:`pair_style buck/coul/long ` Default diff --git a/doc/src/improper_class2.rst b/doc/src/improper_class2.rst index be50a18299..1345a1ed6f 100644 --- a/doc/src/improper_class2.rst +++ b/doc/src/improper_class2.rst @@ -74,29 +74,31 @@ commands. These are the 2 coefficients for the :math:`E_i` formula: -* :math:`K` (energy/radian\^2) +* :math:`K` (energy) * :math:`\chi_0` (degrees) -:math:`\chi_0` is specified in degrees, but LAMMPS converts it to radians -internally; hence the units of K are in energy/radian\^2. +:math:`\chi_0` is specified in degrees, but LAMMPS converts it to +radians internally; hence :math:`K` is effectively energy per +radian\^2. -For the :math:`E_{aa}` formula, each line in a -:doc:`improper_coeff ` command in the input script lists -7 coefficients, the first of which is *aa* to indicate they are -AngleAngle coefficients. In a data file, these coefficients should be -listed under a *AngleAngle Coeffs* heading and you must leave out the -*aa*, i.e. only list 6 coefficients after the improper type. +For the :math:`E_{aa}` formula, each line in a :doc:`improper_coeff +` command in the input script lists 7 coefficients, +the first of which is *aa* to indicate they are AngleAngle +coefficients. In a data file, these coefficients should be listed +under a *AngleAngle Coeffs* heading and you must leave out the *aa*, +i.e. only list 6 coefficients after the improper type. * *aa* -* :math:`M_1` (energy/distance) -* :math:`M_2` (energy/distance) -* :math:`M_3` (energy/distance) +* :math:`M_1` (energy) +* :math:`M_2` (energy) +* :math:`M_3` (energy) * :math:`\theta_1` (degrees) * :math:`\theta_2` (degrees) * :math:`\theta_3` (degrees) -The theta values are specified in degrees, but LAMMPS converts them to -radians internally; hence the units of M are in energy/radian\^2. +The :math:`\theta` values are specified in degrees, but LAMMPS +converts them to radians internally; hence the hence the various +:math:`M` are effectively energy per radian\^2. ---------- @@ -109,7 +111,8 @@ produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, USER-OMP and OPT packages, respectively. They are only enabled if -LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. +LAMMPS was built with those packages. See the :doc:`Build package +` doc page for more info. You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the diff --git a/doc/src/improper_harmonic.rst b/doc/src/improper_harmonic.rst index 0f525ff34b..204d7e95c4 100644 --- a/doc/src/improper_harmonic.rst +++ b/doc/src/improper_harmonic.rst @@ -59,11 +59,12 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -* :math:`K` (energy/radian\^2) +* :math:`K` (energy) * :math:`\chi_0` (degrees) -:math:`\chi_0` is specified in degrees, but LAMMPS converts it to radians -internally; hence the units of K are in energy/radian\^2. +:math:`\chi_0` is specified in degrees, but LAMMPS converts it to +radians internally; hence :math:`K` is effectively energy per +radian\^2. ---------- @@ -76,11 +77,13 @@ produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, USER-OMP and OPT packages, respectively. They are only enabled if -LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. +LAMMPS was built with those packages. See the :doc:`Build package +` doc page for more info. You can specify the accelerated styles explicitly in your input script -by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the -:doc:`suffix ` command in your input script. +by including their suffix, or you can use the :doc:`-suffix +command-line switch ` when you invoke LAMMPS, or you can +use the :doc:`suffix ` command in your input script. See the :doc:`Speed packages ` doc page for more instructions on how to use the accelerated styles effectively. diff --git a/doc/src/kspace_style.rst b/doc/src/kspace_style.rst index 4b28c0a3c3..5b45b00353 100644 --- a/doc/src/kspace_style.rst +++ b/doc/src/kspace_style.rst @@ -437,7 +437,7 @@ virial, so this contribution is not included. Related commands """""""""""""""" -:doc:`kspace_modify `, :doc:`pair_style lj/cut/coul/long `, :doc:`pair_style lj/charmm/coul/long `, :doc:`pair_style lj/long/coul/long `, :doc:`pair_style buck/coul/long ` +:doc:`kspace_modify `, :doc:`pair_style lj/cut/coul/long `, :doc:`pair_style lj/charmm/coul/long `, :doc:`pair_style lj/long/coul/long `, :doc:`pair_style buck/coul/long ` Default """"""" diff --git a/doc/src/minimize.rst b/doc/src/minimize.rst index d14d988555..d300672ebb 100644 --- a/doc/src/minimize.rst +++ b/doc/src/minimize.rst @@ -231,7 +231,7 @@ so that its energy is 0.0 at the cutoff via the :doc:`pair_modify ` command. See the doc pages for individual :doc:`pair styles ` for details. Note that Coulombic potentials always have a cutoff, unless versions with a -long-range component are used (e.g. :doc:`pair_style lj/cut/coul/long `). The CHARMM potentials go to 0.0 at +long-range component are used (e.g. :doc:`pair_style lj/cut/coul/long `). The CHARMM potentials go to 0.0 at the cutoff (e.g. :doc:`pair_style lj/charmm/coul/charmm `), as do the GROMACS potentials (e.g. :doc:`pair_style lj/gromacs `). diff --git a/doc/src/package.rst b/doc/src/package.rst index 0761c2b573..238dc50115 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -518,7 +518,7 @@ script are supported by the KOKKOS package. In this case data can stay on the GPU for many timesteps without being moved between the host and GPU, if you use the *device* value. If your script uses styles (e.g. fixes) which are not yet supported by the KOKKOS package, then data has -to be move between the host and device anyway, so it is typically faster +to be moved between the host and device anyway, so it is typically faster to let the host handle communication, by using the *host* value. Using *host* instead of *no* will enable use of multiple threads to pack/unpack communicated data. When running small systems on a GPU, diff --git a/doc/src/pair_cs.rst b/doc/src/pair_cs.rst index 9790c2defd..438d982d73 100644 --- a/doc/src/pair_cs.rst +++ b/doc/src/pair_cs.rst @@ -120,7 +120,7 @@ the "/cs" in the name: * :doc:`pair_style buck/coul/long ` * :doc:`pair_style coul/long ` * :doc:`pair_style coul/wolf ` -* :doc:`pair_style lj/cut/coul/long ` +* :doc:`pair_style lj/cut/coul/long ` * :doc:`pair_style lj/class2/coul/long ` except that they correctly treat the special case where the distance diff --git a/doc/src/pair_lj.rst b/doc/src/pair_lj.rst index 21357ab45f..31b73d2c3a 100644 --- a/doc/src/pair_lj.rst +++ b/doc/src/pair_lj.rst @@ -1,109 +1,15 @@ .. index:: pair_style lj/cut +.. index:: pair_style lj/cut/gpu +.. index:: pair_style lj/cut/intel +.. index:: pair_style lj/cut/kk +.. index:: pair_style lj/cut/opt +.. index:: pair_style lj/cut/omp + pair_style lj/cut command ========================= -pair_style lj/cut/gpu command -============================= - -pair_style lj/cut/intel command -=============================== - -pair_style lj/cut/kk command -============================ - -pair_style lj/cut/opt command -============================= - -pair_style lj/cut/omp command -============================= - -pair_style lj/cut/coul/cut command -================================== - -pair_style lj/cut/coul/cut/gpu command -====================================== - -pair_style lj/cut/coul/cut/kk command -===================================== - -pair_style lj/cut/coul/cut/omp command -====================================== - -pair_style lj/cut/coul/debye command -==================================== - -pair_style lj/cut/coul/debye/gpu command -======================================== - -pair_style lj/cut/coul/debye/kk command -======================================= - -pair_style lj/cut/coul/debye/omp command -======================================== - -pair_style lj/cut/coul/dsf command -================================== - -pair_style lj/cut/coul/dsf/gpu command -====================================== - -pair_style lj/cut/coul/dsf/kk command -===================================== - -pair_style lj/cut/coul/dsf/omp command -====================================== - -pair_style lj/cut/coul/long command -=================================== - -pair_style lj/cut/coul/long/gpu command -======================================= - -pair_style lj/cut/coul/long/kk command -====================================== - -pair_style lj/cut/coul/long/intel command -========================================= - -pair_style lj/cut/coul/long/opt command -======================================= - -pair_style lj/cut/coul/long/omp command -======================================= - -pair_style lj/cut/coul/msm command -================================== - -pair_style lj/cut/coul/msm/gpu command -====================================== - -pair_style lj/cut/coul/msm/omp command -====================================== - -pair_style lj/cut/coul/wolf command -=================================== - -pair_style lj/cut/coul/wolf/omp command -======================================= - -pair_style lj/cut/tip4p/cut command -=================================== - -pair_style lj/cut/tip4p/cut/omp command -======================================= - -pair_style lj/cut/tip4p/long command -==================================== - -pair_style lj/cut/tip4p/long/gpu command -======================================== - -pair_style lj/cut/tip4p/long/omp command -======================================== - -pair_style lj/cut/tip4p/long/opt command -======================================== +Accelerator Variants: *lj/cut/gpu*, *lj/cut/intel*, *lj/cut/kk*, *lj/cut/opt*, *lj/cut/omp* Syntax """""" @@ -112,46 +18,13 @@ Syntax pair_style style args -* style = *lj/cut* or *lj/cut/coul/cut* or *lj/cut/coul/debye* or *lj/cut/coul/dsf* or *lj/cut/coul/long* *lj/cut/coul/msm* or *lj/cut/tip4p/long* +* style = *lj/cut* * args = list of arguments for a particular style .. parsed-literal:: *lj/cut* args = cutoff cutoff = global cutoff for Lennard Jones interactions (distance units) - *lj/cut/coul/cut* args = cutoff (cutoff2) - cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) - cutoff2 = global cutoff for Coulombic (optional) (distance units) - *lj/cut/coul/debye* args = kappa cutoff (cutoff2) - kappa = inverse of the Debye length (inverse distance units) - cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) - cutoff2 = global cutoff for Coulombic (optional) (distance units) - *lj/cut/coul/dsf* args = alpha cutoff (cutoff2) - alpha = damping parameter (inverse distance units) - cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) - cutoff2 = global cutoff for Coulombic (distance units) - *lj/cut/coul/long* args = cutoff (cutoff2) - cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) - cutoff2 = global cutoff for Coulombic (optional) (distance units) - *lj/cut/coul/msm* args = cutoff (cutoff2) - cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) - cutoff2 = global cutoff for Coulombic (optional) (distance units) - *lj/cut/coul/wolf* args = alpha cutoff (cutoff2) - alpha = damping parameter (inverse distance units) - cutoff = global cutoff for LJ (and Coulombic if only 2 arg) (distance units) - cutoff2 = global cutoff for Coulombic (optional) (distance units) - *lj/cut/tip4p/cut* args = otype htype btype atype qdist cutoff (cutoff2) - otype,htype = atom types for TIP4P O and H - btype,atype = bond and angle types for TIP4P waters - qdist = distance from O atom to massless charge (distance units) - cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) - cutoff2 = global cutoff for Coulombic (optional) (distance units) - *lj/cut/tip4p/long* args = otype htype btype atype qdist cutoff (cutoff2) - otype,htype = atom types for TIP4P O and H - btype,atype = bond and angle types for TIP4P waters - qdist = distance from O atom to massless charge (distance units) - cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) - cutoff2 = global cutoff for Coulombic (optional) (distance units) Examples """""""" @@ -162,46 +35,6 @@ Examples pair_coeff * * 1 1 pair_coeff 1 1 1 1.1 2.8 - pair_style lj/cut/coul/cut 10.0 - pair_style lj/cut/coul/cut 10.0 8.0 - pair_coeff * * 100.0 3.0 - pair_coeff 1 1 100.0 3.5 9.0 - pair_coeff 1 1 100.0 3.5 9.0 9.0 - - pair_style lj/cut/coul/debye 1.5 3.0 - pair_style lj/cut/coul/debye 1.5 2.5 5.0 - pair_coeff * * 1.0 1.0 - pair_coeff 1 1 1.0 1.5 2.5 - pair_coeff 1 1 1.0 1.5 2.5 5.0 - - pair_style lj/cut/coul/dsf 0.05 2.5 10.0 - pair_coeff * * 1.0 1.0 - pair_coeff 1 1 1.0 1.0 2.5 - - pair_style lj/cut/coul/long 10.0 - pair_style lj/cut/coul/long 10.0 8.0 - pair_coeff * * 100.0 3.0 - pair_coeff 1 1 100.0 3.5 9.0 - - pair_style lj/cut/coul/msm 10.0 - pair_style lj/cut/coul/msm 10.0 8.0 - pair_coeff * * 100.0 3.0 - pair_coeff 1 1 100.0 3.5 9.0 - - pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0 - pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0 10.0 - pair_coeff * * 100.0 3.0 - pair_coeff 1 1 100.0 3.5 9.0 - - pair_style lj/cut/coul/wolf 0.2 5. 10.0 - pair_coeff * * 1.0 1.0 - pair_coeff 1 1 1.0 1.0 2.5 - - pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 - pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0 - pair_coeff * * 100.0 3.0 - pair_coeff 1 1 100.0 3.5 9.0 - Description """"""""""" @@ -214,150 +47,36 @@ given by \left(\frac{\sigma}{r}\right)^6 \right] \qquad r < r_c -Rc is the cutoff. +:math:`r_c` is the cutoff. -Style *lj/cut/coul/cut* adds a Coulombic pairwise interaction given by +See the :doc:`lj/cut/coul ` styles to add a Coulombic +pairwise interaction and the :doc:`lj/cut/tip4p ` styles to +add the TIP4P water model. -.. math:: +Coefficients +"""""""""""" - E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c - -where C is an energy-conversion constant, :math:`q_i` and :math:`q_j` -are the charges on the 2 atoms, and :math:`\epsilon` is the dielectric -constant which can be set by the :doc:`dielectric ` command. -If one cutoff is specified in the pair_style command, it is used for -both the LJ and Coulombic terms. If two cutoffs are specified, they are -used as cutoffs for the LJ and Coulombic terms respectively. - -Style *lj/cut/coul/debye* adds an additional exp() damping factor -to the Coulombic term, given by - -.. math:: - - E = \frac{C q_i q_j}{\epsilon r} \exp(- \kappa r) \qquad r < r_c - -where :math:`\kappa` is the inverse of the Debye length. This potential -is another way to mimic the screening effect of a polar solvent. - -Style *lj/cut/coul/dsf* computes the Coulombic term via the damped -shifted force model described in :ref:`Fennell `, given by: - -.. math:: - - E = - q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + - \left( \frac{\mbox{erfc} (\alpha r_c)}{r_c^2} + \frac{2\alpha}{\sqrt{\pi}}\frac{\exp (-\alpha^2 r^2_c)}{r_c} \right)(r-r_c) \right] \qquad r < r_c - -where :math:`\alpha` is the damping parameter and erfc() is the complementary -error-function. This potential is essentially a short-range, -spherically-truncated, charge-neutralized, shifted, pairwise *1/r* -summation. The potential is based on Wolf summation, proposed as an -alternative to Ewald summation for condensed phase systems where -charge screening causes electrostatic interactions to become -effectively short-ranged. In order for the electrostatic sum to be -absolutely convergent, charge neutralization within the cutoff radius -is enforced by shifting the potential through placement of image -charges on the cutoff sphere. Convergence can often be improved by -setting :math:`\alpha` to a small non-zero value. - -Styles *lj/cut/coul/long* and *lj/cut/coul/msm* compute the same -Coulombic interactions as style *lj/cut/coul/cut* except that an -additional damping factor is applied to the Coulombic term so it can -be used in conjunction with the :doc:`kspace_style ` -command and its *ewald* or *pppm* option. The Coulombic cutoff -specified for this style means that pairwise interactions within this -distance are computed directly; interactions outside that distance are -computed in reciprocal space. - -Style *coul/wolf* adds a Coulombic pairwise interaction via the Wolf -summation method, described in :ref:`Wolf `, given by: - -.. math:: - - E_i = \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + - \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c - -where :math:`\alpha` is the damping parameter, and erfc() is the -complementary error-function terms. This potential is essentially a -short-range, spherically-truncated, charge-neutralized, shifted, -pairwise *1/r* summation. With a manipulation of adding and subtracting -a self term (for i = j) to the first and second term on the -right-hand-side, respectively, and a small enough :math:`\alpha` damping -parameter, the second term shrinks and the potential becomes a -rapidly-converging real-space summation. With a long enough cutoff and -small enough :math:`\alpha` parameter, the energy and forces calculated by the -Wolf summation method approach those of the Ewald sum. So it is a means -of getting effective long-range interactions with a short-range -potential. - -Styles *lj/cut/tip4p/cut* and *lj/cut/tip4p/long* implement the TIP4P -water model of :ref:`(Jorgensen) `, which introduces a massless -site located a short distance away from the oxygen atom along the -bisector of the HOH angle. The atomic types of the oxygen and -hydrogen atoms, the bond and angle types for OH and HOH interactions, -and the distance to the massless charge site are specified as -pair_style arguments. Style *lj/cut/tip4p/cut* uses a cutoff for -Coulomb interactions; style *lj/cut/tip4p/long* is for use with a -long-range Coulombic solver (Ewald or PPPM). - -.. note:: - - For each TIP4P water molecule in your system, the atom IDs for - the O and 2 H atoms must be consecutive, with the O atom first. This - is to enable LAMMPS to "find" the 2 H atoms associated with each O - atom. For example, if the atom ID of an O atom in a TIP4P water - molecule is 500, then its 2 H atoms must have IDs 501 and 502. - -See the :doc:`Howto tip4p ` doc page for more information -on how to use the TIP4P pair styles and lists of parameters to set. -Note that the neighbor list cutoff for Coulomb interactions is -effectively extended by a distance 2\*qdist when using the TIP4P pair -style, to account for the offset distance of the fictitious charges on -O atoms in water molecules. Thus it is typically best in an -efficiency sense to use a LJ cutoff >= Coulombic cutoff + 2\*qdist, to -shrink the size of the neighbor list. This leads to slightly larger -cost for the long-range calculation, so you can test the trade-off for -your model. - -For all of the *lj/cut* pair styles, the following coefficients 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, or by mixing as -described below: +The following coefficients 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, or by mixing as described below: * :math:`\epsilon` (energy units) * :math:`\sigma` (distance units) -* cutoff1 (distance units) -* cutoff2 (distance units) +* LJ cutoff (distance units) Note that :math:`\sigma` is defined in the LJ formula as the zero-crossing distance for the potential, not as the energy minimum at :math:`2^{\frac{1}{6}} \sigma`. -The latter 2 coefficients are optional. If not specified, the global -LJ and Coulombic cutoffs specified in the pair_style command are used. -If only one cutoff is specified, it is used as the cutoff for both LJ -and Coulombic interactions for this type pair. If both coefficients -are specified, they are used as the LJ and Coulombic cutoffs for this -type pair. You cannot specify 2 cutoffs for style *lj/cut*\ , since it -has no Coulombic terms. - -For *lj/cut/coul/long* and *lj/cut/coul/msm* and *lj/cut/tip4p/cut* -and *lj/cut/tip4p/long* only the LJ cutoff can be specified since a -Coulombic cutoff cannot be specified for an individual I,J type pair. -All type pairs use the same global Coulombic cutoff specified in the -pair_style command. +The last coefficient is optional. If not specified, the global +LJ cutoff specified in the pair_style command are used. ---------- A version of these styles with a soft core, *lj/cut/soft*\ , suitable for use in free energy calculations, is part of the USER-FEP package and is documented with the :doc:`pair_style */soft ` -styles. The version with soft core is only available if LAMMPS was built -with that package. See the :doc:`Build package ` doc page -for more info. +styles. ---------- @@ -381,21 +100,17 @@ instructions on how to use the accelerated styles effectively. ---------- -**Mixing, shift, table, tail correction, restart, rRESPA info**\ : +**Mixing, shift, table, tail correction, restart, rRESPA info:** For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distance for all of the lj/cut pair styles can be mixed. -The default mix value is *geometric*\ . See the "pair_modify" command +The default mix value is *geometric*. See the "pair_modify" command for details. All of the *lj/cut* pair styles support the :doc:`pair_modify ` shift option for the energy of the Lennard-Jones portion of the pair interaction. -The *lj/cut/coul/long* and *lj/cut/tip4p/long* pair styles support the -:doc:`pair_modify ` table option since they can tabulate -the short-range portion of the long-range Coulombic interaction. - All of the *lj/cut* pair styles support the :doc:`pair_modify ` tail option for adding a long-range tail correction to the energy and pressure for the Lennard-Jones @@ -404,7 +119,7 @@ portion of the pair interaction. All of the *lj/cut* pair styles write their information to :doc:`binary restart files `, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file. -The *lj/cut* and *lj/cut/coul/long* pair styles support the use of the +The *lj/cut* pair styles support the use of the *inner*\ , *middle*\ , and *outer* keywords of the :doc:`run_style respa ` command, meaning the pairwise forces can be partitioned by distance at different levels of the rRESPA hierarchy. The other styles only support the *pair* keyword of run_style respa. @@ -412,30 +127,17 @@ See the :doc:`run_style ` command for details. ---------- -Restrictions -"""""""""""" - -The *lj/cut/coul/long* and *lj/cut/tip4p/long* styles are part of the -KSPACE package. The *lj/cut/tip4p/cut* style is part of the MOLECULE -package. These styles are only enabled if LAMMPS was built with those -packages. See the :doc:`Build package ` doc page for -more info. - Related commands """""""""""""""" -:doc:`pair_coeff ` +* :doc:`pair_coeff ` +* :doc:`pair_style lj/cut/coul/cut ` +* :doc:`pair_style lj/cut/coul/debye ` +* :doc:`pair_style lj/cut/coul/dsf ` +* :doc:`pair_style lj/cut/coul/long ` +* :doc:`pair_style lj/cut/coul/msm ` +* :doc:`pair_style lj/cut/coul/wolf ` +* :doc:`pair_style lj/cut/tip4p/cut ` +* :doc:`pair_style lj/cut/tip4p/long ` **Default:** none - ----------- - -.. _Jorgensen2: - -**(Jorgensen)** Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem -Phys, 79, 926 (1983). - -.. _Fennell2: - -**(Fennell)** C. J. Fennell, J. D. Gezelter, J Chem Phys, 124, -234104 (2006). diff --git a/doc/src/pair_lj_cut_coul.rst b/doc/src/pair_lj_cut_coul.rst new file mode 100644 index 0000000000..fda3fd29c5 --- /dev/null +++ b/doc/src/pair_lj_cut_coul.rst @@ -0,0 +1,328 @@ +.. index:: pair_style lj/cut/coul/cut +.. index:: pair_style lj/cut/coul/cut/gpu +.. index:: pair_style lj/cut/coul/cut/kk +.. index:: pair_style lj/cut/coul/cut/omp +.. index:: pair_style lj/cut/coul/debye +.. index:: pair_style lj/cut/coul/debye/gpu +.. index:: pair_style lj/cut/coul/debye/kk +.. index:: pair_style lj/cut/coul/debye/omp +.. index:: pair_style lj/cut/coul/dsf +.. index:: pair_style lj/cut/coul/dsf/gpu +.. index:: pair_style lj/cut/coul/dsf/kk +.. index:: pair_style lj/cut/coul/dsf/omp +.. index:: pair_style lj/cut/coul/long +.. index:: pair_style lj/cut/coul/long/gpu +.. index:: pair_style lj/cut/coul/long/kk +.. index:: pair_style lj/cut/coul/long/intel +.. index:: pair_style lj/cut/coul/long/opt +.. index:: pair_style lj/cut/coul/long/omp +.. index:: pair_style lj/cut/coul/msm +.. index:: pair_style lj/cut/coul/msm/gpu +.. index:: pair_style lj/cut/coul/msm/omp +.. index:: pair_style lj/cut/coul/wolf +.. index:: pair_style lj/cut/coul/wolf/omp + +pair_style lj/cut/coul/cut command +================================== + +Accelerator Variants: *lj/cut/coul/cut/gpu*, *lj/cut/coul/cut/kk*, *lj/cut/coul/cut/omp* + +pair_style lj/cut/coul/debye command +==================================== + +Accelerator Variants: *lj/cut/coul/debye/gpu*, lj/cut/coul/debye/kk, *lj/cut/coul/debye/omp* + +pair_style lj/cut/coul/dsf command +================================== + +Accelerator Variants: *lj/cut/coul/dsf/gpu*, *lj/cut/coul/dsf/kk*, *lj/cut/coul/dsf/omp* + +pair_style lj/cut/coul/long command +=================================== + +Accelerator Variants: *lj/cut/coul/long/gpu*, *lj/cut/coul/long/kk*, *lj/cut/coul/long/intel*, *lj/cut/coul/long/opt*, *lj/cut/coul/long/omp* + +pair_style lj/cut/coul/msm command +================================== + +Accelerator Variants: *lj/cut/coul/msm/gpu*, *lj/cut/coul/msm/omp* + +pair_style lj/cut/coul/wolf command +=================================== + +Accelerator Variants: *lj/cut/coul/wolf/omp* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style style args + +* style = *lj/cut/coul/cut* or *lj/cut/coul/debye* or *lj/cut/coul/dsf* or *lj/cut/coul/long* *lj/cut/coul/msm* or *lj/cut/coul/wolf* +* args = list of arguments for a particular style + +.. parsed-literal:: + + *lj/cut/coul/cut* args = cutoff (cutoff2) + cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + *lj/cut/coul/debye* args = kappa cutoff (cutoff2) + kappa = inverse of the Debye length (inverse distance units) + cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + *lj/cut/coul/dsf* args = alpha cutoff (cutoff2) + alpha = damping parameter (inverse distance units) + cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (distance units) + *lj/cut/coul/long* args = cutoff (cutoff2) + cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + *lj/cut/coul/msm* args = cutoff (cutoff2) + cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + *lj/cut/coul/wolf* args = alpha cutoff (cutoff2) + alpha = damping parameter (inverse distance units) + cutoff = global cutoff for LJ (and Coulombic if only 2 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style lj/cut/coul/cut 10.0 + pair_style lj/cut/coul/cut 10.0 8.0 + pair_coeff * * 100.0 3.0 + pair_coeff 1 1 100.0 3.5 9.0 + pair_coeff 1 1 100.0 3.5 9.0 9.0 + + pair_style lj/cut/coul/debye 1.5 3.0 + pair_style lj/cut/coul/debye 1.5 2.5 5.0 + pair_coeff * * 1.0 1.0 + pair_coeff 1 1 1.0 1.5 2.5 + pair_coeff 1 1 1.0 1.5 2.5 5.0 + + pair_style lj/cut/coul/dsf 0.05 2.5 10.0 + pair_coeff * * 1.0 1.0 + pair_coeff 1 1 1.0 1.0 2.5 + + pair_style lj/cut/coul/long 10.0 + pair_style lj/cut/coul/long 10.0 8.0 + pair_coeff * * 100.0 3.0 + pair_coeff 1 1 100.0 3.5 9.0 + + pair_style lj/cut/coul/msm 10.0 + pair_style lj/cut/coul/msm 10.0 8.0 + pair_coeff * * 100.0 3.0 + pair_coeff 1 1 100.0 3.5 9.0 + + pair_style lj/cut/coul/wolf 0.2 5. 10.0 + pair_coeff * * 1.0 1.0 + pair_coeff 1 1 1.0 1.0 2.5 + +Description +""""""""""" + +The *lj/cut/coul* styles compute the standard 12/6 Lennard-Jones potential, +given by + +.. math:: + + E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c + +:math:`r_c` is the cutoff. + +Style *lj/cut/coul/cut* adds a Coulombic pairwise interaction given by + +.. math:: + + E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c + +where :math:`C` is an energy-conversion constant, :math:`q_i` and :math:`q_j` +are the charges on the 2 atoms, and :math:`\epsilon` is the dielectric +constant which can be set by the :doc:`dielectric ` command. +If one cutoff is specified in the pair_style command, it is used for +both the LJ and Coulombic terms. If two cutoffs are specified, they are +used as cutoffs for the LJ and Coulombic terms respectively. + +Style *lj/cut/coul/debye* adds an additional exp() damping factor +to the Coulombic term, given by + +.. math:: + + E = \frac{C q_i q_j}{\epsilon r} \exp(- \kappa r) \qquad r < r_c + +where :math:`\kappa` is the inverse of the Debye length. This potential +is another way to mimic the screening effect of a polar solvent. + +Style *lj/cut/coul/dsf* computes the Coulombic term via the damped +shifted force model described in :ref:`Fennell `, given by: + +.. math:: + + E = + q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + + \left( \frac{\mbox{erfc} (\alpha r_c)}{r_c^2} + \frac{2\alpha}{\sqrt{\pi}}\frac{\exp (-\alpha^2 r^2_c)}{r_c} \right)(r-r_c) \right] \qquad r < r_c + +where :math:`\alpha` is the damping parameter and erfc() is the complementary +error-function. This potential is essentially a short-range, +spherically-truncated, charge-neutralized, shifted, pairwise *1/r* +summation. The potential is based on Wolf summation, proposed as an +alternative to Ewald summation for condensed phase systems where +charge screening causes electrostatic interactions to become +effectively short-ranged. In order for the electrostatic sum to be +absolutely convergent, charge neutralization within the cutoff radius +is enforced by shifting the potential through placement of image +charges on the cutoff sphere. Convergence can often be improved by +setting :math:`\alpha` to a small non-zero value. + +Styles *lj/cut/coul/long* and *lj/cut/coul/msm* compute the same +Coulombic interactions as style *lj/cut/coul/cut* except that an +additional damping factor is applied to the Coulombic term so it can +be used in conjunction with the :doc:`kspace_style ` +command and its *ewald* or *pppm* option. The Coulombic cutoff +specified for this style means that pairwise interactions within this +distance are computed directly; interactions outside that distance are +computed in reciprocal space. + +Style *coul/wolf* adds a Coulombic pairwise interaction via the Wolf +summation method, described in :ref:`Wolf `, given by: + +.. math:: + + E_i = \frac{1}{2} \sum_{j \neq i} + \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + + \frac{1}{2} \sum_{j \neq i} + \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c + +where :math:`\alpha` is the damping parameter, and erfc() is the +complementary error-function terms. This potential is essentially a +short-range, spherically-truncated, charge-neutralized, shifted, +pairwise *1/r* summation. With a manipulation of adding and subtracting +a self term (for i = j) to the first and second term on the +right-hand-side, respectively, and a small enough :math:`\alpha` damping +parameter, the second term shrinks and the potential becomes a +rapidly-converging real-space summation. With a long enough cutoff and +small enough :math:`\alpha` parameter, the energy and forces calculated by the +Wolf summation method approach those of the Ewald sum. So it is a means +of getting effective long-range interactions with a short-range +potential. + +Coefficients +"""""""""""" + +For all of the *lj/cut/coul* pair styles, the following coefficients 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, or by mixing as +described below: + +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* cutoff1 (distance units) +* cutoff2 (distance units) + +Note that :math:`\sigma` is defined in the LJ formula as the zero-crossing +distance for the potential, not as the energy minimum at :math:`2^{\frac{1}{6}} \sigma`. + +The latter 2 coefficients are optional. If not specified, the global +LJ and Coulombic cutoffs specified in the pair_style command are used. +If only one cutoff is specified, it is used as the cutoff for both LJ +and Coulombic interactions for this type pair. If both coefficients +are specified, they are used as the LJ and Coulombic cutoffs for this +type pair. + +For *lj/cut/coul/long* and *lj/cut/coul/msm* only the LJ cutoff can be +specified since a Coulombic cutoff cannot be specified for an individual I,J +type pair. All type pairs use the same global Coulombic cutoff specified in +the pair_style command. + +---------- + +A version of these styles with a soft core, *lj/cut/coul/soft*\ and +*lj/cut/coul/long/soft*\ , suitable for use in free energy calculations, is +part of the USER-FEP package and is documented with the :doc:`pair_style */soft ` styles. + +---------- + +Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the :doc:`Speed packages ` doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the +:doc:`suffix ` command in your input script. + +See the :doc:`Speed packages ` doc page for more +instructions on how to use the accelerated styles effectively. + +---------- + +**Mixing, shift, table, tail correction, restart, rRESPA info**\ : + +For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance for all of the lj/cut pair styles can be mixed. +The default mix value is *geometric*\ . See the "pair_modify" command +for details. + +All of the *lj/cut* pair styles support the +:doc:`pair_modify ` shift option for the energy of the +Lennard-Jones portion of the pair interaction. + +The *lj/cut/coul/long* pair styles support the +:doc:`pair_modify ` table option since they can tabulate +the short-range portion of the long-range Coulombic interaction. + +All of the *lj/cut* pair styles support the +:doc:`pair_modify ` tail option for adding a long-range +tail correction to the energy and pressure for the Lennard-Jones +portion of the pair interaction. + +All of the *lj/cut* pair styles write their information to :doc:`binary restart files `, so pair_style and pair_coeff commands do +not need to be specified in an input script that reads a restart file. + +The *lj/cut/coul/long* pair styles support the use of the +*inner*\ , *middle*\ , and *outer* keywords of the :doc:`run_style respa ` command, meaning the pairwise forces can be +partitioned by distance at different levels of the rRESPA hierarchy. +The other styles only support the *pair* keyword of run_style respa. +See the :doc:`run_style ` command for details. + +---------- + +Restrictions +"""""""""""" + +The *lj/cut/coul/long* styles are part of the KSPACE package. +These styles are only enabled if LAMMPS was built with those +packages. See the :doc:`Build package ` doc page for +more info. + +Related commands +"""""""""""""""" + +:doc:`pair_coeff ` + +**Default:** none + +---------- + +.. _Wolf3: + +**(Wolf)** D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem +Phys, 110, 8254 (1999). + +.. _Fennell2: + +**(Fennell)** C. J. Fennell, J. D. Gezelter, J Chem Phys, 124, +234104 (2006). diff --git a/doc/src/pair_lj_cut_tip4p.rst b/doc/src/pair_lj_cut_tip4p.rst new file mode 100644 index 0000000000..cbfd6b9a17 --- /dev/null +++ b/doc/src/pair_lj_cut_tip4p.rst @@ -0,0 +1,230 @@ +.. index:: pair_style lj/cut/tip4p/cut +.. index:: pair_style lj/cut/tip4p/cut/omp +.. index:: pair_style lj/cut/tip4p/long +.. index:: pair_style lj/cut/tip4p/long/gpu +.. index:: pair_style lj/cut/tip4p/long/omp +.. index:: pair_style lj/cut/tip4p/long/opt + + +pair_style lj/cut/tip4p/cut command +=================================== + +Accelerator Variants: *lj/cut/tip4p/cut/omp* + +pair_style lj/cut/tip4p/long command +==================================== + +Accelerator Variants: *lj/cut/tip4p/long/gpu*, *lj/cut/tip4p/long/omp*, *lj/cut/tip4p/long/opt* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style style args + +* style = *lj/cut/tip4p/cut* or *lj/cut/tip4p/long* +* args = list of arguments for a particular style + +.. parsed-literal:: + + *lj/cut/tip4p/cut* args = otype htype btype atype qdist cutoff (cutoff2) + otype,htype = atom types for TIP4P O and H + btype,atype = bond and angle types for TIP4P waters + qdist = distance from O atom to massless charge (distance units) + cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + *lj/cut/tip4p/long* args = otype htype btype atype qdist cutoff (cutoff2) + otype,htype = atom types for TIP4P O and H + btype,atype = bond and angle types for TIP4P waters + qdist = distance from O atom to massless charge (distance units) + cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0 + pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0 10.0 + pair_coeff * * 100.0 3.0 + pair_coeff 1 1 100.0 3.5 9.0 + + pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 + pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0 + pair_coeff * * 100.0 3.0 + pair_coeff 1 1 100.0 3.5 9.0 + +Description +""""""""""" + +The *lj/cut/tip4p* styles compute the standard 12/6 Lennard-Jones potential, +given by + +.. math:: + + E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c + +:math:`r_c` is the cutoff. + +They add Coulombic pairwise interactions given by + +.. math:: + + E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c + +where :math:`C` is an energy-conversion constant, :math:`q_i` and :math:`q_j` +are the charges on the 2 atoms, and :math:`\epsilon` is the dielectric +constant which can be set by the :doc:`dielectric ` command. +If one cutoff is specified in the pair_style command, it is used for +both the LJ and Coulombic terms. If two cutoffs are specified, they are +used as cutoffs for the LJ and Coulombic terms respectively. + +Style *lj/cut/tip4p/long* compute the same +Coulombic interactions as style *lj/cut/tip4p/cut* except that an +additional damping factor is applied to the Coulombic term so it can +be used in conjunction with the :doc:`kspace_style ` +command and its *ewald* or *pppm* option. The Coulombic cutoff +specified for this style means that pairwise interactions within this +distance are computed directly; interactions outside that distance are +computed in reciprocal space. + +The *lj/cut/tip4p* styles implement the TIP4P +water model of :ref:`(Jorgensen) `, which introduces a massless +site located a short distance away from the oxygen atom along the +bisector of the HOH angle. The atomic types of the oxygen and +hydrogen atoms, the bond and angle types for OH and HOH interactions, +and the distance to the massless charge site are specified as +pair_style arguments. Style *lj/cut/tip4p/cut* uses a cutoff for +Coulomb interactions; style *lj/cut/tip4p/long* is for use with a +long-range Coulombic solver (Ewald or PPPM). + +.. note:: + + For each TIP4P water molecule in your system, the atom IDs for + the O and 2 H atoms must be consecutive, with the O atom first. This + is to enable LAMMPS to "find" the 2 H atoms associated with each O + atom. For example, if the atom ID of an O atom in a TIP4P water + molecule is 500, then its 2 H atoms must have IDs 501 and 502. + +See the :doc:`Howto tip4p ` doc page for more information +on how to use the TIP4P pair styles and lists of parameters to set. +Note that the neighbor list cutoff for Coulomb interactions is +effectively extended by a distance 2\*qdist when using the TIP4P pair +style, to account for the offset distance of the fictitious charges on +O atoms in water molecules. Thus it is typically best in an +efficiency sense to use a LJ cutoff >= Coulombic cutoff + 2\*qdist, to +shrink the size of the neighbor list. This leads to slightly larger +cost for the long-range calculation, so you can test the trade-off for +your model. + +Coefficients +"""""""""""" + +For all of the *lj/cut* pair styles, the following coefficients 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, or by mixing as +described below: + +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* LJ cutoff (distance units) + +Note that :math:`\sigma` is defined in the LJ formula as the zero-crossing +distance for the potential, not as the energy minimum at :math:`2^{\frac{1}{6}} \sigma`. + +The last coefficient is optional. If not specified, the global +LJ cutoff specified in the pair_style command is used. + +For *lj/cut/tip4p/cut* and *lj/cut/tip4p/long* only the LJ cutoff can be +specified since a Coulombic cutoff cannot be specified for an individual I,J +type pair. All type pairs use the same global Coulombic cutoff specified in +the pair_style command. + +---------- + +A version of these styles with a soft core, *lj/cut/tip4p/long/soft*\ , suitable +for use in free energy calculations, is part of the USER-FEP package and +is documented with the :doc:`pair_style */soft ` +styles. + +---------- + +Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the :doc:`Speed packages ` doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the +:doc:`suffix ` command in your input script. + +See the :doc:`Speed packages ` doc page for more +instructions on how to use the accelerated styles effectively. + +---------- + +**Mixing, shift, table, tail correction, restart, rRESPA info**\ : + +For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance for all of the lj/cut pair styles can be mixed. +The default mix value is *geometric*\ . See the "pair_modify" command +for details. + +All of the *lj/cut* pair styles support the +:doc:`pair_modify ` shift option for the energy of the +Lennard-Jones portion of the pair interaction. + +The *lj/cut/coul/long* and *lj/cut/tip4p/long* pair styles support the +:doc:`pair_modify ` table option since they can tabulate +the short-range portion of the long-range Coulombic interaction. + +All of the *lj/cut* pair styles support the +:doc:`pair_modify ` tail option for adding a long-range +tail correction to the energy and pressure for the Lennard-Jones +portion of the pair interaction. + +All of the *lj/cut* pair styles write their information to :doc:`binary restart files `, so pair_style and pair_coeff commands do +not need to be specified in an input script that reads a restart file. + +The *lj/cut* and *lj/cut/coul/long* pair styles support the use of the +*inner*\ , *middle*\ , and *outer* keywords of the :doc:`run_style respa ` command, meaning the pairwise forces can be +partitioned by distance at different levels of the rRESPA hierarchy. +The other styles only support the *pair* keyword of run_style respa. +See the :doc:`run_style ` command for details. + +---------- + +Restrictions +"""""""""""" + +The *lj/cut/tip4p/long* styles are part of the +KSPACE package. The *lj/cut/tip4p/cut* style is part of the MOLECULE +package. These styles are only enabled if LAMMPS was built with those +packages. See the :doc:`Build package ` doc page for +more info. + +Related commands +"""""""""""""""" + +:doc:`pair_coeff ` + +**Default:** none + +---------- + +.. _Jorgensen2: + +**(Jorgensen)** Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem +Phys, 79, 926 (1983). diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst index ed7caea86f..d96e35a7f4 100644 --- a/doc/src/pair_mliap.rst +++ b/doc/src/pair_mliap.rst @@ -8,7 +8,19 @@ Syntax .. code-block:: LAMMPS - pair_style mliap + pair_style mliap ... keyword values ... + +* two keyword/value pairs must be appended +* keyword = *model* or *descriptor* + + .. parsed-literal:: + + *model* values = style filename + style = *linear* or *quadratic* + filename = name of file containing model definitions + *descriptor* values = style filename + style = *sna* + filename = name of file containing descriptor definitions Examples """""""" @@ -22,8 +34,8 @@ Examples Description """"""""""" -Pair style *mliap* provides a general interface to families of -machine-learning interatomic potentials. It provides separate +Pair style *mliap* provides a general interface to families of +machine-learning interatomic potentials. It allows separate definitions of the interatomic potential functional form (*model*) and the geometric quantities that characterize the atomic positions (*descriptor*). By defining *model* and *descriptor* separately, @@ -34,6 +46,9 @@ and one descriptor, *sna*, the SNAP descriptor used by :doc:`pair_style snap ` command. The pair_style *mliap* command must be followed by two keywords *model* and *descriptor* in either order. A single @@ -46,10 +61,10 @@ where N is the number of LAMMPS atom types. The *model* keyword is followed by a model style, currently limited to either *linear* or *quadratic*. In both cases, -this is followed by a single argument specifying the model filename containing the -linear or quadratic coefficients for a set of elements. +this is followed by a single argument specifying the model filename containing the +parameters for a set of elements. The model filename usually ends in the *.mliap.model* extension. -It may contain coefficients for many elements. The only requirement is that it +It may contain parameters for many elements. The only requirement is that it contain at least those element names appearing in the *pair_coeff* command. @@ -58,10 +73,10 @@ but follows a strict format after that. The first non-blank non-comment line must contain two integers: * nelems = Number of elements -* ncoeff = Number of coefficients +* nparams = Number of parameters This is followed by one block for each of the *nelem* elements. -Each block consists of *ncoeff* coefficients, one per line. +Each block consists of *nparams* parameters, one per line. Note that this format is similar, but not identical to that used for the :doc:`pair_style snap ` coefficient file. Specifically, the line containing the element weight and radius is omitted, @@ -131,6 +146,6 @@ See the :doc:`Build package ` doc page for more info. Related commands """""""""""""""" -:doc:`pair_style snap `, +:doc:`pair_style snap `, :doc:`compute mliap ` **Default:** none diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 443573743d..4feaeacad0 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -201,21 +201,21 @@ accelerated styles exist. * :doc:`lj/class2/soft ` - COMPASS (class 2) force field with no Coulomb with a soft core * :doc:`lj/cubic ` - LJ with cubic after inflection point * :doc:`lj/cut ` - cutoff Lennard-Jones potential without Coulomb -* :doc:`lj/cut/coul/cut ` - LJ with cutoff Coulomb +* :doc:`lj/cut/coul/cut ` - LJ with cutoff Coulomb * :doc:`lj/cut/coul/cut/soft ` - LJ with cutoff Coulomb with a soft core -* :doc:`lj/cut/coul/debye ` - LJ with Debye screening added to Coulomb -* :doc:`lj/cut/coul/dsf ` - LJ with Coulomb via damped shifted forces -* :doc:`lj/cut/coul/long ` - LJ with long-range Coulomb +* :doc:`lj/cut/coul/debye ` - LJ with Debye screening added to Coulomb +* :doc:`lj/cut/coul/dsf ` - LJ with Coulomb via damped shifted forces +* :doc:`lj/cut/coul/long ` - LJ with long-range Coulomb * :doc:`lj/cut/coul/long/cs ` - LJ with long-range Coulomb with core/shell adjustments * :doc:`lj/cut/coul/long/soft ` - LJ with long-range Coulomb with a soft core -* :doc:`lj/cut/coul/msm ` - LJ with long-range MSM Coulomb -* :doc:`lj/cut/coul/wolf ` - LJ with Coulomb via Wolf potential +* :doc:`lj/cut/coul/msm ` - LJ with long-range MSM Coulomb +* :doc:`lj/cut/coul/wolf ` - LJ with Coulomb via Wolf potential * :doc:`lj/cut/dipole/cut ` - point dipoles with cutoff * :doc:`lj/cut/dipole/long ` - point dipoles with long-range Ewald * :doc:`lj/cut/soft ` - LJ with a soft core * :doc:`lj/cut/thole/long ` - LJ with Coulomb with thole damping -* :doc:`lj/cut/tip4p/cut ` - LJ with cutoff Coulomb for TIP4P water -* :doc:`lj/cut/tip4p/long ` - LJ with long-range Coulomb for TIP4P water +* :doc:`lj/cut/tip4p/cut ` - LJ with cutoff Coulomb for TIP4P water +* :doc:`lj/cut/tip4p/long ` - LJ with long-range Coulomb for TIP4P water * :doc:`lj/cut/tip4p/long/soft ` - LJ with cutoff Coulomb for TIP4P water with a soft core * :doc:`lj/expand ` - Lennard-Jones for variable size particles * :doc:`lj/expand/coul/long ` - Lennard-Jones for variable size particles with long-range Coulomb diff --git a/doc/src/pair_table.rst b/doc/src/pair_table.rst index 19b95fd5d3..cb01e56e85 100644 --- a/doc/src/pair_table.rst +++ b/doc/src/pair_table.rst @@ -98,7 +98,7 @@ more of the optional keywords listed above for the pair_style command. These are *ewald* or *pppm* or *msm* or *dispersion* or *tip4p*\ . This is so LAMMPS can insure the short-range potential and long-range solver are compatible with each other, as it does for other -short-range pair styles, such as :doc:`pair_style lj/cut/coul/long `. Note that it is up to you to insure +short-range pair styles, such as :doc:`pair_style lj/cut/coul/long `. Note that it is up to you to insure the tabulated values for each pair of atom types has the correct functional form to be compatible with the matching long-range solver. diff --git a/doc/src/pair_thole.rst b/doc/src/pair_thole.rst index 7adf267469..9850ed4f44 100644 --- a/doc/src/pair_thole.rst +++ b/doc/src/pair_thole.rst @@ -182,7 +182,7 @@ Related commands """""""""""""""" :doc:`fix drude `, :doc:`fix langevin/drude `, :doc:`fix drude/transform `, :doc:`compute temp/drude ` -:doc:`pair_style lj/cut/coul/long ` +:doc:`pair_style lj/cut/coul/long ` **Default:** none diff --git a/doc/src/reset_ids.rst b/doc/src/reset_atom_ids.rst similarity index 92% rename from doc/src/reset_ids.rst rename to doc/src/reset_atom_ids.rst index bc7ad31927..e83d65d546 100644 --- a/doc/src/reset_ids.rst +++ b/doc/src/reset_atom_ids.rst @@ -1,14 +1,14 @@ -.. index:: reset_ids +.. index:: reset_atom_ids -reset_ids command -================= +reset_atom_ids command +====================== Syntax """""" .. code-block:: LAMMPS - reset_ids keyword values ... + reset_atom_ids keyword values ... * zero or more keyword/value pairs may be appended * keyword = *sort* @@ -22,8 +22,8 @@ Examples .. code-block:: LAMMPS - reset_ids - reset_ids sort yes + reset_atom_ids + reset_atom_ids sort yes Description """"""""""" @@ -77,7 +77,7 @@ processor have consecutive IDs, as the :doc:`create_atoms that are owned by other processors. The :doc:`comm_modify cutoff ` command can be used to correct this issue. Or you can define a pair style before using this command. If you do the former, you should unset the comm_modify cutoff after using - reset_ids so that subsequent communication is not inefficient. + reset_atom_ids so that subsequent communication is not inefficient. Restrictions """""""""""" diff --git a/doc/src/reset_mol_ids.rst b/doc/src/reset_mol_ids.rst new file mode 100644 index 0000000000..0d6063b3ef --- /dev/null +++ b/doc/src/reset_mol_ids.rst @@ -0,0 +1,116 @@ +.. index:: reset_mol_ids + +reset_mol_ids command +===================== + +Syntax +"""""" + +.. parsed-literal:: + + reset_mol_ids group-ID keyword value ... + +* group-ID = ID of group of atoms whose molecule IDs will be reset +* zero or more keyword/value pairs may be appended +* keyword = *compress* or *offset* or *single* + + .. parsed-literal:: + + *compress* value = *yes* or *no* + *offset* value = *Noffset* >= -1 + *single* value = *yes* or *no* to treat single atoms (no bonds) as molecules + +Examples +"""""""" + +.. code-block:: LAMMPS + + reset_mol_ids all + reset_mol_ids all offset 10 single yes + reset_mol_ids solvent compress yes offset 100 + reset_mol_ids solvent compress no + +Description +""""""""""" + +Reset molecule IDs for a group of atoms based on current bond +connectivity. This will typically create a new set of molecule IDs +for atoms in the group. Only molecule IDs for atoms in the specified +group are reset; molecule IDs for atoms not in the group are not +changed. + +For purposes of this operation, molecules are identified by the current +bond connectivity in the system, which may or may not be consistent with +the current molecule IDs. A molecule in this context is a set of atoms +connected to each other with explicit bonds. The specific algorithm +used is the one of :doc:`compute fragment/atom ` +Once the molecules are identified and a new molecule ID computed for +each, this command will update the current molecule ID for all atoms in +the group with the new molecule ID. Note that if the group excludes +atoms within molecules, one (physical) molecule may become two or more +(logical) molecules. For example if the group excludes atoms in the +middle of a linear chain, then each end of the chain is considered an +independent molecule and will be assigned a different molecule ID. + +This can be a useful operation to perform after running reactive +molecular dynamics run with :doc:`fix bond/react `, +:doc:`fix bond/create `, or :doc:`fix bond/break +`, all of which can change molecule topologies. It can +also be useful after molecules have been deleted with the +:doc:`delete_atoms ` command or after a simulation which +has lost molecules, e.g. via the :doc:`fix evaporate ` +command. + +The *compress* keyword determines how new molecule IDs are computed. If +the setting is *yes* (the default) and there are N molecules in the +group, the new molecule IDs will be a set of N contiguous values. See +the *offset* keyword for details on selecting the range of these values. +If the setting is *no*, the molecule ID of every atom in the molecule +will be set to the smallest atom ID of any atom in the molecule. + +The *single* keyword determines whether single atoms (not bonded to +another atom) are treated as one-atom molecules or not, based on the +*yes* or *no* setting. If the setting is *no* (the default), their +molecule IDs are set to 0. This setting can be important if the new +molecule IDs will be used as input to other commands such as +:doc:`compute chunk/atom molecule ` or :doc:`fix +rigid molecule `. + +The *offset* keyword is only used if the *compress* setting is *yes*. +Its default value is *Noffset* = -1. In that case, if the specified +group is *all*, then the new compressed molecule IDs will range from 1 +to N. If the specified group is not *all* and the largest molecule ID +of atoms outside that group is M, then the new compressed molecule IDs will +range from M+1 to M+N, to avoid collision with existing molecule +IDs. If an *Noffset* >= 0 is specified, then the new compressed +molecule IDs will range from *Noffset*\ +1 to *Noffset*\ +N. If the group +is not *all* there may be collisions with the molecule IDs of other atoms. + +.. note:: + + The same as explained for the :doc:`compute fragment/atom + ` command, molecules are identified using the + current bond topology. This will not account for bonds broken by + the :doc:`bond_style quartic ` command because it + does not perform a full update of the bond topology data structures + within LAMMPS. + +Restrictions +"""""""""""" +none + +Related commands +"""""""""""""""" + +:doc:`reset_atom_ids `, :doc:`fix bond/react `, +:doc:`fix bond/create `, +:doc:`fix bond/break `, +:doc:`fix evaporate `, +:doc:`delete_atoms `, +:doc:`compute fragment/atom ` + +Default +""""""" + +The default keyword settings are compress = yes, single = no, and +offset = -1. diff --git a/doc/utils/check-styles.py b/doc/utils/check-styles.py index a5bf31801c..40e6109f5b 100755 --- a/doc/utils/check-styles.py +++ b/doc/utils/check-styles.py @@ -52,6 +52,7 @@ minimize = {} pair = {} reader = {} region = {} +total = 0 upper = re.compile("[A-Z]+") gpu = re.compile("(.+)/gpu$") @@ -60,7 +61,7 @@ kokkos = re.compile("(.+)/kk$") kokkos_skip = re.compile("(.+)/kk/(host|device)$") omp = re.compile("(.+)/omp$") opt = re.compile("(.+)/opt$") -removed = re.compile("(.+)Deprecated$") +removed = re.compile("(.*)Deprecated$") def register_style(list,style,info): if style in list.keys(): @@ -119,6 +120,7 @@ for h in headers: # skip over internal styles w/o explicit documentation style = m[1] + total += 1 if upper.match(style): continue @@ -197,12 +199,13 @@ print("""Parsed style names w/o suffixes from C++ tree in %s: Fix styles: %3d Improper styles: %3d Integrate styles: %3d Kspace styles: %3d Minimize styles: %3d Pair styles: %3d - Reader styles: %3d Region styles: %3d""" \ + Reader styles: %3d Region styles: %3d +---------------------------------------------------- +Total number of styles (including suffixes): %d""" \ % (src, len(angle), len(atom), len(body), len(bond), \ len(command), len(compute), len(dihedral), len(dump), \ len(fix), len(improper), len(integrate), len(kspace), \ - len(minimize), len(pair), len(reader), len(region))) - + len(minimize), len(pair), len(reader), len(region), total)) counter = 0 diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py index ffb43e7bff..9441f9dac5 100644 --- a/doc/utils/sphinx-config/conf.py +++ b/doc/utils/sphinx-config/conf.py @@ -16,6 +16,13 @@ import sys import os +has_enchant = False +try: + import enchant + has_enchant = True +except: + pass + # If extensions (or modules to document with autodoc) are in another directory, # add these directories to sys.path here. If the directory is relative to the # documentation root, use os.path.abspath to make it absolute, like shown here. @@ -321,7 +328,7 @@ epub_author = 'The LAMMPS Developers' # configure spelling extension if present import importlib.util spelling_spec = importlib.util.find_spec("sphinxcontrib.spelling") -if spelling_spec: +if spelling_spec and has_enchant: extensions.append('sphinxcontrib.spelling') spelling_lang='en_US' diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 5378477fb7..632976c862 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -748,6 +748,7 @@ Eebt ees eFF efield +effm eflux eg Eggebrecht @@ -869,6 +870,7 @@ evalue Evanseck evdwl Everaers +Evgeny evirials ewald Ewald @@ -1483,6 +1485,7 @@ Kumar Kuronen Kusters Kutta +Kuznetsov kx Lackmann Ladd @@ -2029,6 +2032,7 @@ nhc NiAlH Nicklas Niklasson +Nikolskiy Nimpropertype Ninteger Nissila @@ -2057,6 +2061,7 @@ nodeless nodeset nodesets Noehring +Noffset noforce Noid nolib @@ -2082,6 +2087,7 @@ Novint np Npair Npairs +nparams nparticle npernode nph @@ -3201,6 +3207,7 @@ Voth vpz vratio Vries +Vsevolod Vsmall Vstream vtarget diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 index 254c551f4e..04ff545704 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 @@ -27,6 +27,7 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 +special_bonds lj 0 1 1 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk @@ -48,6 +49,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.07Aug19.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.30Jun20.duplex1.g++.1 similarity index 98% rename from examples/USER/cgdna/examples/oxDNA/duplex1/log.07Aug19.duplex1.g++.1 rename to examples/USER/cgdna/examples/oxDNA/duplex1/log.30Jun20.duplex1.g++.1 index 3a4b84bffd..42c22b9f76 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.07Aug19.duplex1.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.30Jun20.duplex1.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 @@ -12,7 +12,10 @@ newton off boundary p p p + + atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -35,9 +38,8 @@ read_data data.duplex1 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 9.5e-05 secs - read_data CPU = 0.001865 secs - + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds set atom * mass 3.1575 10 settings made for mass @@ -47,6 +49,12 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 +special_bonds lj 0 1 1 + 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 @@ -69,6 +77,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -99,9 +108,9 @@ run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.956 - ghost atom cutoff = 1.956 - binsize = 0.978, bins = 41 41 41 + master list distance cutoff = 1.9560004 + ghost atom cutoff = 2.5 + binsize = 0.97800022, bins = 41 41 41 5 neighbor lists, perpetual/occasional/extra = 5 0 0 (1) pair oxdna/excv, perpetual attributes: half, newton off @@ -128,8 +137,8 @@ Neighbor list info ... pair build: copy stencil: none bin: none -WARNING: Communication cutoff 1.956 is shorter than a bond length based estimate of 2.12875. This may lead to errors. (../comm.cpp:685) -Per MPI rank memory allocation (min/avg/max) = 2.836 | 2.836 | 2.836 Mbytes +0 ekin = 0 | erot = 0 | epot = -14.6424332448164 | etot = -14.6424332448164 +Per MPI rank memory allocation (min/avg/max) = 7.883 | 7.883 | 7.883 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4711818 0.0069384985 -1.4642433 2.5836586e-06 1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246 @@ -1133,34 +1142,34 @@ Step Temp E_pair E_mol TotEng Press 999000 ekin = 0.188315843917336 | erot = 0.335221830001114 | epot = -15.1659709188676 | etot = -14.6424332449491 1000000 ekin = 0.1816243230724 | erot = 0.33096613964385 | epot = -15.155023707645 | etot = -14.6424332449287 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -8.4815516e-05 -Loop time of 17.1797 on 1 procs for 1000000 steps with 10 atoms +Loop time of 15.696 on 1 procs for 1000000 steps with 10 atoms -Performance: 50291.944 tau/day, 58208.268 timesteps/s +Performance: 55045.770 tau/day, 63710.382 timesteps/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 | 13.871 | 13.871 | 13.871 | 0.0 | 80.74 -Bond | 0.52454 | 0.52454 | 0.52454 | 0.0 | 3.05 +Pair | 11.973 | 11.973 | 11.973 | 0.0 | 76.28 +Bond | 0.57492 | 0.57492 | 0.57492 | 0.0 | 3.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.87 -Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 -Modify | 2.4075 | 2.4075 | 2.4075 | 0.0 | 14.01 -Other | | 0.227 | | | 1.32 +Comm | 0.18391 | 0.18391 | 0.18391 | 0.0 | 1.17 +Output | 8e-06 | 8e-06 | 8e-06 | 0.0 | 0.00 +Modify | 2.7068 | 2.7068 | 2.7068 | 0.0 | 17.25 +Other | | 0.2573 | | | 1.64 -Nlocal: 10 ave 10 max 10 min +Nlocal: 10.0 ave 10.0 max 10.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min +Nghost: 0.0 ave 0.0 max 0.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 45 ave 45 max 45 min +Neighs: 37.0 ave 37.0 max 37.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 45 -Ave neighs/atom = 4.5 +Total # of neighbors = 37 +Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:17 +Total wall time: 0:00:15 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.07Aug19.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.30Jun20.duplex1.g++.4 similarity index 98% rename from examples/USER/cgdna/examples/oxDNA/duplex1/log.07Aug19.duplex1.g++.4 rename to examples/USER/cgdna/examples/oxDNA/duplex1/log.30Jun20.duplex1.g++.4 index 4616a7453a..ec5364e4bb 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.07Aug19.duplex1.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.30Jun20.duplex1.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 @@ -12,7 +12,10 @@ newton off boundary p p p + + atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -35,9 +38,8 @@ read_data data.duplex1 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 0.000216 secs - read_data CPU = 0.003061 secs - + special bonds CPU = 0.001 seconds + read_data CPU = 0.003 seconds set atom * mass 3.1575 10 settings made for mass @@ -47,6 +49,12 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 +special_bonds lj 0 1 1 + 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 @@ -69,6 +77,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -99,9 +108,9 @@ run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.956 - ghost atom cutoff = 1.956 - binsize = 0.978, bins = 41 41 41 + master list distance cutoff = 1.9560004 + ghost atom cutoff = 2.5 + binsize = 0.97800022, bins = 41 41 41 5 neighbor lists, perpetual/occasional/extra = 5 0 0 (1) pair oxdna/excv, perpetual attributes: half, newton off @@ -128,8 +137,8 @@ Neighbor list info ... pair build: copy stencil: none bin: none -WARNING: Communication cutoff 1.956 is shorter than a bond length based estimate of 2.12875. This may lead to errors. (../comm.cpp:685) -Per MPI rank memory allocation (min/avg/max) = 7.33 | 7.512 | 7.694 Mbytes +0 ekin = 0 | erot = 0 | epot = -14.6424332448164 | etot = -14.6424332448164 +Per MPI rank memory allocation (min/avg/max) = 7.605 | 7.662 | 7.719 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4711818 0.0069384985 -1.4642433 2.5836586e-06 1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246 @@ -1133,34 +1142,34 @@ Step Temp E_pair E_mol TotEng Press 999000 ekin = 0.18831584391307 | erot = 0.335221830005501 | epot = -15.1659709188615 | etot = -14.642433244943 1000000 ekin = 0.181624323067755 | erot = 0.330966139649165 | epot = -15.1550237076395 | etot = -14.6424332449226 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -8.4815516e-05 -Loop time of 18.6281 on 4 procs for 1000000 steps with 10 atoms +Loop time of 16.5005 on 4 procs for 1000000 steps with 10 atoms -Performance: 46381.610 tau/day, 53682.419 timesteps/s +Performance: 52362.058 tau/day, 60604.234 timesteps/s 99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.50691 | 7.0285 | 12.641 | 197.6 | 37.73 -Bond | 0.081876 | 0.27627 | 0.44175 | 28.5 | 1.48 +Pair | 0.51373 | 5.7702 | 10.408 | 174.5 | 34.97 +Bond | 0.084405 | 0.27056 | 0.44162 | 28.3 | 1.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.7692 | 2.0629 | 2.3468 | 17.0 | 11.07 -Output | 1.8e-05 | 2.625e-05 | 3e-05 | 0.0 | 0.00 -Modify | 0.17309 | 0.88362 | 1.5352 | 58.4 | 4.74 -Other | | 8.377 | | | 44.97 +Comm | 1.7403 | 2.0946 | 2.4247 | 18.8 | 12.69 +Output | 4e-05 | 6e-05 | 7.1e-05 | 0.0 | 0.00 +Modify | 0.17451 | 0.87938 | 1.53 | 58.2 | 5.33 +Other | | 7.486 | | | 45.37 -Nlocal: 2.5 ave 5 max 0 min +Nlocal: 2.5 ave 5.0 max 0.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min +Nghost: 7.5 ave 10.0 max 5.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 18.5 ave 35 max 0 min +Neighs: 16.0 ave 30.0 max 0.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Total # of neighbors = 74 -Ave neighs/atom = 7.4 +Total # of neighbors = 64 +Ave neighs/atom = 6.4 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:18 +Total wall time: 0:00:16 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 index 143e20c70b..8307d805c3 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 @@ -27,6 +27,7 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 +special_bonds lj 0 1 1 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk @@ -48,6 +49,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.07Aug19.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.07Aug19.duplex2.g++.1 deleted file mode 100644 index be12914ad6..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.07Aug19.duplex2.g++.1 +++ /dev/null @@ -1,1168 +0,0 @@ -LAMMPS (7 Aug 2019) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - special bonds CPU = 0.0001 secs - read_data CPU = 0.001436 secs - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 1000000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.956 - ghost atom cutoff = 1.956 - binsize = 0.978, bins = 41 41 41 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff 1.956 is shorter than a bond length based estimate of 2.12875. This may lead to errors. (../comm.cpp:685) -Per MPI rank memory allocation (min/avg/max) = 2.838 | 2.838 | 2.838 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 -1000 ekin = 1.54234964773389 | erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287 -2000 ekin = 1.85988866919215 | erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165 -3000 ekin = 2.68354339452998 | erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165 -4000 ekin = 2.04461800191989 | erot = 1.49015219763161 | epot = -24.2959428773347 | etot = -20.7611726777832 -5000 ekin = 1.76794859210155 | erot = 2.54289684465819 | epot = -24.2337587736863 | etot = -19.9229133369266 -6000 ekin = 3.1106424806079 | erot = 2.04409805200893 | epot = -24.1585729744133 | etot = -19.0038324417964 -7000 ekin = 3.21360097519306 | erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107 -8000 ekin = 2.82489935901743 | erot = 2.66790555575695 | epot = -24.0194805097633 | etot = -18.526675594989 -9000 ekin = 2.69381302856378 | erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972 -10000 ekin = 2.65765007662471 | erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334 -11000 ekin = 2.33860420545645 | erot = 2.06778039137701 | epot = -23.6589739475584 | etot = -19.2525893507249 -12000 ekin = 2.71377849618258 | erot = 2.08757199120023 | epot = -23.5483571834756 | etot = -18.7470066960928 -13000 ekin = 2.62930153930326 | erot = 2.36926332727578 | epot = -23.4509629615768 | etot = -18.4523980949977 -14000 ekin = 3.08200416316113 | erot = 2.52340746291245 | epot = -23.3378147651053 | etot = -17.7324031390317 -15000 ekin = 2.98008664779269 | erot = 1.871644860882 | epot = -23.1940665570191 | etot = -18.3423350483444 -16000 ekin = 2.18422481774796 | erot = 2.13029325858585 | epot = -23.0709946755646 | etot = -18.7564765992308 -17000 ekin = 1.86029951221073 | erot = 2.30856215831156 | epot = -22.9148241979648 | etot = -18.7459625274425 -18000 ekin = 2.26757205264074 | erot = 1.23282183419698 | epot = -22.7667657090377 | etot = -19.2663718222 -19000 ekin = 2.39717301992408 | erot = 2.43814713185076 | epot = -22.6249045514987 | etot = -17.7895843997239 -20000 ekin = 2.4972090427325 | erot = 2.14695469209109 | epot = -22.4687873897505 | etot = -17.8246236549269 -21000 ekin = 2.97591775854817 | erot = 2.40996811711196 | epot = -22.580475447988 | etot = -17.1945895723278 -22000 ekin = 3.04727168578733 | erot = 1.83825256427931 | epot = -22.6695853833015 | etot = -17.7840611332348 -23000 ekin = 2.64835731773193 | erot = 2.22162785501705 | epot = -22.6565689169972 | etot = -17.7865837442483 -24000 ekin = 2.64866576787001 | erot = 2.80157082833923 | epot = -22.6222797420052 | etot = -17.172043145796 -25000 ekin = 2.29527970143855 | erot = 2.22049811939068 | epot = -22.6228421013006 | etot = -18.1070642804714 -26000 ekin = 1.6242512251805 | erot = 2.52390475262917 | epot = -22.6746055892862 | etot = -18.5264496114765 -27000 ekin = 1.74746467550781 | erot = 3.7138606202505 | epot = -22.7150312690974 | etot = -17.253705973339 -28000 ekin = 2.26500128280479 | erot = 2.34791343563182 | epot = -22.7926648585827 | etot = -18.1797501401461 -29000 ekin = 2.04774074424512 | erot = 1.86347261547111 | epot = -22.8081204933408 | etot = -18.8969071336246 -30000 ekin = 2.41140146125466 | erot = 1.8629691542147 | epot = -22.7764612164305 | etot = -18.5020906009611 -31000 ekin = 2.76447800297261 | erot = 2.73932534046809 | epot = -22.7808698156252 | etot = -17.2770664721845 -32000 ekin = 2.08103539953574 | erot = 2.81216171106145 | epot = -22.8081908465747 | etot = -17.9149937359775 -33000 ekin = 2.08672340074227 | erot = 3.65510023442519 | epot = -22.7575363468642 | etot = -17.0157127116967 -34000 ekin = 2.34180742039869 | erot = 3.10027175201876 | epot = -22.6657421559553 | etot = -17.2236629835378 -35000 ekin = 2.32430602395272 | erot = 2.01607522370048 | epot = -22.5813705492547 | etot = -18.2409893016015 -36000 ekin = 1.91917507775106 | erot = 1.97289747304336 | epot = -22.481118994336 | etot = -18.5890464435415 -37000 ekin = 1.57560528527468 | erot = 2.63029511887644 | epot = -22.4456699464305 | etot = -18.2397695422794 -38000 ekin = 2.20652731867584 | erot = 2.89671984141264 | epot = -22.3965902387972 | etot = -17.2933430787087 -39000 ekin = 2.54765822667969 | erot = 2.47352619735436 | epot = -22.3525131983352 | etot = -17.3313287743011 -40000 ekin = 2.24172560748699 | erot = 1.87314319107769 | epot = -22.3791956830638 | etot = -18.2643268844991 -41000 ekin = 2.45176361826215 | erot = 2.49992612251746 | epot = -22.4441192111886 | etot = -17.492429470409 -42000 ekin = 2.68254780786499 | erot = 2.0438213169699 | epot = -22.4352265851614 | etot = -17.7088574603265 -43000 ekin = 2.39383336858508 | erot = 1.66587291396323 | epot = -22.4337243898147 | etot = -18.3740181072664 -44000 ekin = 2.30758870966957 | erot = 2.39381816537747 | epot = -22.4636201484765 | etot = -17.7622132734295 -45000 ekin = 1.84308929771583 | erot = 2.25880380151545 | epot = -22.5697712917434 | etot = -18.4678781925121 -46000 ekin = 1.98608215049724 | erot = 3.02136983211364 | epot = -22.5606085774834 | etot = -17.5531565948725 -47000 ekin = 1.31457586857023 | erot = 1.99780932836914 | epot = -22.5522289127255 | etot = -19.2398437157861 -48000 ekin = 2.59855199680394 | erot = 1.90772345027383 | epot = -22.5972680906755 | etot = -18.0909926435977 -49000 ekin = 2.32140483916261 | erot = 2.72932938830521 | epot = -22.6070371995253 | etot = -17.5563029720575 -50000 ekin = 2.48248035385828 | erot = 3.42713570109106 | epot = -22.5294064222472 | etot = -16.6197903672978 -51000 ekin = 2.73677705777971 | erot = 1.43285265191039 | epot = -22.4272695862992 | etot = -18.2576398766091 -52000 ekin = 3.03746109762767 | erot = 1.97878223690382 | epot = -22.4105817052323 | etot = -17.3943383707008 -53000 ekin = 2.4689045601064 | erot = 4.26434186327669 | epot = -22.4059567857723 | etot = -15.6727103623892 -54000 ekin = 2.48025904071626 | erot = 2.36957879662633 | epot = -22.4049729842648 | etot = -17.5551351469222 -55000 ekin = 2.28269445417385 | erot = 1.92149293107792 | epot = -22.4643082993723 | etot = -18.2601209141205 -56000 ekin = 2.36225428889468 | erot = 2.21818002425494 | epot = -22.5516502452858 | etot = -17.9712159321362 -57000 ekin = 2.5222034650231 | erot = 2.87044520913644 | epot = -22.6517599833464 | etot = -17.2591113091869 -58000 ekin = 2.50677816066749 | erot = 2.80087142998997 | epot = -22.7046490897181 | etot = -17.3969994990606 -59000 ekin = 2.7442153349817 | erot = 2.17375311266844 | epot = -22.7630968852436 | etot = -17.8451284375935 -60000 ekin = 3.28881699963203 | erot = 1.98491245229836 | epot = -22.7493813857703 | etot = -17.47565193384 -61000 ekin = 2.42749732003947 | erot = 1.80500042748844 | epot = -22.6954080097403 | etot = -18.4629102622124 -62000 ekin = 2.82051548232979 | erot = 1.69220614985812 | epot = -22.5840860651656 | etot = -18.0713644329777 -63000 ekin = 3.66818847100114 | erot = 1.91510536540652 | epot = -22.4235299160084 | etot = -16.8402360796007 -64000 ekin = 3.60192162647095 | erot = 3.02302140162941 | epot = -22.4028966408393 | etot = -15.777953612739 -65000 ekin = 3.37797300912953 | erot = 3.90646944425566 | epot = -22.3508227873684 | etot = -15.0663803339832 -66000 ekin = 2.90796062513305 | erot = 2.46538835419996 | epot = -22.2656130116827 | etot = -16.8922640323497 -67000 ekin = 2.57641483706472 | erot = 2.10639257083139 | epot = -22.1586423836372 | etot = -17.4758349757411 -68000 ekin = 2.55169027274651 | erot = 2.46870040285814 | epot = -22.1454741588101 | etot = -17.1250834832055 -69000 ekin = 2.42897294997603 | erot = 2.86774435615082 | epot = -22.1788582092805 | etot = -16.8821409031537 -70000 ekin = 3.08406596014674 | erot = 2.51171720098585 | epot = -22.2680651617951 | etot = -16.6722820006625 -71000 ekin = 2.55052721315253 | erot = 2.49486492124422 | epot = -22.3940848075588 | etot = -17.3486926731621 -72000 ekin = 1.77666138705941 | erot = 2.52301579845698 | epot = -22.4956655989823 | etot = -18.195988413466 -73000 ekin = 1.86857924146303 | erot = 2.33110810852355 | epot = -22.5401005215028 | etot = -18.3404131715162 -74000 ekin = 3.14875320805145 | erot = 2.120028079616 | epot = -22.5354282257997 | etot = -17.2666469381323 -75000 ekin = 2.60566180511119 | erot = 2.16421143606062 | epot = -22.5109742574449 | etot = -17.7411010162731 -76000 ekin = 1.94500512300058 | erot = 1.94681992806367 | epot = -22.513456138446 | etot = -18.6216310873818 -77000 ekin = 2.09005510206219 | erot = 2.13354294429721 | epot = -22.5157248384152 | etot = -18.2921267920558 -78000 ekin = 2.48381695181472 | erot = 2.49598603867483 | epot = -22.449809286019 | etot = -17.4700062955294 -79000 ekin = 3.09582217320064 | erot = 2.46630074007713 | epot = -22.3464652405845 | etot = -16.7843423273067 -80000 ekin = 2.51380629427529 | erot = 1.89207626467031 | epot = -22.2775752521274 | etot = -17.8716926931818 -81000 ekin = 2.32322780911516 | erot = 2.24954513249786 | epot = -22.2655235360185 | etot = -17.6927505944055 -82000 ekin = 1.54779729878415 | erot = 2.01487148845306 | epot = -22.2126473128098 | etot = -18.6499785255726 -83000 ekin = 2.24267653112482 | erot = 3.34721522119021 | epot = -22.2063282117648 | etot = -16.6164364594498 -84000 ekin = 2.86948852339533 | erot = 2.11915315181828 | epot = -22.2055386975617 | etot = -17.2168970223481 -85000 ekin = 3.13802387827786 | erot = 2.93900498543376 | epot = -22.2240733080823 | etot = -16.1470444443707 -86000 ekin = 3.46160079449537 | erot = 2.80798287444336 | epot = -22.2732645073154 | etot = -16.0036808383767 -87000 ekin = 3.63139446909085 | erot = 2.3166794204513 | epot = -22.2567856660101 | etot = -16.3087117764679 -88000 ekin = 3.15348314879937 | erot = 2.27857637090329 | epot = -22.2154422326698 | etot = -16.7833827129672 -89000 ekin = 3.30271147105659 | erot = 1.80791256125565 | epot = -22.1564153597822 | etot = -17.04579132747 -90000 ekin = 2.42655906518195 | erot = 2.24507038389519 | epot = -21.9481188512568 | etot = -17.2764894021797 -91000 ekin = 1.89051217909395 | erot = 2.51049066719492 | epot = -21.7877769537305 | etot = -17.3867741074417 -92000 ekin = 2.0783366846668 | erot = 2.218324246302 | epot = -21.6997103074281 | etot = -17.4030493764594 -93000 ekin = 1.94321435585196 | erot = 2.99473985773913 | epot = -21.6748650469777 | etot = -16.7369108333866 -94000 ekin = 2.07878576812463 | erot = 3.37631892101902 | epot = -21.7659932416399 | etot = -16.3108885524962 -95000 ekin = 2.1051772140777 | erot = 2.08345895044788 | epot = -21.8951718799354 | etot = -17.7065357154098 -96000 ekin = 2.68821593238919 | erot = 1.86988637992411 | epot = -21.9622848400866 | etot = -17.4041825277733 -97000 ekin = 1.95061152706206 | erot = 2.81054215683074 | epot = -22.0229813258884 | etot = -17.2618276419956 -98000 ekin = 1.98463063611221 | erot = 2.05732763357978 | epot = -22.0930102039111 | etot = -18.0510519342191 -99000 ekin = 2.51292852217217 | erot = 3.54194472638844 | epot = -22.1990887572979 | etot = -16.1442155087373 -100000 ekin = 1.8757570387949 | erot = 2.36907855808758 | epot = -22.3484095874379 | etot = -18.1035739905555 -101000 ekin = 1.66160772204006 | erot = 3.59766032223856 | epot = -22.3604908173889 | etot = -17.1012227731103 -102000 ekin = 1.62075182718473 | erot = 3.34420068488168 | epot = -22.3063629504086 | etot = -17.3414104383422 -103000 ekin = 2.00871148652538 | erot = 2.33677124900284 | epot = -22.2755578526919 | etot = -17.9300751171637 -104000 ekin = 2.04513709976292 | erot = 2.74664593650968 | epot = -22.2818713634636 | etot = -17.490088327191 -105000 ekin = 1.87027868596139 | erot = 1.9892238921824 | epot = -22.2235039092989 | etot = -18.3640013311551 -106000 ekin = 1.71540784443942 | erot = 1.91779531106878 | epot = -22.2562839843324 | etot = -18.6230808288242 -107000 ekin = 2.61024905591622 | erot = 1.57446439985465 | epot = -22.3171357124015 | etot = -18.1324222566306 -108000 ekin = 2.13751756724178 | erot = 2.18822458113097 | epot = -22.2268794585968 | etot = -17.9011373102241 -109000 ekin = 2.24408198608307 | erot = 2.11438299352725 | epot = -22.076564108576 | etot = -17.7180991289656 -110000 ekin = 1.66706562020821 | erot = 2.50986066169371 | epot = -22.0833343008135 | etot = -17.9064080189116 -111000 ekin = 2.30463895640873 | erot = 2.2498256085699 | epot = -22.0940837732695 | etot = -17.5396192082909 -112000 ekin = 2.63019524472748 | erot = 2.43696110420533 | epot = -22.0953344558745 | etot = -17.0281781069417 -113000 ekin = 2.42282638113981 | erot = 3.06190927482914 | epot = -22.1061661458172 | etot = -16.6214304898483 -114000 ekin = 2.34214572325658 | erot = 2.31899235523686 | epot = -22.0941430549287 | etot = -17.4330049764353 -115000 ekin = 1.70336449422736 | erot = 3.10166879044198 | epot = -22.1252095896431 | etot = -17.3201763049738 -116000 ekin = 1.51705870113214 | erot = 2.21425252709697 | epot = -22.1823772627204 | etot = -18.4510660344913 -117000 ekin = 1.70129809180508 | erot = 2.34142425076373 | epot = -22.2067668262467 | etot = -18.1640444836778 -118000 ekin = 2.20482827236051 | erot = 2.31797148095037 | epot = -22.1855414590756 | etot = -17.6627417057647 -119000 ekin = 2.54272629601484 | erot = 2.46528921750297 | epot = -22.2113175246519 | etot = -17.2033020111341 -120000 ekin = 1.76640390552554 | erot = 2.16116304616033 | epot = -22.1536331723645 | etot = -18.2260662206786 -121000 ekin = 2.81281157959689 | erot = 2.31761005518346 | epot = -22.1492969323238 | etot = -17.0188752975435 -122000 ekin = 3.25156823587966 | erot = 3.31679050874321 | epot = -22.2050361016165 | etot = -15.6366773569937 -123000 ekin = 2.87462309654082 | erot = 3.25604816714397 | epot = -22.1785374359393 | etot = -16.0478661722545 -124000 ekin = 2.18213410260632 | erot = 2.77182209342783 | epot = -22.0161464482697 | etot = -17.0621902522356 -125000 ekin = 1.85317252616068 | erot = 1.36623599567638 | epot = -21.8721650279343 | etot = -18.6527565060973 -126000 ekin = 2.47747071965844 | erot = 3.09909384826332 | epot = -21.8840309142636 | etot = -16.3074663463419 -127000 ekin = 2.42177426273027 | erot = 2.35209644429657 | epot = -21.8861939604609 | etot = -17.112323253434 -128000 ekin = 2.76000040231248 | erot = 1.82316788372391 | epot = -21.8538456680959 | etot = -17.2706773820595 -129000 ekin = 2.78355536315488 | erot = 2.888519816215 | epot = -21.9251039267855 | etot = -16.2530287474156 -130000 ekin = 3.26834278926798 | erot = 2.56228354573333 | epot = -22.0546105678548 | etot = -16.2239842328535 -131000 ekin = 2.64714688907849 | erot = 2.51107513446137 | epot = -22.096116019268 | etot = -16.9378939957281 -132000 ekin = 2.61847248883525 | erot = 3.3889916433416 | epot = -22.1218916777657 | etot = -16.1144275455889 -133000 ekin = 2.03408861514006 | erot = 2.87401070790187 | epot = -22.0785989417619 | etot = -17.17049961872 -134000 ekin = 1.64140897264888 | erot = 1.66986416585675 | epot = -22.0323643102284 | etot = -18.7210911717227 -135000 ekin = 2.46650096367446 | erot = 2.11112061110699 | epot = -21.9976572593398 | etot = -17.4200356845584 -136000 ekin = 2.32880805911731 | erot = 3.05940125193233 | epot = -21.8983392007846 | etot = -16.510129889735 -137000 ekin = 2.7601019905106 | erot = 2.47443779429795 | epot = -21.7521252642038 | etot = -16.5175854793953 -138000 ekin = 3.30162084678948 | erot = 1.73084735415552 | epot = -21.7423849642074 | etot = -16.7099167632624 -139000 ekin = 2.76669064053124 | erot = 1.72642745910432 | epot = -21.8898577306653 | etot = -17.3967396310297 -140000 ekin = 2.73595287215366 | erot = 2.46891829250481 | epot = -21.9884857831832 | etot = -16.7836146185247 -141000 ekin = 2.79316289615843 | erot = 2.46753088695596 | epot = -22.0064855648442 | etot = -16.7457917817298 -142000 ekin = 3.51694745558128 | erot = 3.49862438784826 | epot = -21.962319333545 | etot = -14.9467474901155 -143000 ekin = 2.58689934548697 | erot = 2.04008576044028 | epot = -21.9563338194556 | etot = -17.3293487135283 -144000 ekin = 3.72611917000993 | erot = 3.04855733322794 | epot = -21.9536376487795 | etot = -15.1789611455416 -145000 ekin = 3.61191106831146 | erot = 2.71915407989906 | epot = -21.8705426653329 | etot = -15.5394775171224 -146000 ekin = 3.85060594912678 | erot = 2.47210219931339 | epot = -21.828585815392 | etot = -15.5058776669519 -147000 ekin = 3.26481933196161 | erot = 2.06864347299802 | epot = -21.6752809049182 | etot = -16.3418180999586 -148000 ekin = 2.47977997895053 | erot = 1.65169267241013 | epot = -21.4172781734275 | etot = -17.2858055220668 -149000 ekin = 2.70771685463074 | erot = 2.28028425953226 | epot = -21.2324293178538 | etot = -16.2444282036908 -150000 ekin = 2.60726181496431 | erot = 2.88955230103661 | epot = -21.1265494068529 | etot = -15.629735290852 -151000 ekin = 2.06865005733849 | erot = 2.13537039813292 | epot = -21.0304193709382 | etot = -16.8263989154668 -152000 ekin = 2.41210154812788 | erot = 2.60104053370076 | epot = -20.8967777045301 | etot = -15.8836356227015 -153000 ekin = 2.12406231442824 | erot = 2.25444655142795 | epot = -20.9199278716093 | etot = -16.5414190057531 -154000 ekin = 2.34622678455546 | erot = 2.58439374093404 | epot = -21.0040588663532 | etot = -16.0734383408637 -155000 ekin = 2.08240965570453 | erot = 3.02621505767145 | epot = -21.0204738431415 | etot = -15.9118491297655 -156000 ekin = 2.04576145796301 | erot = 3.17151405834468 | epot = -20.8558463949478 | etot = -15.6385708786401 -157000 ekin = 2.36459548410747 | erot = 1.89207417055427 | epot = -20.8025485082276 | etot = -16.5458788535658 -158000 ekin = 2.16996178916575 | erot = 2.46547727482115 | epot = -20.8673070433023 | etot = -16.2318679793154 -159000 ekin = 2.86272730849306 | erot = 2.27590841865057 | epot = -20.9710387207244 | etot = -15.8324029935808 -160000 ekin = 2.19288173853783 | erot = 2.36312829884112 | epot = -21.0403123366074 | etot = -16.4843022992285 -161000 ekin = 2.14059248149909 | erot = 2.42872837990481 | epot = -21.1333683100402 | etot = -16.5640474486363 -162000 ekin = 1.76077466564934 | erot = 2.66561836368342 | epot = -21.1782130850258 | etot = -16.751820055693 -163000 ekin = 2.23068698955416 | erot = 2.02664945757243 | epot = -21.3281780197228 | etot = -17.0708415725962 -164000 ekin = 2.75358320318999 | erot = 1.43717365990088 | epot = -21.4675480212853 | etot = -17.2767911581944 -165000 ekin = 2.65171600986478 | erot = 2.29632253260763 | epot = -21.493178025826 | etot = -16.5451394833535 -166000 ekin = 3.27298673277591 | erot = 2.41252396730594 | epot = -21.4477711984926 | etot = -15.7622604984108 -167000 ekin = 3.02574105268454 | erot = 2.02770436019795 | epot = -21.5236773217565 | etot = -16.470231908874 -168000 ekin = 3.14659813654157 | erot = 1.83746079413209 | epot = -21.5547269116735 | etot = -16.5706679809999 -169000 ekin = 2.22493755697303 | erot = 2.67175500860651 | epot = -21.466220607731 | etot = -16.5695280421515 -170000 ekin = 2.41921977325642 | erot = 2.49142716001799 | epot = -21.3123035293872 | etot = -16.4016565961128 -171000 ekin = 1.89798915040775 | erot = 2.39492100285877 | epot = -21.2153991969518 | etot = -16.9224890436852 -172000 ekin = 2.86894215563085 | erot = 3.22914449693157 | epot = -21.182735220644 | etot = -15.0846485680816 -173000 ekin = 2.74888252418688 | erot = 2.13556434483052 | epot = -21.2166792789417 | etot = -16.3322324099243 -174000 ekin = 2.45887587066864 | erot = 2.23682521338054 | epot = -21.263305665856 | etot = -16.5676045818068 -175000 ekin = 2.84703517745998 | erot = 2.3938125491638 | epot = -21.2430876358358 | etot = -16.002239909212 -176000 ekin = 2.14025231000119 | erot = 1.89894722702465 | epot = -21.3238321496633 | etot = -17.2846326126374 -177000 ekin = 2.5795061901144 | erot = 2.75365074391217 | epot = -21.3022195274207 | etot = -15.9690625933941 -178000 ekin = 1.83122028490792 | erot = 2.59468068841507 | epot = -21.2483113201278 | etot = -16.8224103468048 -179000 ekin = 2.50706581632049 | erot = 2.39180466236872 | epot = -21.3152464598323 | etot = -16.4163759811431 -180000 ekin = 1.88211034410738 | erot = 2.47063835849691 | epot = -21.4741119346399 | etot = -17.1213632320356 -181000 ekin = 1.74209654097779 | erot = 3.05723824722444 | epot = -21.4808621715441 | etot = -16.6815273833419 -182000 ekin = 1.55789914013104 | erot = 2.05767448814763 | epot = -21.423526482018 | etot = -17.8079528537393 -183000 ekin = 2.00937540548924 | erot = 2.80898978674436 | epot = -21.491360735728 | etot = -16.6729955434944 -184000 ekin = 2.69285960778353 | erot = 2.42969439668745 | epot = -21.6024209898207 | etot = -16.4798669853497 -185000 ekin = 3.01326925127938 | erot = 3.19083239326424 | epot = -21.673025896793 | etot = -15.4689242522494 -186000 ekin = 3.20830671536381 | erot = 2.428990168692 | epot = -21.7143665695974 | etot = -16.0770696855416 -187000 ekin = 2.67290610091901 | erot = 3.415604047156 | epot = -21.6726605039612 | etot = -15.5841503558862 -188000 ekin = 2.89349337388583 | erot = 3.06258669113778 | epot = -21.6216664732831 | etot = -15.6655864082595 -189000 ekin = 2.65435973176119 | erot = 1.82043381700643 | epot = -21.5604872976484 | etot = -17.0856937488808 -190000 ekin = 2.21855159698309 | erot = 1.84826944038784 | epot = -21.5263477340277 | etot = -17.4595266966568 -191000 ekin = 2.26980616064111 | erot = 2.05944589507645 | epot = -21.4543005141096 | etot = -17.1250484583921 -192000 ekin = 2.27219103053707 | erot = 3.11210788791053 | epot = -21.4899273087561 | etot = -16.1056283903085 -193000 ekin = 1.95008147026928 | erot = 1.8964892153402 | epot = -21.4843079374127 | etot = -17.6377372518032 -194000 ekin = 2.45477671526092 | erot = 2.02723042426762 | epot = -21.3709228769336 | etot = -16.8889157374051 -195000 ekin = 3.09567411006595 | erot = 2.10081767143638 | epot = -21.3012041149762 | etot = -16.1047123334738 -196000 ekin = 2.67423122149492 | erot = 2.5073818975552 | epot = -21.2164124023052 | etot = -16.0347992832551 -197000 ekin = 2.50338730962556 | erot = 2.07349764616723 | epot = -21.0418674869219 | etot = -16.4649825311292 -198000 ekin = 2.66945928982615 | erot = 1.79012921820211 | epot = -21.0169215356765 | etot = -16.5573330276482 -199000 ekin = 2.53947964790256 | erot = 2.33176467953654 | epot = -21.0171165577067 | etot = -16.1458722302676 -200000 ekin = 2.90451062704866 | erot = 1.42170066957003 | epot = -21.0113804229742 | etot = -16.6851691263555 -201000 ekin = 2.68927776239674 | erot = 1.56650335894555 | epot = -21.024591639958 | etot = -16.7688105186157 -202000 ekin = 2.2601329351618 | erot = 2.25401443373178 | epot = -20.9769308007641 | etot = -16.4627834318705 -203000 ekin = 2.12073487355488 | erot = 2.03553028991747 | epot = -20.9190359464919 | etot = -16.7627707830196 -204000 ekin = 2.11829086582789 | erot = 1.89731962488618 | epot = -20.9376264283537 | etot = -16.9220159376396 -205000 ekin = 1.30964171332167 | erot = 2.12770406224884 | epot = -20.9991335630718 | etot = -17.5617877875013 -206000 ekin = 1.39940057572523 | erot = 2.24496791209125 | epot = -20.9639192190619 | etot = -17.3195507312454 -207000 ekin = 1.8871608804017 | erot = 1.79849326266381 | epot = -21.0552898160204 | etot = -17.3696356729549 -208000 ekin = 1.81558541079754 | erot = 3.24210836817276 | epot = -21.3060144768833 | etot = -16.248320697913 -209000 ekin = 2.79588064252181 | erot = 2.34671491738324 | epot = -21.4301997554494 | etot = -16.2876041955444 -210000 ekin = 3.17544887511568 | erot = 3.12704516116656 | epot = -21.5100449360931 | etot = -15.2075508998109 -211000 ekin = 2.47442327377227 | erot = 2.0990867711376 | epot = -21.6455723047062 | etot = -17.0720622597963 -212000 ekin = 2.36672302145397 | erot = 1.93445871446417 | epot = -21.7283038297487 | etot = -17.4271220938306 -213000 ekin = 1.91045426241161 | erot = 2.52535628540463 | epot = -21.8158508544504 | etot = -17.3800403066341 -214000 ekin = 1.99794025866062 | erot = 2.49896939492129 | epot = -21.8606548137084 | etot = -17.3637451601265 -215000 ekin = 1.97741561009525 | erot = 3.17667494473256 | epot = -21.8701701582032 | etot = -16.7160796033754 -216000 ekin = 1.88829990821377 | erot = 1.87402623825167 | epot = -21.8343889393413 | etot = -18.0720627928758 -217000 ekin = 2.10000293878933 | erot = 1.95052404495888 | epot = -21.8965404786646 | etot = -17.8460134949164 -218000 ekin = 2.34753598782339 | erot = 1.696950195044 | epot = -21.8560027679963 | etot = -17.8115165851289 -219000 ekin = 2.497223564463 | erot = 2.20999914485703 | epot = -21.8797649478059 | etot = -17.1725422384859 -220000 ekin = 1.75274593087922 | erot = 3.03992746556403 | epot = -21.8491595252171 | etot = -17.0564861287739 -221000 ekin = 1.78874686645809 | erot = 2.79359542964648 | epot = -21.869798634642 | etot = -17.2874563385374 -222000 ekin = 2.63608430516661 | erot = 2.86817933637385 | epot = -21.8351218383832 | etot = -16.3308581968427 -223000 ekin = 3.02706758581511 | erot = 1.93888641555348 | epot = -21.8582453001765 | etot = -16.8922912988079 -224000 ekin = 2.71704451339112 | erot = 2.42079327531438 | epot = -21.8188420875657 | etot = -16.6810042988602 -225000 ekin = 2.04245190508396 | erot = 3.38216222891908 | epot = -21.8232190868647 | etot = -16.3986049528616 -226000 ekin = 2.37968015829255 | erot = 2.38384696857064 | epot = -21.8913549487127 | etot = -17.1278278218495 -227000 ekin = 2.73883397024414 | erot = 2.62491632372019 | epot = -21.9496900700866 | etot = -16.5859397761223 -228000 ekin = 2.06833362780412 | erot = 2.25049628751226 | epot = -21.9946760345141 | etot = -17.6758461191977 -229000 ekin = 1.78618617304217 | erot = 1.8050959150033 | epot = -22.0671964085329 | etot = -18.4759143204874 -230000 ekin = 2.76967283780387 | erot = 2.22492545317995 | epot = -22.0913590121729 | etot = -17.096760721189 -231000 ekin = 3.15653922952316 | erot = 2.77099247609324 | epot = -22.0635255129442 | etot = -16.1359938073278 -232000 ekin = 1.86633326635991 | erot = 1.70672288688982 | epot = -22.0959715052868 | etot = -18.5229153520371 -233000 ekin = 1.75856846080021 | erot = 1.55694263125625 | epot = -22.0729289884755 | etot = -18.757417896419 -234000 ekin = 2.32322575892498 | erot = 2.05793864740336 | epot = -21.9849429433607 | etot = -17.6037785370324 -235000 ekin = 1.95327191686568 | erot = 2.5251933888586 | epot = -21.9357201856671 | etot = -17.4572548799429 -236000 ekin = 2.25952484966859 | erot = 1.90005304846995 | epot = -21.942247136874 | etot = -17.7826692387355 -237000 ekin = 2.49082301609303 | erot = 2.65327564887437 | epot = -22.0049130762793 | etot = -16.8608144113119 -238000 ekin = 2.21076048871751 | erot = 2.74154862479022 | epot = -22.0553236426831 | etot = -17.1030145291753 -239000 ekin = 2.71464884454142 | erot = 2.48739530580561 | epot = -22.0661894571024 | etot = -16.8641453067553 -240000 ekin = 3.08961933821573 | erot = 2.17857064931928 | epot = -21.9596599475175 | etot = -16.6914699599825 -241000 ekin = 3.04172562407922 | erot = 2.64442433974962 | epot = -21.8729500648239 | etot = -16.186800100995 -242000 ekin = 2.21355627539455 | erot = 2.33429157450905 | epot = -21.7850463200937 | etot = -17.2371984701901 -243000 ekin = 1.52065138183895 | erot = 2.81375224845252 | epot = -21.7246720043569 | etot = -17.3902683740654 -244000 ekin = 1.9035257658383 | erot = 2.43821138840077 | epot = -21.6320468184553 | etot = -17.2903096642163 -245000 ekin = 1.96342069667741 | erot = 2.61760141174562 | epot = -21.5097899449579 | etot = -16.9287678365349 -246000 ekin = 2.05478829283867 | erot = 2.42643933263095 | epot = -21.4781109635141 | etot = -16.9968833380445 -247000 ekin = 1.54618395739204 | erot = 2.28537401295508 | epot = -21.4411828355571 | etot = -17.60962486521 -248000 ekin = 1.83924983769608 | erot = 2.55904554412921 | epot = -21.4587985205917 | etot = -17.0605031387664 -249000 ekin = 1.78703007063825 | erot = 2.0341134947543 | epot = -21.5166075601389 | etot = -17.6954639947463 -250000 ekin = 1.69317901626952 | erot = 3.38262002358101 | epot = -21.5380480709887 | etot = -16.4622490311382 -251000 ekin = 2.13799462687096 | erot = 3.25868442484789 | epot = -21.5254595658407 | etot = -16.1287805141218 -252000 ekin = 2.04357045453397 | erot = 2.53079336098229 | epot = -21.5456931883613 | etot = -16.9713293728451 -253000 ekin = 1.63287738205388 | erot = 3.20992823373495 | epot = -21.5622010587546 | etot = -16.7193954429658 -254000 ekin = 2.31269246359595 | erot = 3.10766702207072 | epot = -21.5505863172023 | etot = -16.1302268315356 -255000 ekin = 2.50767926641465 | erot = 2.76631276495167 | epot = -21.5288449153182 | etot = -16.2548528839519 -256000 ekin = 1.97163698305487 | erot = 2.61682132599932 | epot = -21.5273539828766 | etot = -16.9388956738224 -257000 ekin = 2.21091422886156 | erot = 3.2624387389365 | epot = -21.5385504601778 | etot = -16.0651974923797 -258000 ekin = 2.0351730783025 | erot = 1.8469346151236 | epot = -21.6544556001777 | etot = -17.7723479067517 -259000 ekin = 2.85718947138203 | erot = 2.78701165242274 | epot = -21.7587237542941 | etot = -16.1145226304893 -260000 ekin = 2.90387286634677 | erot = 2.18817434737476 | epot = -21.8080383126912 | etot = -16.7159910989697 -261000 ekin = 2.76190440948559 | erot = 2.33968169215534 | epot = -21.8592909726424 | etot = -16.7577048710014 -262000 ekin = 3.50919242681177 | erot = 1.76925994550144 | epot = -21.8779228441576 | etot = -16.5994704718444 -263000 ekin = 3.07696270254057 | erot = 2.41477320555762 | epot = -21.807856600428 | etot = -16.3161206923298 -264000 ekin = 2.26633389925754 | erot = 2.04161743361597 | epot = -21.837292812857 | etot = -17.5293414799835 -265000 ekin = 1.95747124461578 | erot = 2.50813008798838 | epot = -21.8490876266416 | etot = -17.3834862940374 -266000 ekin = 2.34517905801099 | erot = 3.31486209922485 | epot = -21.8287737874741 | etot = -16.1687326302383 -267000 ekin = 1.7403019336191 | erot = 2.23366459528058 | epot = -21.699850097441 | etot = -17.7258835685413 -268000 ekin = 2.04858677018809 | erot = 3.28744422098426 | epot = -21.6459408923622 | etot = -16.3099099011899 -269000 ekin = 1.93146929709292 | erot = 2.79280735598121 | epot = -21.5497738027119 | etot = -16.8254971496378 -270000 ekin = 2.19788894271021 | erot = 2.64563279687103 | epot = -21.4165389672397 | etot = -16.5730172276584 -271000 ekin = 2.21923220579694 | erot = 3.10768708967445 | epot = -21.2197121954352 | etot = -15.8927928999638 -272000 ekin = 2.54992061853164 | erot = 2.29721880581853 | epot = -21.0816515756818 | etot = -16.2345121513317 -273000 ekin = 1.91461840783801 | erot = 2.01420401968474 | epot = -21.0503637141725 | etot = -17.1215412866498 -274000 ekin = 1.89671513770877 | erot = 2.24334386161734 | epot = -21.09671034383 | etot = -16.9566513445039 -275000 ekin = 1.78930707116537 | erot = 3.0975468786599 | epot = -21.1385700371941 | etot = -16.2517160873688 -276000 ekin = 3.37110328153969 | erot = 2.4195732425753 | epot = -21.0908388312032 | etot = -15.3001623070883 -277000 ekin = 2.38921825148496 | erot = 1.50604988822735 | epot = -21.0346208839969 | etot = -17.1393527442846 -278000 ekin = 2.51997301930637 | erot = 2.14026171776895 | epot = -21.0117379332913 | etot = -16.351503196216 -279000 ekin = 1.88315206280857 | erot = 2.37342905263992 | epot = -20.9993757709145 | etot = -16.742794655466 -280000 ekin = 2.33534713190787 | erot = 3.5862646828722 | epot = -20.8573252930133 | etot = -14.9357134782333 -281000 ekin = 1.75252641954511 | erot = 1.7907930540809 | epot = -20.9036528826791 | etot = -17.3603334090531 -282000 ekin = 2.26373977259215 | erot = 3.04032073608634 | epot = -20.8497513702237 | etot = -15.5456908615452 -283000 ekin = 2.17833871394429 | erot = 2.20833158301337 | epot = -20.8002776734785 | etot = -16.4136073765208 -284000 ekin = 1.9148667268656 | erot = 2.21521993135969 | epot = -20.8277491648056 | etot = -16.6976625065803 -285000 ekin = 3.15634443167765 | erot = 1.8003323160485 | epot = -21.0046435881196 | etot = -16.0479668403934 -286000 ekin = 3.8487757495733 | erot = 1.82969969667575 | epot = -21.1628555811447 | etot = -15.4843801348956 -287000 ekin = 3.60615742824732 | erot = 2.91608688151216 | epot = -21.2126952882302 | etot = -14.6904509784707 -288000 ekin = 3.19613259393802 | erot = 1.67736393077136 | epot = -21.1713552834963 | etot = -16.297858758787 -289000 ekin = 2.45584885114799 | erot = 2.77781979747334 | epot = -21.1669115721543 | etot = -15.9332429235329 -290000 ekin = 2.74570408981358 | erot = 2.40443247852242 | epot = -21.1874427766533 | etot = -16.0373062083173 -291000 ekin = 2.10295274468233 | erot = 2.37092484671536 | epot = -21.2419107014543 | etot = -16.7680331100566 -292000 ekin = 2.36118713930733 | erot = 2.05558127949018 | epot = -21.3137361602548 | etot = -16.8969677414573 -293000 ekin = 2.27861963088251 | erot = 2.35874555054765 | epot = -21.4302415460532 | etot = -16.7928763646231 -294000 ekin = 2.9331598281302 | erot = 2.90313008187785 | epot = -21.5210917917479 | etot = -15.6848018817398 -295000 ekin = 2.66360761710435 | erot = 2.28100565751945 | epot = -21.6885021477336 | etot = -16.7438888731098 -296000 ekin = 2.1876782716447 | erot = 2.90589885547355 | epot = -21.7355037190159 | etot = -16.6419265918976 -297000 ekin = 2.15987738107364 | erot = 3.29819575592636 | epot = -21.7177655658755 | etot = -16.2596924288755 -298000 ekin = 2.92956976611296 | erot = 2.36377210613469 | epot = -21.6748271071565 | etot = -16.3814852349089 -299000 ekin = 3.19167138064488 | erot = 2.23480811780852 | epot = -21.8042612344918 | etot = -16.3777817360384 -300000 ekin = 3.31335728469821 | erot = 1.38932157247169 | epot = -21.8799906137234 | etot = -17.1773117565535 -301000 ekin = 2.39061971962409 | erot = 3.30110260608967 | epot = -21.8919200817915 | etot = -16.2001977560777 -302000 ekin = 2.95446070602901 | erot = 3.2304815881765 | epot = -21.8557645140423 | etot = -15.6708222198368 -303000 ekin = 2.44700205353934 | erot = 2.60676303242281 | epot = -21.8414046718167 | etot = -16.7876395858546 -304000 ekin = 2.23578509140698 | erot = 2.68770420047941 | epot = -21.7680601199659 | etot = -16.8445708280795 -305000 ekin = 2.35505207220215 | erot = 2.38230031155849 | epot = -21.7344089784493 | etot = -16.9970565946886 -306000 ekin = 1.91790567526689 | erot = 2.9010749400323 | epot = -21.717000482235 | etot = -16.8980198669359 -307000 ekin = 2.48241777758708 | erot = 2.0836708009946 | epot = -21.6510481218459 | etot = -17.0849595432642 -308000 ekin = 2.77531620706104 | erot = 2.63103510715158 | epot = -21.6349123878085 | etot = -16.2285610735959 -309000 ekin = 2.30440955942791 | erot = 2.1249829765834 | epot = -21.5927938975113 | etot = -17.1634013615 -310000 ekin = 2.50879527040005 | erot = 3.21338829421538 | epot = -21.6043932917724 | etot = -15.882209727157 -311000 ekin = 2.31939145866558 | erot = 3.03649241514155 | epot = -21.6247503351754 | etot = -16.2688664613682 -312000 ekin = 1.78383134659847 | erot = 3.26262247889992 | epot = -21.4948144284683 | etot = -16.4483606029699 -313000 ekin = 1.6465994694839 | erot = 2.08133087588837 | epot = -21.4920309735611 | etot = -17.7641006281888 -314000 ekin = 2.2552391830868 | erot = 2.55077633299238 | epot = -21.5103692936943 | etot = -16.7043537776152 -315000 ekin = 2.53527343915149 | erot = 2.13089997124612 | epot = -21.5923709217299 | etot = -16.9261975113323 -316000 ekin = 1.99944427781285 | erot = 1.80072924409704 | epot = -21.6039893771529 | etot = -17.803815855243 -317000 ekin = 2.11848744585804 | erot = 2.01459693810074 | epot = -21.5948976630665 | etot = -17.4618132791077 -318000 ekin = 2.29013024301854 | erot = 1.92405818620914 | epot = -21.564369594692 | etot = -17.3501811654644 -319000 ekin = 1.97314693278018 | erot = 1.67996578959134 | epot = -21.455480840084 | etot = -17.8023681177125 -320000 ekin = 2.45681719546632 | erot = 3.0783514449974 | epot = -21.39241255381 | etot = -15.8572439133463 -321000 ekin = 1.85729238455499 | erot = 2.67083565671244 | epot = -21.4338188292509 | etot = -16.9056907879835 -322000 ekin = 1.96132292396412 | erot = 3.36792274118282 | epot = -21.3663490830084 | etot = -16.0371034178615 -323000 ekin = 1.94437285233568 | erot = 2.09558156605688 | epot = -21.4151250968679 | etot = -17.3751706784753 -324000 ekin = 2.229181524904 | erot = 2.4674418745061 | epot = -21.5323859085629 | etot = -16.8357625091528 -325000 ekin = 2.74582842770392 | erot = 2.36717454305098 | epot = -21.6443544237971 | etot = -16.5313514530422 -326000 ekin = 1.91124551133375 | erot = 1.93084217743114 | epot = -21.7077957426601 | etot = -17.8657080538952 -327000 ekin = 3.05627483509655 | erot = 1.67325209460962 | epot = -21.7948818019127 | etot = -17.0653548722066 -328000 ekin = 2.73933273476856 | erot = 1.92380912803776 | epot = -21.8364014823585 | etot = -17.1732596195522 -329000 ekin = 2.95907896099514 | erot = 3.1565416835668 | epot = -21.898199971646 | etot = -15.782579327084 -330000 ekin = 2.90795110595274 | erot = 2.01765890034967 | epot = -21.9037795505257 | etot = -16.9781695442233 -331000 ekin = 2.27446048340228 | erot = 2.03754878634057 | epot = -21.8760842049291 | etot = -17.5640749351862 -332000 ekin = 2.43262938612094 | erot = 3.19219171897212 | epot = -21.9305186945661 | etot = -16.3056975894731 -333000 ekin = 2.47357651298171 | erot = 2.700610458147 | epot = -22.0416691323271 | etot = -16.8674821611983 -334000 ekin = 2.38171387374892 | erot = 3.00424927873367 | epot = -22.0746318522987 | etot = -16.6886686998161 -335000 ekin = 2.10465470910016 | erot = 3.57382014016835 | epot = -22.1175420615631 | etot = -16.4390672122946 -336000 ekin = 2.61374577374184 | erot = 2.133869272813 | epot = -22.0898825119599 | etot = -17.3422674654051 -337000 ekin = 2.72124526751511 | erot = 2.748004804814 | epot = -22.076853713162 | etot = -16.6076036408329 -338000 ekin = 1.83524121485422 | erot = 2.24338894827196 | epot = -22.1591955034455 | etot = -18.0805653403193 -339000 ekin = 1.54928432997333 | erot = 2.49812246084902 | epot = -22.2022398834669 | etot = -18.1548330926446 -340000 ekin = 1.44405714940631 | erot = 4.0451327092417 | epot = -22.1149458734012 | etot = -16.6257560147532 -341000 ekin = 1.67447392575554 | erot = 2.77749751745985 | epot = -22.0760831546714 | etot = -17.624111711456 -342000 ekin = 1.9825676117275 | erot = 2.71655566521085 | epot = -22.1563522566983 | etot = -17.4572289797599 -343000 ekin = 2.68213676683887 | erot = 3.16686462846914 | epot = -22.2498477633288 | etot = -16.4008463680208 -344000 ekin = 1.77905771753907 | erot = 2.19153667254072 | epot = -22.2907212723871 | etot = -18.3201268823073 -345000 ekin = 1.5460499615042 | erot = 1.85960255696713 | epot = -22.3447003428976 | etot = -18.9390478244263 -346000 ekin = 1.71554664484034 | erot = 1.79880968736712 | epot = -22.3117022609054 | etot = -18.7973459286979 -347000 ekin = 1.38672912049481 | erot = 2.61484473767932 | epot = -22.3325032395119 | etot = -18.3309293813378 -348000 ekin = 2.15015924850684 | erot = 2.86300326453563 | epot = -22.3337312775956 | etot = -17.3205687645531 -349000 ekin = 1.83066085453602 | erot = 1.98441326494869 | epot = -22.3967822584584 | etot = -18.5817081389737 -350000 ekin = 1.83318738252649 | erot = 2.56907029661255 | epot = -22.4577827539416 | etot = -18.0555250748025 -351000 ekin = 1.72790505260219 | erot = 2.87456274671835 | epot = -22.5159555107051 | etot = -17.9134877113846 -352000 ekin = 2.80786740016944 | erot = 2.0875044812577 | epot = -22.6549834386892 | etot = -17.759611557262 -353000 ekin = 3.5492801472091 | erot = 1.42584537334882 | epot = -22.6849212734238 | etot = -17.7097957528659 -354000 ekin = 3.49129244374804 | erot = 2.25156548638802 | epot = -22.6041826206929 | etot = -16.8613246905569 -355000 ekin = 2.06248783371663 | erot = 2.92733565233051 | epot = -22.5494488364626 | etot = -17.5596253504155 -356000 ekin = 2.13415426306311 | erot = 3.32668319049642 | epot = -22.6122425286522 | etot = -17.1514050750926 -357000 ekin = 2.75897049849731 | erot = 2.51843165594441 | epot = -22.6042888591884 | etot = -17.3268867047467 -358000 ekin = 2.51778220496547 | erot = 2.28374144764325 | epot = -22.5654155469983 | etot = -17.7638918943896 -359000 ekin = 3.2037278512604 | erot = 2.5552016027623 | epot = -22.6749569097325 | etot = -16.9160274557098 -360000 ekin = 2.52669169359922 | erot = 1.97563796824026 | epot = -22.7314557612253 | etot = -18.2291260993859 -361000 ekin = 2.60424632123629 | erot = 2.51068088850828 | epot = -22.771502374375 | etot = -17.6565751646305 -362000 ekin = 2.43350156723209 | erot = 3.84566788758402 | epot = -22.7352151098033 | etot = -16.4560456549872 -363000 ekin = 2.91069717970493 | erot = 1.99710098714123 | epot = -22.6302259934473 | etot = -17.7224278266012 -364000 ekin = 2.25538328683251 | erot = 1.87832387363457 | epot = -22.508362529619 | etot = -18.3746553691519 -365000 ekin = 2.04575884197224 | erot = 2.79774206841199 | epot = -22.3322627384259 | etot = -17.4887618280416 -366000 ekin = 2.26894187965217 | erot = 1.94379382552235 | epot = -22.2788727984905 | etot = -18.066137093316 -367000 ekin = 2.82509630766736 | erot = 2.50361468767087 | epot = -22.3209381619451 | etot = -16.9922271666069 -368000 ekin = 2.81542036602321 | erot = 2.1873362764449 | epot = -22.4297259451244 | etot = -17.4269693026563 -369000 ekin = 2.30426035796381 | erot = 2.85653411706989 | epot = -22.4923286665587 | etot = -17.331534191525 -370000 ekin = 2.67871033327546 | erot = 2.11464921695178 | epot = -22.5780698607969 | etot = -17.7847103105697 -371000 ekin = 2.19281044135006 | erot = 3.6016596066429 | epot = -22.6424730832336 | etot = -16.8480030352406 -372000 ekin = 1.77481259468411 | erot = 3.40654744438101 | epot = -22.7147683829007 | etot = -17.5334083438356 -373000 ekin = 2.15551547517191 | erot = 2.78778252361832 | epot = -22.755949721432 | etot = -17.8126517226417 -374000 ekin = 2.71938368055485 | erot = 3.58127823243844 | epot = -22.9084433694728 | etot = -16.6077814564795 -375000 ekin = 2.42759321485977 | erot = 2.97421271787163 | epot = -22.9740378563777 | etot = -17.5722319236463 -376000 ekin = 3.39126830110572 | erot = 3.24733797625005 | epot = -22.9874015798134 | etot = -16.3487953024577 -377000 ekin = 3.20966733323473 | erot = 2.6593406036448 | epot = -22.9452111216364 | etot = -17.0762031847569 -378000 ekin = 1.56095946168132 | erot = 2.6615903394499 | epot = -22.9575870308252 | etot = -18.735037229694 -379000 ekin = 1.94985687485381 | erot = 2.5408521625583 | epot = -22.9834751642938 | etot = -18.4927661268817 -380000 ekin = 2.65820438237073 | erot = 2.88045867212572 | epot = -22.9984703542082 | etot = -17.4598072997117 -381000 ekin = 2.97084599252829 | erot = 2.18892549461573 | epot = -23.0341895570111 | etot = -17.8744180698671 -382000 ekin = 2.61355176942653 | erot = 2.02938704043227 | epot = -23.0084119715099 | etot = -18.3654731616511 -383000 ekin = 2.03830671072154 | erot = 2.50516194855526 | epot = -23.0393965606452 | etot = -18.4959279013684 -384000 ekin = 2.1060608733416 | erot = 2.21840250458949 | epot = -23.0602182522592 | etot = -18.7357548743281 -385000 ekin = 1.89114918519107 | erot = 1.63701051320101 | epot = -23.0834434146805 | etot = -19.5552837162885 -386000 ekin = 1.55124380123707 | erot = 1.36147797265396 | epot = -23.1300518396948 | etot = -20.2173300658038 -387000 ekin = 2.19627825752355 | erot = 1.75751396098972 | epot = -23.1280875332419 | etot = -19.1742953147286 -388000 ekin = 1.96387084539616 | erot = 1.95852585326806 | epot = -23.0327752892414 | etot = -19.1103785905772 -389000 ekin = 2.50801560941705 | erot = 2.32519825784834 | epot = -23.0011464671234 | etot = -18.167932599858 -390000 ekin = 2.03596866068489 | erot = 1.88295618907178 | epot = -22.8810338311574 | etot = -18.9621089814008 -391000 ekin = 1.8098591016452 | erot = 2.39622167162876 | epot = -22.8195566463199 | etot = -18.613475873046 -392000 ekin = 2.17725370142732 | erot = 2.87094426544089 | epot = -22.7839731045438 | etot = -17.7357751376756 -393000 ekin = 2.14224634181996 | erot = 3.1724297430366 | epot = -22.8435025538356 | etot = -17.5288264689791 -394000 ekin = 1.97769550804366 | erot = 2.16375300420729 | epot = -22.8342667825711 | etot = -18.6928182703201 -395000 ekin = 2.03687268736298 | erot = 2.49567469731649 | epot = -22.8892034986303 | etot = -18.3566561139508 -396000 ekin = 2.16189109047463 | erot = 1.95308746486161 | epot = -22.9781386034885 | etot = -18.8631600481523 -397000 ekin = 2.41744222422408 | erot = 1.65310699287474 | epot = -23.0900453292844 | etot = -19.0194961121856 -398000 ekin = 3.58905654436294 | erot = 2.5193025650333 | epot = -23.2070733343384 | etot = -17.0987142249422 -399000 ekin = 2.65051654249497 | erot = 1.78138450529863 | epot = -23.3040478764214 | etot = -18.8721468286278 -400000 ekin = 2.49402752614129 | erot = 2.10290777432181 | epot = -23.3608759462318 | etot = -18.7639406457687 -401000 ekin = 2.04176177605463 | erot = 2.154995213856 | epot = -23.403960339401 | etot = -19.2072033494904 -402000 ekin = 2.4450587586146 | erot = 2.11318097973378 | epot = -23.3975262709887 | etot = -18.8392865326403 -403000 ekin = 2.54858079745147 | erot = 2.81138206601918 | epot = -23.4760646986769 | etot = -18.1161018352062 -404000 ekin = 2.21063952462117 | erot = 2.64710865829565 | epot = -23.574696037266 | etot = -18.7169478543492 -405000 ekin = 2.47328118101333 | erot = 2.40933750599425 | epot = -23.5927917139468 | etot = -18.7101730269392 -406000 ekin = 2.24891173527799 | erot = 2.23777884116048 | epot = -23.6086191890416 | etot = -19.1219286126031 -407000 ekin = 2.0107940045037 | erot = 2.78642832526901 | epot = -23.5246032469977 | etot = -18.727380917225 -408000 ekin = 2.59464051790823 | erot = 2.59123578102095 | epot = -23.4198302602655 | etot = -18.2339539613363 -409000 ekin = 2.37170880608735 | erot = 2.26136902851216 | epot = -23.3172581937239 | etot = -18.6841803591244 -410000 ekin = 1.99754661347186 | erot = 1.95523998485755 | epot = -23.2950402043272 | etot = -19.3422536059978 -411000 ekin = 1.8693657058423 | erot = 2.63899492681176 | epot = -23.249036763304 | etot = -18.7406761306499 -412000 ekin = 1.98214047746227 | erot = 2.68315820775203 | epot = -23.198735748328 | etot = -18.5334370631137 -413000 ekin = 2.39078873487372 | erot = 2.65589562872907 | epot = -23.1435198518626 | etot = -18.0968354882598 -414000 ekin = 2.40821090859774 | erot = 1.75574324408226 | epot = -23.0725048141376 | etot = -18.9085506614576 -415000 ekin = 2.74601981183014 | erot = 2.43675176686817 | epot = -23.1211711904485 | etot = -17.9383996117502 -416000 ekin = 2.08828454200993 | erot = 2.7678350652622 | epot = -23.1383119239964 | etot = -18.2821923167243 -417000 ekin = 2.01455344430628 | erot = 1.95306265456051 | epot = -23.1433633505286 | etot = -19.1757472516618 -418000 ekin = 2.42716528853986 | erot = 2.57642821145487 | epot = -23.1275317971309 | etot = -18.1239382971362 -419000 ekin = 3.04095103685797 | erot = 2.58427576972737 | epot = -23.0602279332616 | etot = -17.4350011266763 -420000 ekin = 2.6360746280152 | erot = 2.44478111019392 | epot = -22.9820923151719 | etot = -17.9012365769628 -421000 ekin = 2.53019765722915 | erot = 1.78389585255477 | epot = -22.9707435541328 | etot = -18.6566500443489 -422000 ekin = 2.72457425772367 | erot = 1.6776863488635 | epot = -22.9542997027494 | etot = -18.5520390961622 -423000 ekin = 2.11402997037893 | erot = 2.55034580375606 | epot = -22.8263851956496 | etot = -18.1620094215146 -424000 ekin = 1.8895880210325 | erot = 2.31332431343562 | epot = -22.7726668881719 | etot = -18.5697545537038 -425000 ekin = 2.3595116370971 | erot = 1.95762380637299 | epot = -22.7752082759345 | etot = -18.4580728324644 -426000 ekin = 2.23706657164627 | erot = 2.60016134755149 | epot = -22.7844114251539 | etot = -17.9471835059561 -427000 ekin = 1.88801598248841 | erot = 2.12415782350884 | epot = -22.9416586386638 | etot = -18.9294848326665 -428000 ekin = 1.92849031333042 | erot = 2.44097902588718 | epot = -23.0611368174398 | etot = -18.6916674782222 -429000 ekin = 1.70536802258415 | erot = 2.14916257389791 | epot = -23.0556586745392 | etot = -19.2011280780571 -430000 ekin = 2.30226095973205 | erot = 2.14689932813605 | epot = -23.0606502516207 | etot = -18.6114899637526 -431000 ekin = 2.45988288454318 | erot = 2.42278380298656 | epot = -23.072977722388 | etot = -18.1903110348583 -432000 ekin = 2.80869332724974 | erot = 2.19954129490929 | epot = -23.0939746542043 | etot = -18.0857400320453 -433000 ekin = 2.21130556188281 | erot = 1.62882156110629 | epot = -23.1534080352157 | etot = -19.3132809122266 -434000 ekin = 2.60574953870751 | erot = 2.36088790768805 | epot = -23.1901717047878 | etot = -18.2235342583922 -435000 ekin = 2.30377529593091 | erot = 2.53917715731258 | epot = -23.1716983948431 | etot = -18.3287459415996 -436000 ekin = 2.42707603554826 | erot = 2.75234181061923 | epot = -23.2197996577196 | etot = -18.0403818115521 -437000 ekin = 1.65090540276075 | erot = 3.25345231298367 | epot = -23.2216366145387 | etot = -18.3172788987943 -438000 ekin = 1.56145302974407 | erot = 2.60950810563797 | epot = -23.1303770792278 | etot = -18.9594159438457 -439000 ekin = 2.30955439722235 | erot = 1.94011743371101 | epot = -23.1353170794496 | etot = -18.8856452485163 -440000 ekin = 2.53037674867674 | erot = 3.06527042861028 | epot = -23.1968589452919 | etot = -17.6012117680049 -441000 ekin = 2.80107707952535 | erot = 2.53664155736543 | epot = -23.1712373428918 | etot = -17.833518706001 -442000 ekin = 2.92536323090713 | erot = 2.88384500930019 | epot = -23.1123001627208 | etot = -17.3030919225134 -443000 ekin = 1.96543935969483 | erot = 1.75344963155201 | epot = -23.0380529084377 | etot = -19.3191639171909 -444000 ekin = 2.00309477401364 | erot = 2.23897509587737 | epot = -22.9472103119533 | etot = -18.7051404420622 -445000 ekin = 2.20302071819723 | erot = 2.06928381371827 | epot = -22.7775434364172 | etot = -18.5052389045017 -446000 ekin = 2.43487889302299 | erot = 2.377515560078 | epot = -22.6838190597697 | etot = -17.8714246066687 -447000 ekin = 2.2620819636031 | erot = 2.41400188145195 | epot = -22.7082516636545 | etot = -18.0321678185995 -448000 ekin = 2.16184472791984 | erot = 1.93539407204276 | epot = -22.8144859493263 | etot = -18.7172471493637 -449000 ekin = 2.21107967973114 | erot = 2.3465968297874 | epot = -22.9059503054159 | etot = -18.3482737958973 -450000 ekin = 2.74677740004439 | erot = 1.97222921372039 | epot = -22.860755926716 | etot = -18.1417493129512 -451000 ekin = 2.2050889378155 | erot = 2.13042736119388 | epot = -22.8862608894795 | etot = -18.5507445904702 -452000 ekin = 2.52760608607095 | erot = 2.34006815636601 | epot = -22.9138111972132 | etot = -18.0461369547763 -453000 ekin = 2.23448825172916 | erot = 1.77834418215733 | epot = -22.887923830179 | etot = -18.8750913962925 -454000 ekin = 2.4343851915949 | erot = 2.59700848533281 | epot = -22.8184361849035 | etot = -17.7870425079758 -455000 ekin = 2.04195793930991 | erot = 2.79639043747678 | epot = -22.6032980500353 | etot = -17.7649496732486 -456000 ekin = 2.00799933710202 | erot = 2.53653815407518 | epot = -22.4355596266521 | etot = -17.8910221354749 -457000 ekin = 2.60426208759882 | erot = 2.4660961287619 | epot = -22.3409120082077 | etot = -17.270553791847 -458000 ekin = 2.01368468059036 | erot = 1.99613816245311 | epot = -22.2549400327204 | etot = -18.245117189677 -459000 ekin = 1.73688781588864 | erot = 2.48572034306896 | epot = -22.2282088298766 | etot = -18.005600670919 -460000 ekin = 1.91682575775988 | erot = 2.08308677023945 | epot = -22.2211874714415 | etot = -18.2212749434422 -461000 ekin = 1.54933673126937 | erot = 1.29454502815254 | epot = -22.1945151049366 | etot = -19.3506333455147 -462000 ekin = 2.44160489340629 | erot = 1.34721473707676 | epot = -22.2846713076969 | etot = -18.4958516772139 -463000 ekin = 2.63165365707666 | erot = 2.0814376012804 | epot = -22.4004513395624 | etot = -17.6873600812053 -464000 ekin = 2.67929276186416 | erot = 3.72563793061089 | epot = -22.5200042545287 | etot = -16.1150735620537 -465000 ekin = 1.94880111369478 | erot = 2.23148844819347 | epot = -22.6855542963289 | etot = -18.5052647344406 -466000 ekin = 2.1385304963889 | erot = 2.95056624305954 | epot = -22.7822881705531 | etot = -17.6931914311046 -467000 ekin = 2.46452767169614 | erot = 2.10778480770081 | epot = -22.9485753844865 | etot = -18.3762629050896 -468000 ekin = 1.98589158006998 | erot = 1.62816092182055 | epot = -23.0180008829523 | etot = -19.4039483810618 -469000 ekin = 2.498810820967 | erot = 2.63615462725918 | epot = -23.054783396884 | etot = -17.9198179486578 -470000 ekin = 2.91491361681312 | erot = 3.19115611298995 | epot = -23.0448741101698 | etot = -16.9388043803668 -471000 ekin = 2.37554627514204 | erot = 1.71739792236247 | epot = -22.9932329645512 | etot = -18.9002887670467 -472000 ekin = 2.18486807923518 | erot = 2.00687069908099 | epot = -22.9563182572701 | etot = -18.7645794789539 -473000 ekin = 2.36185345820898 | erot = 2.86259041401026 | epot = -22.9161024426124 | etot = -17.6916585703932 -474000 ekin = 2.17077693495272 | erot = 2.59376596740917 | epot = -22.7894018760352 | etot = -18.0248589736733 -475000 ekin = 2.37844153079293 | erot = 2.01112751381906 | epot = -22.6793191497968 | etot = -18.2897501051848 -476000 ekin = 2.08763676439641 | erot = 2.5964762445522 | epot = -22.6700039875051 | etot = -17.9858909785565 -477000 ekin = 2.52249432714936 | erot = 3.55251934739866 | epot = -22.6424099194916 | etot = -16.5673962449435 -478000 ekin = 2.40424947791157 | erot = 2.73239117258612 | epot = -22.5447763252279 | etot = -17.4081356747302 -479000 ekin = 1.27637524434413 | erot = 2.99749792697948 | epot = -22.4994949498981 | etot = -18.2256217785744 -480000 ekin = 1.81374950293816 | erot = 2.1438931713594 | epot = -22.4678405170784 | etot = -18.5101978427808 -481000 ekin = 2.39496774186199 | erot = 3.18299441824516 | epot = -22.4930736763177 | etot = -16.9151115162106 -482000 ekin = 3.21051763720184 | erot = 2.40962326270832 | epot = -22.4479376181303 | etot = -16.8277967182201 -483000 ekin = 3.06081116762376 | erot = 2.49856996934408 | epot = -22.4288948733282 | etot = -16.8695137363604 -484000 ekin = 2.7452293328759 | erot = 2.53012629993102 | epot = -22.483756332919 | etot = -17.2084007001121 -485000 ekin = 3.3310309518052 | erot = 2.42091818181916 | epot = -22.4922555047181 | etot = -16.7403063710937 -486000 ekin = 1.99323479363108 | erot = 1.76127718142274 | epot = -22.5432098594131 | etot = -18.7886978843592 -487000 ekin = 2.64825718911654 | erot = 2.50204426232018 | epot = -22.6407366935241 | etot = -17.4904352420874 -488000 ekin = 1.76385891719471 | erot = 2.64266555173499 | epot = -22.6990728058785 | etot = -18.2925483369488 -489000 ekin = 2.10357630534276 | erot = 2.95613916443126 | epot = -22.7877124402072 | etot = -17.7279969704332 -490000 ekin = 2.33515649128315 | erot = 2.32995416999058 | epot = -22.7920703811402 | etot = -18.1269597198665 -491000 ekin = 2.48752587426648 | erot = 2.58310949760556 | epot = -22.7834811495388 | etot = -17.7128457776667 -492000 ekin = 3.2982066520449 | erot = 2.18682924183924 | epot = -22.7674519489923 | etot = -17.2824160551081 -493000 ekin = 3.40238156707507 | erot = 2.35717041222451 | epot = -22.7149408840448 | etot = -16.9553889047452 -494000 ekin = 3.59348050162499 | erot = 2.23182460532056 | epot = -22.708168229549 | etot = -16.8828631226035 -495000 ekin = 2.52030309238563 | erot = 2.16229430067424 | epot = -22.6973031832711 | etot = -18.0147057902112 -496000 ekin = 1.96100991422337 | erot = 3.58581695215167 | epot = -22.7342002900882 | etot = -17.1873734237132 -497000 ekin = 2.22286479259681 | erot = 2.49495319949133 | epot = -22.752706201593 | etot = -18.0348882095048 -498000 ekin = 1.71033952564695 | erot = 2.41331591511583 | epot = -22.7131621100867 | etot = -18.5895066693239 -499000 ekin = 2.4191986430073 | erot = 2.8234951953182 | epot = -22.7304918052926 | etot = -17.4877979669671 -500000 ekin = 2.76271068346558 | erot = 2.22796445937143 | epot = -22.810945568044 | etot = -17.820270425207 -501000 ekin = 2.97642553987186 | erot = 1.97769778889399 | epot = -22.8306304048615 | etot = -17.8765070760957 -502000 ekin = 2.96175345860855 | erot = 1.80859086419486 | epot = -22.8525538190094 | etot = -18.082209496206 -503000 ekin = 2.51126831088416 | erot = 2.88572311841927 | epot = -22.8673362278445 | etot = -17.4703447985411 -504000 ekin = 2.84611165351303 | erot = 2.67626783872459 | epot = -22.784891957601 | etot = -17.2625124653634 -505000 ekin = 2.96124584448914 | erot = 2.59100575301931 | epot = -22.8251284225259 | etot = -17.2728768250174 -506000 ekin = 2.19858217910528 | erot = 1.97142936872076 | epot = -22.8530995461461 | etot = -18.6830879983201 -507000 ekin = 2.27398115142402 | erot = 2.68837996151519 | epot = -22.8141163798141 | etot = -17.8517552668749 -508000 ekin = 2.64439339973838 | erot = 2.0475646786945 | epot = -22.8146247157345 | etot = -18.1226666373017 -509000 ekin = 2.96023637315629 | erot = 2.90549934754533 | epot = -22.8719625385966 | etot = -17.006226817895 -510000 ekin = 2.26067558634545 | erot = 2.8086491851952 | epot = -22.9774448292235 | etot = -17.9081200576829 -511000 ekin = 2.88512738978599 | erot = 2.15263877534437 | epot = -23.0866728482479 | etot = -18.0489066831176 -512000 ekin = 2.17783748155516 | erot = 2.31389139764185 | epot = -23.1520181882638 | etot = -18.6602893090668 -513000 ekin = 1.69717952556151 | erot = 2.88265468656803 | epot = -23.1640284548406 | etot = -18.5841942427111 -514000 ekin = 1.72432024724117 | erot = 2.32742209152174 | epot = -23.1602225830814 | etot = -19.1084802443185 -515000 ekin = 2.00525337522086 | erot = 1.80102864435032 | epot = -23.1548763180746 | etot = -19.3485942985034 -516000 ekin = 3.04706172157038 | erot = 1.54171785431327 | epot = -23.1202751246552 | etot = -18.5314955487715 -517000 ekin = 2.47323892251936 | erot = 2.10799615007356 | epot = -23.0942246440307 | etot = -18.5129895714378 -518000 ekin = 2.03556879740597 | erot = 2.51531294708502 | epot = -23.01998934344 | etot = -18.469107598949 -519000 ekin = 1.59255614728459 | erot = 1.63520468579906 | epot = -22.9787913166931 | etot = -19.7510304836094 -520000 ekin = 2.17210761761844 | erot = 1.89753667353918 | epot = -22.9877149955356 | etot = -18.918070704378 -521000 ekin = 1.98466680078867 | erot = 2.09219045542652 | epot = -23.0348541858322 | etot = -18.957996929617 -522000 ekin = 2.72098469914433 | erot = 2.1956565861946 | epot = -23.1001210576501 | etot = -18.1834797723112 -523000 ekin = 2.26033454380754 | erot = 1.67112114369622 | epot = -23.1475509854344 | etot = -19.2160952979307 -524000 ekin = 2.34603831546138 | erot = 2.10546610119491 | epot = -23.1746761633772 | etot = -18.7231717467209 -525000 ekin = 2.13671314300235 | erot = 2.07172081705865 | epot = -23.241177743004 | etot = -19.032743782943 -526000 ekin = 2.50849953901566 | erot = 2.27662230434507 | epot = -23.3179050583979 | etot = -18.5327832150372 -527000 ekin = 3.04322527932213 | erot = 1.8128057083239 | epot = -23.3977373118239 | etot = -18.5417063241779 -528000 ekin = 2.57230318237901 | erot = 2.54386055260816 | epot = -23.4208428708382 | etot = -18.3046791358511 -529000 ekin = 2.39361269633634 | erot = 1.91637577362227 | epot = -23.3966015599491 | etot = -19.0866130899905 -530000 ekin = 3.35629379074241 | erot = 3.41683815876465 | epot = -23.2977853851851 | etot = -16.5246534356781 -531000 ekin = 2.52741741752382 | erot = 2.3407534240764 | epot = -23.1721175623278 | etot = -18.3039467207275 -532000 ekin = 2.78397051305127 | erot = 1.78575123294092 | epot = -23.2171711834401 | etot = -18.6474494374479 -533000 ekin = 2.27408274334042 | erot = 2.01427501035043 | epot = -23.2885684059726 | etot = -19.0002106522818 -534000 ekin = 2.54998010491124 | erot = 2.01645453645071 | epot = -23.340767920006 | etot = -18.7743332786441 -535000 ekin = 2.49595662250557 | erot = 2.09586427439367 | epot = -23.3878755759449 | etot = -18.7960546790457 -536000 ekin = 2.47717157546008 | erot = 1.92116873587366 | epot = -23.3847675210095 | etot = -18.9864272096758 -537000 ekin = 1.75235621440223 | erot = 2.11852052216088 | epot = -23.4590860280326 | etot = -19.5882092914695 -538000 ekin = 2.19317209186636 | erot = 2.75191518419655 | epot = -23.5517834707225 | etot = -18.6066961946596 -539000 ekin = 2.16135327665118 | erot = 2.25935011393787 | epot = -23.5718250119028 | etot = -19.1511216213138 -540000 ekin = 2.35701554620647 | erot = 1.64495290573329 | epot = -23.5490867129451 | etot = -19.5471182610053 -541000 ekin = 2.61451212811978 | erot = 2.52550284426681 | epot = -23.5334576350384 | etot = -18.3934426626519 -542000 ekin = 2.78909215024064 | erot = 2.09346850400964 | epot = -23.5754619290989 | etot = -18.6929012748486 -543000 ekin = 2.77024528778679 | erot = 1.84116991183092 | epot = -23.4849560716084 | etot = -18.8735408719907 -544000 ekin = 2.1580752918837 | erot = 1.50139575300258 | epot = -23.4530822422947 | etot = -19.7936111974084 -545000 ekin = 1.7286020488633 | erot = 2.56468335549414 | epot = -23.4524953434144 | etot = -19.159209939057 -546000 ekin = 2.38494138419347 | erot = 1.87772638427252 | epot = -23.4950389557033 | etot = -19.2323711872373 -547000 ekin = 2.44871634556834 | erot = 2.44464466893215 | epot = -23.544915775382 | etot = -18.6515547608815 -548000 ekin = 2.36962922994878 | erot = 2.40235228488721 | epot = -23.5548428056052 | etot = -18.7828612907692 -549000 ekin = 2.57958168249613 | erot = 2.04930779813672 | epot = -23.5565149978683 | etot = -18.9276255172355 -550000 ekin = 1.97931366474269 | erot = 1.85207468704395 | epot = -23.5614067919063 | etot = -19.7300184401196 -551000 ekin = 2.4121774327081 | erot = 2.03489368862991 | epot = -23.5115216908382 | etot = -19.0644505695002 -552000 ekin = 2.6621149390197 | erot = 1.41279265378133 | epot = -23.3450678435402 | etot = -19.2701602507391 -553000 ekin = 1.76359346131444 | erot = 2.63019210822712 | epot = -23.1435570943958 | etot = -18.7497715248542 -554000 ekin = 2.29840754300074 | erot = 2.34424452982823 | epot = -23.1114395278817 | etot = -18.4687874550527 -555000 ekin = 3.29672420152567 | erot = 1.64146930698358 | epot = -23.0891292168917 | etot = -18.1509357083825 -556000 ekin = 2.92076699655597 | erot = 2.59602967895814 | epot = -23.0268314200472 | etot = -17.5100347445331 -557000 ekin = 2.90322014804996 | erot = 3.1605266889492 | epot = -23.0146480567181 | etot = -16.950901219719 -558000 ekin = 2.78018761002223 | erot = 2.5982694700676 | epot = -22.7877399275349 | etot = -17.4092828474451 -559000 ekin = 2.48661596771862 | erot = 3.22596665511857 | epot = -22.8226574327834 | etot = -17.1100748099462 -560000 ekin = 2.34942852601697 | erot = 2.327731628774 | epot = -22.8255608134696 | etot = -18.1484006586786 -561000 ekin = 2.0520192544917 | erot = 2.90306975046936 | epot = -22.8488516051139 | etot = -17.8937626001529 -562000 ekin = 2.18821919117372 | erot = 3.66499439159822 | epot = -22.7618817506902 | etot = -16.9086681679183 -563000 ekin = 3.11505518852414 | erot = 2.28057725990563 | epot = -22.791430640287 | etot = -17.3957981918573 -564000 ekin = 2.45343120006931 | erot = 2.36321638506707 | epot = -22.75807077839 | etot = -17.9414231932536 -565000 ekin = 2.7783583550222 | erot = 2.07073547186411 | epot = -22.7486053888412 | etot = -17.8995115619549 -566000 ekin = 2.43655641927934 | erot = 2.19832280178868 | epot = -22.7227654505166 | etot = -18.0878862294486 -567000 ekin = 2.71233133108495 | erot = 2.01281091173406 | epot = -22.8839744455115 | etot = -18.1588322026925 -568000 ekin = 3.12450796157709 | erot = 1.93520150351062 | epot = -22.9625972279254 | etot = -17.9028877628377 -569000 ekin = 3.72714267701978 | erot = 2.06562452789051 | epot = -22.9814174117752 | etot = -17.1886502068649 -570000 ekin = 2.68808623045676 | erot = 2.36042122391806 | epot = -22.9989590266921 | etot = -17.9504515723172 -571000 ekin = 1.97223467321356 | erot = 2.85558181274648 | epot = -22.9369001315648 | etot = -18.1090836456047 -572000 ekin = 2.41820497321229 | erot = 2.40910077907643 | epot = -22.934930836907 | etot = -18.1076250846182 -573000 ekin = 1.76702714285011 | erot = 2.31739567602696 | epot = -22.9768902017483 | etot = -18.8924673828712 -574000 ekin = 2.0874025921411 | erot = 2.59288012722137 | epot = -23.0518321557917 | etot = -18.3715494364292 -575000 ekin = 2.34020490338785 | erot = 2.78500973557001 | epot = -23.106579446946 | etot = -17.9813648079881 -576000 ekin = 2.15506609467458 | erot = 3.30452875380292 | epot = -23.1521162771299 | etot = -17.6925214286524 -577000 ekin = 2.45698150895878 | erot = 2.31876672704205 | epot = -23.1781917242716 | etot = -18.4024434882707 -578000 ekin = 2.59353106592521 | erot = 2.33790294336519 | epot = -23.2101395643706 | etot = -18.2787055550802 -579000 ekin = 2.58102015460711 | erot = 1.71748063175117 | epot = -23.1865014452815 | etot = -18.8880006589232 -580000 ekin = 2.30361750578347 | erot = 2.8741056437962 | epot = -23.2045008793077 | etot = -18.026777729728 -581000 ekin = 2.45915247103345 | erot = 2.59640238490727 | epot = -23.1882783600354 | etot = -18.1327235040947 -582000 ekin = 2.33801590725495 | erot = 3.19256035650618 | epot = -23.2501410058056 | etot = -17.7195647420445 -583000 ekin = 1.95982078382854 | erot = 2.81944051586209 | epot = -23.4085593869414 | etot = -18.6292980872508 -584000 ekin = 2.00358327245437 | erot = 1.71267270263011 | epot = -23.4960310960901 | etot = -19.7797751210056 -585000 ekin = 2.28859150562676 | erot = 2.0630904691126 | epot = -23.5306230166998 | etot = -19.1789410419605 -586000 ekin = 2.21858454582015 | erot = 1.97776854350182 | epot = -23.4873397268816 | etot = -19.2909866375597 -587000 ekin = 3.70065233550663 | erot = 1.82187748311298 | epot = -23.4652388428898 | etot = -17.9427090242702 -588000 ekin = 3.49447328534893 | erot = 2.31981981591505 | epot = -23.3985567739262 | etot = -17.5842636726622 -589000 ekin = 2.66144502802388 | erot = 3.02756546370718 | epot = -23.2783756079917 | etot = -17.5893651162606 -590000 ekin = 1.52141257336427 | erot = 2.09874614600564 | epot = -23.1290158071881 | etot = -19.5088570878182 -591000 ekin = 1.82897193042274 | erot = 1.75592223095375 | epot = -23.0622736076073 | etot = -19.4773794462309 -592000 ekin = 2.49491276892189 | erot = 2.54829881978519 | epot = -23.054885494985 | etot = -18.0116739062779 -593000 ekin = 2.36845716276157 | erot = 1.78503341410574 | epot = -23.005264310194 | etot = -18.8517737333267 -594000 ekin = 2.07907010887473 | erot = 2.14563658430187 | epot = -22.9611396232755 | etot = -18.7364329300989 -595000 ekin = 2.62736231723873 | erot = 2.03975825744529 | epot = -22.9495489717352 | etot = -18.2824283970512 -596000 ekin = 2.58985967531624 | erot = 2.12449830164847 | epot = -22.9908505579802 | etot = -18.2764925810155 -597000 ekin = 3.02540042664856 | erot = 3.14256707367046 | epot = -22.9740991012936 | etot = -16.8061316009745 -598000 ekin = 3.44397104083287 | erot = 2.86057908398569 | epot = -23.0035411551227 | etot = -16.6989910303041 -599000 ekin = 2.13932500926498 | erot = 3.49187029024977 | epot = -22.9657391359987 | etot = -17.334543836484 -600000 ekin = 2.19758597945325 | erot = 2.49610822362373 | epot = -22.9452235009931 | etot = -18.2515292979161 -601000 ekin = 2.80918982916751 | erot = 2.81768433603374 | epot = -22.8970508934525 | etot = -17.2701767282512 -602000 ekin = 2.30031523379462 | erot = 2.40907304500536 | epot = -22.8523950981498 | etot = -18.1430068193498 -603000 ekin = 1.91335501396421 | erot = 1.99518053980753 | epot = -22.7884152302357 | etot = -18.879879676464 -604000 ekin = 2.5976715095492 | erot = 3.14351403383687 | epot = -22.7430641975848 | etot = -17.0018786541988 -605000 ekin = 2.63203298717973 | erot = 2.07906613894389 | epot = -22.7307949909782 | etot = -18.0196958648546 -606000 ekin = 2.9467839928978 | erot = 2.03982213630798 | epot = -22.6555302524726 | etot = -17.6689241232668 -607000 ekin = 2.85272606479019 | erot = 2.36693467257681 | epot = -22.6318548820143 | etot = -17.4121941446473 -608000 ekin = 3.6642968125636 | erot = 2.46706737589237 | epot = -22.5724662590777 | etot = -16.4411020706218 -609000 ekin = 2.69343886620625 | erot = 2.25873504143679 | epot = -22.6007364465804 | etot = -17.6485625389374 -610000 ekin = 2.99904616523659 | erot = 2.13621966615345 | epot = -22.5973658485054 | etot = -17.4621000171154 -611000 ekin = 3.86832985948945 | erot = 2.12096644577641 | epot = -22.5702925425382 | etot = -16.5809962372723 -612000 ekin = 2.88515301824619 | erot = 2.45910554524357 | epot = -22.4848584522585 | etot = -17.1405998887687 -613000 ekin = 2.9367425327116 | erot = 2.14436169371535 | epot = -22.465526703267 | etot = -17.38442247684 -614000 ekin = 2.791164628763 | erot = 2.02440953964802 | epot = -22.5207406301148 | etot = -17.7051664617038 -615000 ekin = 2.29338048298908 | erot = 2.3882887247098 | epot = -22.6082782403584 | etot = -17.9266090326595 -616000 ekin = 1.78195169789474 | erot = 2.45334803626969 | epot = -22.6887534547644 | etot = -18.4534537206 -617000 ekin = 2.57505808534158 | erot = 2.55345758187858 | epot = -22.7014638394959 | etot = -17.5729481722758 -618000 ekin = 2.29561379442387 | erot = 2.680432593555 | epot = -22.629958627306 | etot = -17.6539122393271 -619000 ekin = 1.94323313590202 | erot = 2.009649111577 | epot = -22.5681911047399 | etot = -18.6153088572609 -620000 ekin = 2.92263589097657 | erot = 2.15657756066215 | epot = -22.6264664894927 | etot = -17.547253037854 -621000 ekin = 2.90437881656455 | erot = 1.70649555848316 | epot = -22.6654194475729 | etot = -18.0545450725252 -622000 ekin = 2.03426149564846 | erot = 2.51826459248401 | epot = -22.6086250578043 | etot = -18.0560989696718 -623000 ekin = 1.98348786592096 | erot = 3.08484972830227 | epot = -22.6234743341759 | etot = -17.5551367399526 -624000 ekin = 2.08463083558977 | erot = 2.64004606903046 | epot = -22.6266529328942 | etot = -17.901976028274 -625000 ekin = 2.52963490334088 | erot = 2.37033264022621 | epot = -22.6750436783155 | etot = -17.7750761347484 -626000 ekin = 2.73147680333726 | erot = 2.07051651598001 | epot = -22.7272383647964 | etot = -17.9252450454791 -627000 ekin = 2.23447399123207 | erot = 2.35288557052268 | epot = -22.7136740507756 | etot = -18.1263144890208 -628000 ekin = 2.28933754695897 | erot = 2.29676268895052 | epot = -22.6176528573237 | etot = -18.0315526214142 -629000 ekin = 2.5355466362136 | erot = 1.92082543033527 | epot = -22.5693331526923 | etot = -18.1129610861434 -630000 ekin = 3.11700824717167 | erot = 2.51611049765935 | epot = -22.5144695759914 | etot = -16.8813508311604 -631000 ekin = 2.38844807455605 | erot = 3.31601650504459 | epot = -22.5190998334877 | etot = -16.8146352538871 -632000 ekin = 2.59939587493747 | erot = 2.51496212358956 | epot = -22.4711049664696 | etot = -17.3567469679426 -633000 ekin = 2.45338619933598 | erot = 1.89874016257144 | epot = -22.4394257686937 | etot = -18.0872994067863 -634000 ekin = 2.23819111967046 | erot = 1.98305652730464 | epot = -22.3433365860708 | etot = -18.1220889390957 -635000 ekin = 2.22438000857701 | erot = 1.95893208021227 | epot = -22.2877959440852 | etot = -18.1044838552959 -636000 ekin = 2.26938644192168 | erot = 2.77816773779857 | epot = -22.304696935737 | etot = -17.2571427560167 -637000 ekin = 1.97799147515645 | erot = 2.59610837639353 | epot = -22.3353238115757 | etot = -17.7612239600257 -638000 ekin = 2.54901279963356 | erot = 3.14232301833367 | epot = -22.3113570318406 | etot = -16.6200212138734 -639000 ekin = 2.38194254982011 | erot = 2.49468098011845 | epot = -22.2696251856513 | etot = -17.3930016557128 -640000 ekin = 2.07438054408915 | erot = 2.20336226777043 | epot = -22.1673693230787 | etot = -17.8896265112191 -641000 ekin = 2.49150296422893 | erot = 3.53882164550033 | epot = -22.0473233874349 | etot = -16.0169987777057 -642000 ekin = 3.37964058409635 | erot = 2.18458831029802 | epot = -21.9324522713975 | etot = -16.3682233770031 -643000 ekin = 2.80862431007863 | erot = 2.40815089193716 | epot = -21.8726014240441 | etot = -16.6558262220283 -644000 ekin = 2.952235016065 | erot = 1.92776262379328 | epot = -21.826057423183 | etot = -16.9460597833247 -645000 ekin = 4.10488984334312 | erot = 1.89062109330212 | epot = -21.7981661301139 | etot = -15.8026551934687 -646000 ekin = 2.50234872105284 | erot = 2.00205075040523 | epot = -21.7221642434957 | etot = -17.2177647720376 -647000 ekin = 2.52267281239588 | erot = 2.19481558810104 | epot = -21.7438885460027 | etot = -17.0264001455058 -648000 ekin = 2.99344241657583 | erot = 2.11139263207284 | epot = -21.7373240000025 | etot = -16.6324889513538 -649000 ekin = 2.55027365085816 | erot = 3.20350991793738 | epot = -21.7192481424448 | etot = -15.9654645736493 -650000 ekin = 3.75163896052813 | erot = 2.4418921228228 | epot = -21.6756681314987 | etot = -15.4821370481477 -651000 ekin = 3.29740056237165 | erot = 2.36780448747274 | epot = -21.5372361691658 | etot = -15.8720311193214 -652000 ekin = 2.54645886055824 | erot = 2.99097829596978 | epot = -21.4549655298412 | etot = -15.9175283733132 -653000 ekin = 2.88682688109756 | erot = 2.53633970608341 | epot = -21.4696471597398 | etot = -16.0464805725588 -654000 ekin = 2.28614085804932 | erot = 2.12026601708472 | epot = -21.5642684321318 | etot = -17.1578615569977 -655000 ekin = 2.20709609517087 | erot = 2.10729950549553 | epot = -21.5349466292622 | etot = -17.2205510285958 -656000 ekin = 2.40310876229413 | erot = 2.09663823500904 | epot = -21.5631924595209 | etot = -17.0634454622177 -657000 ekin = 2.7886551346751 | erot = 2.19608839827218 | epot = -21.794507747247 | etot = -16.8097642142997 -658000 ekin = 3.1025713807162 | erot = 2.59154293692775 | epot = -21.9667559942099 | etot = -16.272641676566 -659000 ekin = 2.88891106020276 | erot = 3.47010878893494 | epot = -22.0542552611187 | etot = -15.695235411981 -660000 ekin = 2.90074521854052 | erot = 1.62850743298555 | epot = -22.1003034196589 | etot = -17.5710507681328 -661000 ekin = 3.26666543815737 | erot = 1.86223225384177 | epot = -22.202664217118 | etot = -17.0737665251188 -662000 ekin = 3.1558491019044 | erot = 2.16868634291727 | epot = -22.3049478747804 | etot = -16.9804124299587 -663000 ekin = 1.94349853674084 | erot = 2.45687952722592 | epot = -22.3908978754177 | etot = -17.990519811451 -664000 ekin = 1.454458209604 | erot = 1.37641815749115 | epot = -22.5088813854797 | etot = -19.6780050183846 -665000 ekin = 1.57568561901953 | erot = 2.30379312359824 | epot = -22.5957949572926 | etot = -18.7163162146748 -666000 ekin = 2.46162449261636 | erot = 1.76978614573264 | epot = -22.7431602236663 | etot = -18.5117495853173 -667000 ekin = 2.82410423268351 | erot = 2.33836663659489 | epot = -22.9350563238977 | etot = -17.7725854546193 -668000 ekin = 2.7371768611619 | erot = 3.18779777915036 | epot = -23.0188768131826 | etot = -17.0939021728703 -669000 ekin = 3.41035672635338 | erot = 2.45479601777613 | epot = -23.0718232403885 | etot = -17.206670496259 -670000 ekin = 2.54649164859505 | erot = 1.99520979169172 | epot = -23.0246775830825 | etot = -18.4829761427958 -671000 ekin = 2.3802025684166 | erot = 3.0074273699854 | epot = -23.0023479116087 | etot = -17.6147179732067 -672000 ekin = 3.0126952152146 | erot = 2.55297219144564 | epot = -22.9947723733501 | etot = -17.4291049666899 -673000 ekin = 3.39486270740071 | erot = 2.38087002620332 | epot = -22.9033457919094 | etot = -17.1276130583054 -674000 ekin = 3.13698489626099 | erot = 2.10609113054063 | epot = -22.8089270617647 | etot = -17.5658510349631 -675000 ekin = 2.32294130821675 | erot = 1.5285851482073 | epot = -22.6840603385672 | etot = -18.8325338821431 -676000 ekin = 2.43564726401376 | erot = 2.26860623636407 | epot = -22.6133446272027 | etot = -17.9090911268249 -677000 ekin = 2.75162757613842 | erot = 1.94219014743456 | epot = -22.7039380847022 | etot = -18.0101203611292 -678000 ekin = 2.86321973687601 | erot = 1.66387788364135 | epot = -22.7223510604726 | etot = -18.1952534399552 -679000 ekin = 2.35079208772869 | erot = 2.70386328048643 | epot = -22.7977445343494 | etot = -17.7430891661343 -680000 ekin = 2.48449675729004 | erot = 2.90645575582477 | epot = -22.8559375688936 | etot = -17.4649850557788 -681000 ekin = 1.91581136662334 | erot = 2.58179603882022 | epot = -22.7891325966099 | etot = -18.2915251911663 -682000 ekin = 2.10466427353706 | erot = 2.69470735868806 | epot = -22.6959043279181 | etot = -17.896532695693 -683000 ekin = 2.34504535409022 | erot = 2.11592035700792 | epot = -22.5718670441909 | etot = -18.1109013330928 -684000 ekin = 2.87198876498959 | erot = 2.65732173958707 | epot = -22.4986977268024 | etot = -16.9693872222258 -685000 ekin = 3.03375238110976 | erot = 2.18190577381517 | epot = -22.4634189289575 | etot = -17.2477607740326 -686000 ekin = 2.46248931777657 | erot = 2.43025710170916 | epot = -22.4079029677659 | etot = -17.5151565482801 -687000 ekin = 2.74662486817896 | erot = 1.7960915256241 | epot = -22.3360381567114 | etot = -17.7933217629083 -688000 ekin = 1.81703718003043 | erot = 2.06511603415636 | epot = -22.3083758541198 | etot = -18.426222639933 -689000 ekin = 2.84202633430564 | erot = 1.92033962884778 | epot = -22.3752571185822 | etot = -17.6128911554288 -690000 ekin = 2.07525448405017 | erot = 2.46342632176819 | epot = -22.4633535431152 | etot = -17.9246727372969 -691000 ekin = 2.12558517800138 | erot = 2.52961097164003 | epot = -22.483426266766 | etot = -17.8282301171246 -692000 ekin = 2.86720433292881 | erot = 2.65102150657024 | epot = -22.4003374064863 | etot = -16.8821115669873 -693000 ekin = 2.30143055084864 | erot = 2.5229094638336 | epot = -22.2859681228792 | etot = -17.461628108197 -694000 ekin = 2.88400701080874 | erot = 2.34320802755438 | epot = -22.206318584282 | etot = -16.9791035459188 -695000 ekin = 2.93184722112895 | erot = 2.22933507376833 | epot = -22.2348177906806 | etot = -17.0736354957833 -696000 ekin = 2.63173546326796 | erot = 2.3427536957083 | epot = -22.274597219839 | etot = -17.3001080608628 -697000 ekin = 1.87084079501972 | erot = 1.78050094908735 | epot = -22.2730387150936 | etot = -18.6216969709865 -698000 ekin = 2.19791428580687 | erot = 2.8288358175635 | epot = -22.2819378523405 | etot = -17.2551877489701 -699000 ekin = 2.34279295545267 | erot = 2.07514436344562 | epot = -22.2061425261575 | etot = -17.7882052072592 -700000 ekin = 2.576803119019 | erot = 2.32167543064961 | epot = -22.1658685747825 | etot = -17.2673900251139 -701000 ekin = 2.9943865807539 | erot = 1.89982533986206 | epot = -22.2191193266439 | etot = -17.324907406028 -702000 ekin = 2.68548464757459 | erot = 2.65050744453208 | epot = -22.2547415922757 | etot = -16.918749500169 -703000 ekin = 2.01996957402024 | erot = 2.04032822241737 | epot = -22.3253693056515 | etot = -18.2650715092139 -704000 ekin = 1.58871069317829 | erot = 1.64014270467762 | epot = -22.3617232281452 | etot = -19.1328698302893 -705000 ekin = 2.30894157549819 | erot = 1.90252913035992 | epot = -22.4307958564623 | etot = -18.2193251506042 -706000 ekin = 2.61729186445574 | erot = 3.218798680391 | epot = -22.5603358780911 | etot = -16.7242453332444 -707000 ekin = 2.60797107906866 | erot = 2.31455039977395 | epot = -22.7102471053997 | etot = -17.7877256265571 -708000 ekin = 1.81633850341999 | erot = 2.34822575669415 | epot = -22.841408787855 | etot = -18.6768445277409 -709000 ekin = 1.83541322105378 | erot = 2.51792380003795 | epot = -23.0137235815795 | etot = -18.6603865604878 -710000 ekin = 2.2142058326246 | erot = 1.92378721690473 | epot = -23.1433453130909 | etot = -19.0053522635615 -711000 ekin = 2.06744054454475 | erot = 2.39811709353191 | epot = -23.1532717948857 | etot = -18.687714156809 -712000 ekin = 2.17279472706359 | erot = 1.75362175342097 | epot = -23.0479262273957 | etot = -19.1215097469111 -713000 ekin = 2.87118830138478 | erot = 1.54943993787552 | epot = -22.8430575230907 | etot = -18.4224292838304 -714000 ekin = 2.01079466743967 | erot = 1.87510988392748 | epot = -22.9212969433221 | etot = -19.035392391955 -715000 ekin = 2.49921829589267 | erot = 1.91934008289236 | epot = -22.9679126658062 | etot = -18.5493542870212 -716000 ekin = 2.94666510633352 | erot = 2.18714442405523 | epot = -23.0339970974289 | etot = -17.9001875670402 -717000 ekin = 3.07404079722086 | erot = 2.46628262765132 | epot = -23.1869721551174 | etot = -17.6466487302453 -718000 ekin = 3.4706007837111 | erot = 2.28206620506092 | epot = -23.2524492340769 | etot = -17.4997822453048 -719000 ekin = 4.08343792096554 | erot = 3.10429377075216 | epot = -23.2448292181926 | etot = -16.0570975264749 -720000 ekin = 2.52774819763972 | erot = 1.92867508904583 | epot = -23.1435084559682 | etot = -18.6870851692827 -721000 ekin = 2.58294244811584 | erot = 2.03830531780331 | epot = -23.0601633758883 | etot = -18.4389156099692 -722000 ekin = 1.94458885450861 | erot = 2.32008660802526 | epot = -22.9811929404573 | etot = -18.7165174779234 -723000 ekin = 2.41998340576259 | erot = 2.1236972897937 | epot = -23.0570939793877 | etot = -18.5134132838314 -724000 ekin = 1.90406371300861 | erot = 1.97533505769878 | epot = -23.1267629042384 | etot = -19.247364133531 -725000 ekin = 2.14287056473421 | erot = 2.79289687450021 | epot = -23.1695632046138 | etot = -18.2337957653794 -726000 ekin = 2.2642331709972 | erot = 2.55343019202652 | epot = -23.243290908371 | etot = -18.4256275453472 -727000 ekin = 1.69816397656715 | erot = 2.64011919415554 | epot = -23.298837689321 | etot = -18.9605545185983 -728000 ekin = 2.23000862561933 | erot = 3.58521470578671 | epot = -23.3528245832468 | etot = -17.5376012518407 -729000 ekin = 2.70076566380344 | erot = 1.73367306410749 | epot = -23.3971276122796 | etot = -18.9626888843687 -730000 ekin = 2.5481867380276 | erot = 2.77394958410254 | epot = -23.3988686964745 | etot = -18.0767323743443 -731000 ekin = 2.69782550956094 | erot = 2.04855826523076 | epot = -23.4310969813891 | etot = -18.6847132065974 -732000 ekin = 2.79613002753752 | erot = 1.87867430486715 | epot = -23.4885161441653 | etot = -18.8137118117607 -733000 ekin = 2.20346728125046 | erot = 2.64365594749975 | epot = -23.5261309431819 | etot = -18.6790077144317 -734000 ekin = 1.69780111261444 | erot = 2.3091790956079 | epot = -23.5188046470475 | etot = -19.5118244388251 -735000 ekin = 2.18402736165936 | erot = 2.7205162023087 | epot = -23.4712689506938 | etot = -18.5667253867257 -736000 ekin = 2.26138696009404 | erot = 1.17083930058802 | epot = -23.4348107178754 | etot = -20.0025844571934 -737000 ekin = 2.22219419044795 | erot = 3.14114682990361 | epot = -23.3869288757725 | etot = -18.023587855421 -738000 ekin = 1.75464981631084 | erot = 2.28485941478057 | epot = -23.2709893028053 | etot = -19.2314800717139 -739000 ekin = 1.41806378584361 | erot = 2.1671403411282 | epot = -23.2213775300889 | etot = -19.6361734031171 -740000 ekin = 1.90901017596351 | erot = 2.27102763422489 | epot = -23.1829198366047 | etot = -19.0028820264163 -741000 ekin = 1.9930994487751 | erot = 2.73523269523397 | epot = -23.1169670577824 | etot = -18.3886349137733 -742000 ekin = 1.99876411117686 | erot = 1.89882876917754 | epot = -23.0300825800851 | etot = -19.1324896997307 -743000 ekin = 1.96472814667687 | erot = 2.79504722629174 | epot = -22.8990488521609 | etot = -18.1392734791923 -744000 ekin = 2.02442646092311 | erot = 2.35044838626027 | epot = -22.8186526150799 | etot = -18.4437777678966 -745000 ekin = 1.65344231988822 | erot = 1.87919095141021 | epot = -22.7624827109091 | etot = -19.2298494396107 -746000 ekin = 2.1034668185472 | erot = 2.03078530569665 | epot = -22.743454277698 | etot = -18.6092021534542 -747000 ekin = 3.06690414848489 | erot = 1.67540297869492 | epot = -22.7625979159322 | etot = -18.0202907887524 -748000 ekin = 3.069654144834 | erot = 1.86014593098644 | epot = -22.8118567150739 | etot = -17.8820566392535 -749000 ekin = 2.53718696167217 | erot = 2.02710579059033 | epot = -22.8431046011969 | etot = -18.2788118489344 -750000 ekin = 2.75657354808099 | erot = 2.34953156046291 | epot = -22.9548205390759 | etot = -17.848715430532 -751000 ekin = 2.52290020835147 | erot = 2.3487376359998 | epot = -23.0238691402084 | etot = -18.1522312958571 -752000 ekin = 2.47222247869325 | erot = 1.68679846444686 | epot = -22.9958559112492 | etot = -18.836834968109 -753000 ekin = 2.48263277172424 | erot = 1.54669382815741 | epot = -23.0858212396418 | etot = -19.0564946397602 -754000 ekin = 2.54806257410879 | erot = 2.26636466676165 | epot = -23.1896472696843 | etot = -18.3752200288138 -755000 ekin = 1.53168409517921 | erot = 2.22665478278015 | epot = -23.2059118234918 | etot = -19.4475729455324 -756000 ekin = 2.10751715527953 | erot = 2.4052577432668 | epot = -23.114150245375 | etot = -18.6013753468287 -757000 ekin = 2.93395895491028 | erot = 2.05821177584909 | epot = -23.0783355599275 | etot = -18.0861648291681 -758000 ekin = 2.38307945406232 | erot = 2.50598165375058 | epot = -22.9691152621287 | etot = -18.0800541543158 -759000 ekin = 2.60292884338835 | erot = 2.36916677072546 | epot = -22.7987274767846 | etot = -17.8266318626708 -760000 ekin = 3.2284318196987 | erot = 2.73822716520638 | epot = -22.6756147646272 | etot = -16.7089557797221 -761000 ekin = 3.41868727786494 | erot = 1.68975765213406 | epot = -22.5638952547581 | etot = -17.4554503247591 -762000 ekin = 3.43033946346107 | erot = 2.5283975140253 | epot = -22.3549032489322 | etot = -16.3961662714458 -763000 ekin = 2.65773094814485 | erot = 1.83975133975561 | epot = -22.234833339183 | etot = -17.7373510512825 -764000 ekin = 2.3815484472129 | erot = 2.70684992442147 | epot = -22.0890752688231 | etot = -17.0006768971887 -765000 ekin = 2.23212803588897 | erot = 1.94868597739427 | epot = -21.9918715237933 | etot = -17.81105751051 -766000 ekin = 2.49097891886065 | erot = 1.96764603993156 | epot = -21.8443436680801 | etot = -17.3857187092879 -767000 ekin = 2.3457921497675 | erot = 2.64636009163513 | epot = -21.7634962034013 | etot = -16.7713439619986 -768000 ekin = 1.87671147825106 | erot = 2.05549869178485 | epot = -21.7324638416528 | etot = -17.8002536716169 -769000 ekin = 3.05058687860239 | erot = 2.66104171022372 | epot = -21.66792195987 | etot = -15.9562933710439 -770000 ekin = 2.44115683640633 | erot = 1.97554932479749 | epot = -21.644882066475 | etot = -17.2281759052712 -771000 ekin = 2.2368746400443 | erot = 2.55040970708786 | epot = -21.5811924169692 | etot = -16.793908069837 -772000 ekin = 2.76529680592008 | erot = 1.97873499811185 | epot = -21.6543448952384 | etot = -16.9103130912064 -773000 ekin = 2.14632888240093 | erot = 2.41330587525514 | epot = -21.7728828090227 | etot = -17.2132480513667 -774000 ekin = 2.19848545803079 | erot = 1.9765131024719 | epot = -21.8398858604883 | etot = -17.6648872999856 -775000 ekin = 2.52300137989083 | erot = 2.80935365273515 | epot = -22.0219985274259 | etot = -16.6896434947999 -776000 ekin = 3.15842485269273 | erot = 2.47066157093647 | epot = -22.183029096161 | etot = -16.5539426725318 -777000 ekin = 1.91784338934576 | erot = 1.76045300517084 | epot = -22.2259652888115 | etot = -18.5476688942949 -778000 ekin = 2.93738066043324 | erot = 2.2945784249029 | epot = -22.2339481852394 | etot = -17.0019890999032 -779000 ekin = 3.09847206114319 | erot = 2.04557717006051 | epot = -22.240438366259 | etot = -17.0963891350553 -780000 ekin = 2.86127568397807 | erot = 3.12055135138658 | epot = -22.1865692766137 | etot = -16.204742241249 -781000 ekin = 2.36069914420785 | erot = 3.53186431088486 | epot = -22.1210563364352 | etot = -16.2284928813425 -782000 ekin = 2.31592690319261 | erot = 2.85730598644038 | epot = -22.0302855151548 | etot = -16.8570526255218 -783000 ekin = 1.86647729944746 | erot = 3.03450246093098 | epot = -21.8860143679489 | etot = -16.9850346075704 -784000 ekin = 2.04055627573201 | erot = 2.26047908607292 | epot = -21.7534271639392 | etot = -17.4523918021343 -785000 ekin = 2.02248469828703 | erot = 2.13950421850547 | epot = -21.6318967501917 | etot = -17.4699078333992 -786000 ekin = 2.34211746551601 | erot = 2.34838133643265 | epot = -21.5890308210084 | etot = -16.8985320190597 -787000 ekin = 2.74971447554938 | erot = 2.24123553296042 | epot = -21.5192132515562 | etot = -16.5282632430464 -788000 ekin = 2.14142056672038 | erot = 2.27008574684965 | epot = -21.4982362621713 | etot = -17.0867299486013 -789000 ekin = 1.98580913341303 | erot = 2.00702444041792 | epot = -21.5235331659838 | etot = -17.5306995921528 -790000 ekin = 1.68578263083924 | erot = 1.43485602862151 | epot = -21.64400815936 | etot = -18.5233694998993 -791000 ekin = 2.13583938840528 | erot = 2.53730095458943 | epot = -21.7916440698418 | etot = -17.1185037268471 -792000 ekin = 1.71937483898028 | erot = 2.19563804216009 | epot = -21.8794946709408 | etot = -17.9644817898004 -793000 ekin = 3.15868943755339 | erot = 1.94575875708421 | epot = -22.0398145404618 | etot = -16.9353663458242 -794000 ekin = 2.45478602538954 | erot = 3.00825554959563 | epot = -22.0843165283013 | etot = -16.6212749533161 -795000 ekin = 2.87760320917195 | erot = 3.06920266633563 | epot = -22.1595628991904 | etot = -16.2127570236828 -796000 ekin = 2.29816690595059 | erot = 1.61510864654315 | epot = -22.1869705548184 | etot = -18.2736950023247 -797000 ekin = 2.19015256067211 | erot = 3.65734446008355 | epot = -22.1432608090644 | etot = -16.2957637883088 -798000 ekin = 2.12018787925579 | erot = 2.92822258455554 | epot = -22.1311312789224 | etot = -17.0827208151111 -799000 ekin = 2.49416140154829 | erot = 2.73328283280218 | epot = -22.0825726051882 | etot = -16.8551283708377 -800000 ekin = 2.18932007838552 | erot = 2.97640731559392 | epot = -21.979362152191 | etot = -16.8136347582115 -801000 ekin = 2.58827112124839 | erot = 2.74404424837261 | epot = -21.9108490336924 | etot = -16.5785336640714 -802000 ekin = 3.07870342348167 | erot = 2.87961505564287 | epot = -21.822560433681 | etot = -15.8642419545565 -803000 ekin = 2.23986243680641 | erot = 2.50525058807596 | epot = -21.7275940818101 | etot = -16.9824810569277 -804000 ekin = 2.91885860068427 | erot = 1.5788904045143 | epot = -21.6896376725624 | etot = -17.1918886673638 -805000 ekin = 2.68277363980194 | erot = 3.05527868915739 | epot = -21.6710764398127 | etot = -15.9330241108534 -806000 ekin = 2.77769607049014 | erot = 2.18887276909082 | epot = -21.6314833902337 | etot = -16.6649145506527 -807000 ekin = 2.12673239079667 | erot = 2.86003407600808 | epot = -21.7295924017744 | etot = -16.7428259349697 -808000 ekin = 1.89599614774678 | erot = 2.29237053227661 | epot = -21.7511361510417 | etot = -17.5627694710183 -809000 ekin = 1.96405066221971 | erot = 1.92110393348365 | epot = -21.7075506883706 | etot = -17.8223960926673 -810000 ekin = 2.01518137594274 | erot = 2.60119247286599 | epot = -21.678838587473 | etot = -17.0624647386642 -811000 ekin = 2.31084800889289 | erot = 1.75270367309064 | epot = -21.6837819033719 | etot = -17.6202302213883 -812000 ekin = 2.57701031002089 | erot = 2.34932304073588 | epot = -21.7246716033188 | etot = -16.7983382525621 -813000 ekin = 2.87706904926075 | erot = 2.35686610624155 | epot = -21.837592223605 | etot = -16.6036570681027 -814000 ekin = 2.89908405023865 | erot = 2.31423299883228 | epot = -21.8379261473902 | etot = -16.6246090983192 -815000 ekin = 2.54050064212256 | erot = 2.82732568868833 | epot = -21.6068952707049 | etot = -16.2390689398941 -816000 ekin = 2.17040404256386 | erot = 2.53711088209172 | epot = -21.5560322071983 | etot = -16.8485172825427 -817000 ekin = 1.7842696071831 | erot = 2.67810959410574 | epot = -21.8738878035325 | etot = -17.4115086022437 -818000 ekin = 2.29659398017838 | erot = 2.63718862373663 | epot = -22.164277271391 | etot = -17.230494667476 -819000 ekin = 2.15801167884062 | erot = 2.62095572928875 | epot = -22.1816109590115 | etot = -17.4026435508822 -820000 ekin = 1.94384548213955 | erot = 2.28597987799276 | epot = -22.0986187375022 | etot = -17.8687933773699 -821000 ekin = 2.10513194007576 | erot = 2.38698175569218 | epot = -22.1146754444785 | etot = -17.6225617487105 -822000 ekin = 2.24819716786441 | erot = 2.15258805680875 | epot = -22.0539472940486 | etot = -17.6531620693754 -823000 ekin = 2.26584952085582 | erot = 2.60619852526611 | epot = -22.0924201800579 | etot = -17.220372133936 -824000 ekin = 1.65187935478513 | erot = 1.4870311903723 | epot = -22.1682955997986 | etot = -19.0293850546411 -825000 ekin = 1.60213094818648 | erot = 1.98592524368395 | epot = -22.1687104063708 | etot = -18.5806542145004 -826000 ekin = 1.97430720107255 | erot = 2.19175014677162 | epot = -22.1061881978655 | etot = -17.9401308500213 -827000 ekin = 2.1793755983405 | erot = 2.44975419075934 | epot = -21.9704586607304 | etot = -17.3413288716306 -828000 ekin = 1.90399088418587 | erot = 2.72532994798818 | epot = -21.9585923270583 | etot = -17.3292714948842 -829000 ekin = 2.06478103068883 | erot = 2.96583035402588 | epot = -21.9849402038682 | etot = -16.9543288191535 -830000 ekin = 1.98920675238979 | erot = 2.15331250444996 | epot = -22.0339146439702 | etot = -17.8913953871305 -831000 ekin = 2.33567462674689 | erot = 2.36888807413496 | epot = -22.1271573756461 | etot = -17.4225946747643 -832000 ekin = 2.0119470999192 | erot = 1.94769143293625 | epot = -22.2038482709588 | etot = -18.2442097381034 -833000 ekin = 2.26025933495881 | erot = 2.16012558191463 | epot = -22.2882501045414 | etot = -17.867865187668 -834000 ekin = 2.11529426445865 | erot = 1.52405523315359 | epot = -22.3075608649826 | etot = -18.6682113673703 -835000 ekin = 2.89920750905511 | erot = 2.7380108175103 | epot = -22.3942491248321 | etot = -16.7570307982667 -836000 ekin = 3.33069528982658 | erot = 2.42771267807861 | epot = -22.4321737300744 | etot = -16.6737657621692 -837000 ekin = 2.74831774333782 | erot = 2.31991750378627 | epot = -22.4290234552873 | etot = -17.3607882081632 -838000 ekin = 3.13714871682187 | erot = 3.21601751721778 | epot = -22.4642383906451 | etot = -16.1110721566054 -839000 ekin = 2.73358272751807 | erot = 2.60144488190506 | epot = -22.4062682687368 | etot = -17.0712406593137 -840000 ekin = 2.96121930874636 | erot = 1.42725942278118 | epot = -22.3293755621294 | etot = -17.9408968306019 -841000 ekin = 2.95134811170867 | erot = 2.67666861874609 | epot = -22.2936348151224 | etot = -16.6656180846677 -842000 ekin = 2.15783928636402 | erot = 2.30287195796693 | epot = -22.2978011147172 | etot = -17.8370898703863 -843000 ekin = 2.84565152669617 | erot = 2.05108014775141 | epot = -22.3162908719779 | etot = -17.4195591975303 -844000 ekin = 2.99645803669157 | erot = 1.50433298006521 | epot = -22.3768320579304 | etot = -17.8760410411737 -845000 ekin = 3.20248025697125 | erot = 2.27246140825563 | epot = -22.3985708422076 | etot = -16.9236291769807 -846000 ekin = 3.35773945734322 | erot = 2.54074745551552 | epot = -22.4144833015876 | etot = -16.5159963887289 -847000 ekin = 2.17779203733109 | erot = 2.7381758118846 | epot = -22.3524825149514 | etot = -17.4365146657357 -848000 ekin = 2.51627348417144 | erot = 2.81170686694718 | epot = -22.2066307862469 | etot = -16.8786504351283 -849000 ekin = 1.99679455190556 | erot = 2.56855846773091 | epot = -22.0763062134929 | etot = -17.5109531938564 -850000 ekin = 2.05799123916876 | erot = 1.80888056240784 | epot = -22.0665032506706 | etot = -18.1996314490939 -851000 ekin = 2.08889793767921 | erot = 1.8617218179029 | epot = -22.0629711763889 | etot = -18.1123514208068 -852000 ekin = 1.68990805178902 | erot = 1.42763535981883 | epot = -22.002100112701 | etot = -18.8845567010931 -853000 ekin = 1.99310886654811 | erot = 3.05226969048295 | epot = -22.0306903552278 | etot = -16.9853117981967 -854000 ekin = 2.98378700534986 | erot = 2.23102745240541 | epot = -22.1115820238811 | etot = -16.8967675661258 -855000 ekin = 2.17087415585277 | erot = 2.83781472268789 | epot = -22.1115106395971 | etot = -17.1028217610564 -856000 ekin = 2.42228475387308 | erot = 1.53328604594478 | epot = -22.0841888628209 | etot = -18.128618063003 -857000 ekin = 2.50431566526893 | erot = 2.80498769176515 | epot = -21.9881235267534 | etot = -16.6788201697193 -858000 ekin = 2.17333686672378 | erot = 2.82591115507169 | epot = -21.9093201368614 | etot = -16.910072115066 -859000 ekin = 2.29930070497242 | erot = 2.3241736893906 | epot = -21.8849849636104 | etot = -17.2615105692473 -860000 ekin = 1.99153024057672 | erot = 1.9467463860015 | epot = -21.8998709373217 | etot = -17.9615943107435 -861000 ekin = 2.69177523559624 | erot = 2.23997750036372 | epot = -21.8915522194994 | etot = -16.9597994835394 -862000 ekin = 2.86117050047984 | erot = 2.41530060322762 | epot = -21.876687883023 | etot = -16.6002167793155 -863000 ekin = 2.59841547044275 | erot = 3.3501705008543 | epot = -21.8162649771436 | etot = -15.8676790058466 -864000 ekin = 2.92496272611018 | erot = 2.30350236144452 | epot = -21.7820358973268 | etot = -16.5535708097721 -865000 ekin = 1.94718216128952 | erot = 2.16572180916631 | epot = -21.7000823492195 | etot = -17.5871783787637 -866000 ekin = 1.99006127871689 | erot = 1.65011901234954 | epot = -21.6190182409268 | etot = -17.9788379498603 -867000 ekin = 1.76250718110787 | erot = 3.37958608370305 | epot = -21.5401486584561 | etot = -16.3980553936452 -868000 ekin = 1.845623450314 | erot = 2.78812196028612 | epot = -21.5771917352235 | etot = -16.9434463246233 -869000 ekin = 2.39300849969204 | erot = 2.38301618173174 | epot = -21.6710790825578 | etot = -16.8950544011341 -870000 ekin = 1.91899243212541 | erot = 3.2222244071739 | epot = -21.6734733803871 | etot = -16.5322565410878 -871000 ekin = 3.10255827845531 | erot = 2.95454268850896 | epot = -21.5913249106744 | etot = -15.5342239437101 -872000 ekin = 2.94582883077842 | erot = 1.38261935263093 | epot = -21.4597055547832 | etot = -17.1312573713739 -873000 ekin = 2.72830997927424 | erot = 2.23223699637274 | epot = -21.3657566950046 | etot = -16.4052097193576 -874000 ekin = 2.41464704842015 | erot = 2.10351476791495 | epot = -21.2635161734954 | etot = -16.7453543571603 -875000 ekin = 2.99468455803482 | erot = 2.72761242382526 | epot = -21.2488881289381 | etot = -15.526591147078 -876000 ekin = 2.13382009818493 | erot = 2.23152059294678 | epot = -21.2388603913311 | etot = -16.8735197001994 -877000 ekin = 1.839391763993 | erot = 1.60727997722601 | epot = -21.2015948102408 | etot = -17.7549230690218 -878000 ekin = 2.01267175782179 | erot = 2.73109796378377 | epot = -21.2125253160263 | etot = -16.4687555944207 -879000 ekin = 1.42911941081343 | erot = 2.17371661448624 | epot = -21.1345316334464 | etot = -17.5316956081467 -880000 ekin = 2.10605339224632 | erot = 2.58847517789128 | epot = -21.0787246891645 | etot = -16.3841961190269 -881000 ekin = 1.54924791070118 | erot = 2.0068513915418 | epot = -21.1356465207066 | etot = -17.5795472184636 -882000 ekin = 2.19964315713499 | erot = 2.65509097106008 | epot = -21.2389026935677 | etot = -16.3841685653726 -883000 ekin = 2.20850404171077 | erot = 2.22833605977578 | epot = -21.3067394383395 | etot = -16.8698993368529 -884000 ekin = 2.76978562647275 | erot = 2.10395845939756 | epot = -21.3429618615585 | etot = -16.4692177756882 -885000 ekin = 1.93339807672781 | erot = 1.77156241344967 | epot = -21.3858074096933 | etot = -17.6808469195158 -886000 ekin = 2.00408769971894 | erot = 3.10736267931441 | epot = -21.3935346347812 | etot = -16.2820842557478 -887000 ekin = 1.96987943750801 | erot = 2.82035886899743 | epot = -21.3967073105592 | etot = -16.6064690040538 -888000 ekin = 1.91464371566411 | erot = 2.33371232948867 | epot = -21.4767119016419 | etot = -17.2283558564891 -889000 ekin = 1.88227414130202 | erot = 2.45915914930409 | epot = -21.5790392436829 | etot = -17.2376059530768 -890000 ekin = 1.84515176532447 | erot = 2.24992378831494 | epot = -21.6747594004542 | etot = -17.5796838468148 -891000 ekin = 2.6016566869706 | erot = 2.34500453305754 | epot = -21.8016735536793 | etot = -16.8550123336512 -892000 ekin = 2.7128775188686 | erot = 2.69544224573133 | epot = -21.9063749565584 | etot = -16.4980551919585 -893000 ekin = 2.17862714611329 | erot = 2.98452123742224 | epot = -21.9155556335137 | etot = -16.7524072499782 -894000 ekin = 2.52079948361477 | erot = 2.46355933674926 | epot = -21.915110079455 | etot = -16.930751259091 -895000 ekin = 2.53566097944338 | erot = 2.45130454442941 | epot = -21.9477860878339 | etot = -16.9608205639611 -896000 ekin = 1.84455393639214 | erot = 2.77499090684944 | epot = -21.9167554809878 | etot = -17.2972106377462 -897000 ekin = 2.38519326880695 | erot = 2.01980287317302 | epot = -21.8644918203992 | etot = -17.4594956784193 -898000 ekin = 2.14354914407572 | erot = 1.89196669459414 | epot = -21.7953104274974 | etot = -17.7597945888275 -899000 ekin = 2.65485657727374 | erot = 2.32374560038192 | epot = -21.6964754705568 | etot = -16.7178732929012 -900000 ekin = 2.1437154528087 | erot = 2.28119066740276 | epot = -21.6934954112434 | etot = -17.268589291032 -901000 ekin = 1.93965814946881 | erot = 1.81495571440911 | epot = -21.7369092433376 | etot = -17.9822953794597 -902000 ekin = 2.60993957981555 | erot = 2.50321386623392 | epot = -21.6842517568354 | etot = -16.5710983107859 -903000 ekin = 1.87484955546756 | erot = 2.17008893987963 | epot = -21.6383913984978 | etot = -17.5934529031506 -904000 ekin = 1.87454064845764 | erot = 2.32484081519397 | epot = -21.5866637125315 | etot = -17.3872822488799 -905000 ekin = 2.31407473814843 | erot = 2.1509486854239 | epot = -21.5154415841816 | etot = -17.0504181606093 -906000 ekin = 2.49583383758853 | erot = 2.25091096848465 | epot = -21.5170853902294 | etot = -16.7703405841563 -907000 ekin = 4.19798796104344 | erot = 2.50305323228071 | epot = -21.5976736513859 | etot = -14.8966324580618 -908000 ekin = 3.26730891548756 | erot = 2.11222217905481 | epot = -21.7526644402476 | etot = -16.3731333457052 -909000 ekin = 2.64106561110374 | erot = 1.92197432194202 | epot = -21.8748043207924 | etot = -17.3117643877466 -910000 ekin = 2.61805562731904 | erot = 2.90737422678701 | epot = -21.9709470207745 | etot = -16.4455171666684 -911000 ekin = 2.62012718860141 | erot = 4.35318528241846 | epot = -22.0282478750366 | etot = -15.0549354040167 -912000 ekin = 3.07628909273118 | erot = 3.69371809788395 | epot = -22.0511180009901 | etot = -15.281110810375 -913000 ekin = 2.82956898268831 | erot = 2.17078429141199 | epot = -22.0149543706266 | etot = -17.0146010965263 -914000 ekin = 2.16386655780066 | erot = 1.22303673036133 | epot = -21.9243495493209 | etot = -18.5374462611589 -915000 ekin = 1.59447095066509 | erot = 2.95966391292002 | epot = -21.8264580452026 | etot = -17.2723231816175 -916000 ekin = 2.58365539107523 | erot = 3.75147270955031 | epot = -21.8922962938608 | etot = -15.5571681932352 -917000 ekin = 3.01643029206974 | erot = 2.88035639021002 | epot = -21.9150526568514 | etot = -16.0182659745717 -918000 ekin = 2.89929776900147 | erot = 2.64137394041292 | epot = -21.9078998623094 | etot = -16.367228152895 -919000 ekin = 3.20476671865013 | erot = 2.76036957969156 | epot = -21.8878055443404 | etot = -15.9226692459988 -920000 ekin = 2.28949350558684 | erot = 2.38558870046818 | epot = -21.8659406759968 | etot = -17.1908584699418 -921000 ekin = 2.39158312157105 | erot = 2.44959700788173 | epot = -21.8638974869224 | etot = -17.0227173574697 -922000 ekin = 2.30678787768012 | erot = 2.42145678067296 | epot = -21.8218369909645 | etot = -17.0935923326115 -923000 ekin = 2.49697778842282 | erot = 2.66565493744117 | epot = -21.8078634464733 | etot = -16.6452307206093 -924000 ekin = 1.55676047489502 | erot = 2.97115254541004 | epot = -21.7829722234117 | etot = -17.2550592031067 -925000 ekin = 1.86603413909289 | erot = 1.96274861601778 | epot = -21.7288604040749 | etot = -17.9000776489642 -926000 ekin = 1.36993364395821 | erot = 2.11749584641398 | epot = -21.7083442855148 | etot = -18.2209147951426 -927000 ekin = 2.55718977538496 | erot = 2.0810909504888 | epot = -21.7242353526193 | etot = -17.0859546267455 -928000 ekin = 2.0974272910786 | erot = 2.73922911267238 | epot = -21.7673808868819 | etot = -16.9307244831309 -929000 ekin = 1.85550591174834 | erot = 1.84990976935038 | epot = -21.8639426090857 | etot = -18.158526927987 -930000 ekin = 1.99594723517185 | erot = 2.09151231016389 | epot = -21.8461015073053 | etot = -17.7586419619695 -931000 ekin = 2.45331651079282 | erot = 1.86703658018613 | epot = -21.7382799817762 | etot = -17.4179268907972 -932000 ekin = 2.76909250526758 | erot = 2.34990175754268 | epot = -21.7639792890093 | etot = -16.6449850261991 -933000 ekin = 3.0474736633548 | erot = 2.52740756503519 | epot = -21.6783727845496 | etot = -16.1034915561596 -934000 ekin = 2.93463275640818 | erot = 2.48893095891024 | epot = -21.5784996926914 | etot = -16.154935977373 -935000 ekin = 2.77799347567548 | erot = 2.13929358412249 | epot = -21.5334239467005 | etot = -16.6161368869026 -936000 ekin = 2.96529953690397 | erot = 2.07095365726716 | epot = -21.5249249864244 | etot = -16.4886717922532 -937000 ekin = 3.04850537701749 | erot = 2.32432162998051 | epot = -21.4386642161072 | etot = -16.0658372091092 -938000 ekin = 2.99262628505359 | erot = 2.35224559307843 | epot = -21.3457080466207 | etot = -16.0008361684887 -939000 ekin = 2.61238181353702 | erot = 2.26780356837291 | epot = -21.3079422537804 | etot = -16.4277568718705 -940000 ekin = 2.65930112044941 | erot = 2.75497479722395 | epot = -21.2170493356503 | etot = -15.802773417977 -941000 ekin = 2.27574261339217 | erot = 2.61419196501688 | epot = -21.1297657597673 | etot = -16.2398311813582 -942000 ekin = 1.89172011891054 | erot = 2.82029488513786 | epot = -21.0410099256113 | etot = -16.3289949215629 -943000 ekin = 2.47643464476757 | erot = 2.34737109151876 | epot = -21.0466687727979 | etot = -16.2228630365116 -944000 ekin = 2.13883995897326 | erot = 1.92577316206138 | epot = -21.0114219746513 | etot = -16.9468088536167 -945000 ekin = 2.57768697869113 | erot = 2.2147013612407 | epot = -21.0634624131725 | etot = -16.2710740732407 -946000 ekin = 2.36420709243625 | erot = 2.89647330776423 | epot = -21.088814693033 | etot = -15.8281342928325 -947000 ekin = 2.07104171538468 | erot = 1.86575631327234 | epot = -21.1004860950452 | etot = -17.1636880663882 -948000 ekin = 1.85532958802996 | erot = 1.3695283408655 | epot = -21.1364231315616 | etot = -17.9115652026661 -949000 ekin = 1.76206591178366 | erot = 2.3173732855863 | epot = -21.1463744779337 | etot = -17.0669352805638 -950000 ekin = 1.72021033353108 | erot = 2.24191394295308 | epot = -21.1376324866856 | etot = -17.1755082102014 -951000 ekin = 1.96140007830504 | erot = 2.32248863487759 | epot = -21.1955927656813 | etot = -16.9117040524987 -952000 ekin = 2.93256201500608 | erot = 2.74550490827502 | epot = -21.2347810245411 | etot = -15.55671410126 -953000 ekin = 2.95031285986317 | erot = 2.39822873263993 | epot = -21.2526091831331 | etot = -15.90406759063 -954000 ekin = 3.09579074538114 | erot = 1.98159252445736 | epot = -21.1641538136742 | etot = -16.0867705438357 -955000 ekin = 3.59360323486037 | erot = 2.06789679071822 | epot = -21.0522880782498 | etot = -15.3907880526712 -956000 ekin = 2.97416074498496 | erot = 3.66953591785752 | epot = -20.9097603766373 | etot = -14.2660637137949 -957000 ekin = 3.03140562067951 | erot = 2.66078083760708 | epot = -20.7419058677841 | etot = -15.0497194094975 -958000 ekin = 2.68913434704071 | erot = 2.94057112873836 | epot = -20.5488384129042 | etot = -14.9191329371251 -959000 ekin = 1.93264217407773 | erot = 2.45198406257093 | epot = -20.468781161493 | etot = -16.0841549248444 -960000 ekin = 1.49632279167951 | erot = 3.13346348599985 | epot = -20.4844974178569 | etot = -15.8547111401775 -961000 ekin = 1.96353429663481 | erot = 2.07553358516995 | epot = -20.4805590123498 | etot = -16.441491130545 -962000 ekin = 2.02830196392006 | erot = 1.88908496389352 | epot = -20.5374211599972 | etot = -16.6200342321836 -963000 ekin = 1.80829526034561 | erot = 2.46258345726263 | epot = -20.5841835730968 | etot = -16.3133048554886 -964000 ekin = 2.79449124937197 | erot = 2.42527551362849 | epot = -20.6238805444481 | etot = -15.4041137814476 -965000 ekin = 2.53493670506136 | erot = 2.27804362684504 | epot = -20.6549300812152 | etot = -15.8419497493088 -966000 ekin = 2.0920817650402 | erot = 2.27478990703182 | epot = -20.7044739042411 | etot = -16.3376022321691 -967000 ekin = 1.55562260797661 | erot = 3.55543363172459 | epot = -20.739375276301 | etot = -15.6283190365998 -968000 ekin = 1.93439891222236 | erot = 2.37295903815892 | epot = -20.7189229543385 | etot = -16.4115650039573 -969000 ekin = 2.16199728898304 | erot = 2.46012052524939 | epot = -20.6747113173024 | etot = -16.05259350307 -970000 ekin = 1.84926216722517 | erot = 2.96951777569265 | epot = -20.6011599981509 | etot = -15.7823800552331 -971000 ekin = 1.93656411083027 | erot = 3.08724923997924 | epot = -20.5835250734812 | etot = -15.5597117226717 -972000 ekin = 1.90452783927712 | erot = 2.58230766783158 | epot = -20.578290598021 | etot = -16.0914550909123 -973000 ekin = 2.1922712122506 | erot = 2.92686386394502 | epot = -20.5868173702649 | etot = -15.4676822940693 -974000 ekin = 2.53094641465528 | erot = 2.69271305556796 | epot = -20.5382547781502 | etot = -15.314595307927 -975000 ekin = 3.41187201669924 | erot = 2.32917219553093 | epot = -20.5109803919918 | etot = -14.7699361797616 -976000 ekin = 2.88156114272554 | erot = 3.10474521611247 | epot = -20.5158119249461 | etot = -14.5295055661081 -977000 ekin = 2.73962881168093 | erot = 2.50884169958545 | epot = -20.4964590298 | etot = -15.2479885185336 -978000 ekin = 1.79682802545478 | erot = 2.06924041504343 | epot = -20.4730821934977 | etot = -16.6070137529995 -979000 ekin = 1.86521389998383 | erot = 2.22151626929009 | epot = -20.4069392895634 | etot = -16.3202091202895 -980000 ekin = 1.92383169177415 | erot = 1.56425965548878 | epot = -20.3533353734708 | etot = -16.8652440262079 -981000 ekin = 1.5511019928294 | erot = 2.05381225133935 | epot = -20.3970890782076 | etot = -16.7921748340389 -982000 ekin = 1.85559395816059 | erot = 1.96991369841494 | epot = -20.499354149896 | etot = -16.6738464933205 -983000 ekin = 2.75061857015335 | erot = 1.7944840218308 | epot = -20.5241519929378 | etot = -15.9790494009537 -984000 ekin = 3.65069712553538 | erot = 2.64237329124736 | epot = -20.6374699142712 | etot = -14.3443994974885 -985000 ekin = 2.95637321931061 | erot = 2.18846412126772 | epot = -20.8122975273334 | etot = -15.6674601867551 -986000 ekin = 2.87072902054599 | erot = 2.18810434250118 | epot = -20.9390290724606 | etot = -15.8801957094134 -987000 ekin = 3.37463328642758 | erot = 2.53713666674669 | epot = -21.0098323012659 | etot = -15.0980623480916 -988000 ekin = 3.45107854450337 | erot = 3.23625536313168 | epot = -21.0554260480417 | etot = -14.3680921404067 -989000 ekin = 2.83591404363755 | erot = 2.20564156324815 | epot = -21.19499265416 | etot = -16.1534370472743 -990000 ekin = 2.79864389348437 | erot = 1.8317842666354 | epot = -21.1880268304373 | etot = -16.5575986703175 -991000 ekin = 3.14781925181036 | erot = 3.20782471808911 | epot = -21.1115234865128 | etot = -14.7558795166133 -992000 ekin = 3.30033725309946 | erot = 2.62749912694386 | epot = -21.0030296251662 | etot = -15.0751932451229 -993000 ekin = 3.07374297249948 | erot = 2.22697230616356 | epot = -20.9385586572609 | etot = -15.6378433785979 -994000 ekin = 3.21461776403449 | erot = 2.80599707993707 | epot = -20.8790524582442 | etot = -14.8584376142726 -995000 ekin = 3.25071478747345 | erot = 1.73415439498321 | epot = -20.8037804714002 | etot = -15.8189112889435 -996000 ekin = 3.07999632962569 | erot = 3.18107550500823 | epot = -20.7805295335828 | etot = -14.5194576989488 -997000 ekin = 2.97118118001025 | erot = 3.14046656474894 | epot = -20.7334885248755 | etot = -14.6218407801163 -998000 ekin = 3.09169861594907 | erot = 1.99060706981745 | epot = -20.6553134096535 | etot = -15.573007723887 -999000 ekin = 2.07498130576584 | erot = 2.75045972766921 | epot = -20.616091526295 | etot = -15.7906504928599 -1000000 ekin = 2.07851119592057 | erot = 2.11869313853035 | epot = -20.4539417072875 | etot = -16.2567373728365 - 1000000 0.092378275 -1.3359709 0.057599499 -1.1484644 2.8477973e-05 -Loop time of 36.5086 on 1 procs for 1000000 steps with 16 atoms - -Performance: 23665.686 tau/day, 27390.840 timesteps/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 | 26.481 | 26.481 | 26.481 | 0.0 | 72.53 -Bond | 0.7951 | 0.7951 | 0.7951 | 0.0 | 2.18 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.16717 | 0.16717 | 0.16717 | 0.0 | 0.46 -Output | 1.1e-05 | 1.1e-05 | 1.1e-05 | 0.0 | 0.00 -Modify | 8.7926 | 8.7926 | 8.7926 | 0.0 | 24.08 -Other | | 0.273 | | | 0.75 - -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: 102 ave 102 max 102 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 102 -Ave neighs/atom = 6.375 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:36 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.07Aug19.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.07Aug19.duplex2.g++.4 deleted file mode 100644 index 730853a0da..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.07Aug19.duplex2.g++.4 +++ /dev/null @@ -1,1168 +0,0 @@ -LAMMPS (7 Aug 2019) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - special bonds CPU = 0.000184 secs - read_data CPU = 0.003429 secs - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 1000000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.956 - ghost atom cutoff = 1.956 - binsize = 0.978, bins = 41 41 41 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff 1.956 is shorter than a bond length based estimate of 2.12875. This may lead to errors. (../comm.cpp:685) -Per MPI rank memory allocation (min/avg/max) = 7.455 | 7.637 | 7.819 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 -1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292 -2000 ekin = 2.15911766687235 | erot = 2.16031365874706 | epot = -24.4723177103698 | etot = -20.1528863847504 -3000 ekin = 3.26561948796015 | erot = 2.75651822936605 | epot = -24.412573068346 | etot = -18.3904353510198 -4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038505 -5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979 -6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421 -7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883 -8000 ekin = 2.51333548501169 | erot = 2.34649854571052 | epot = -24.0812769481836 | etot = -19.2214429174614 -9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514 -10000 ekin = 2.36632635249862 | erot = 1.79592471761529 | epot = -23.9002627850602 | etot = -19.7380117149463 -11000 ekin = 2.03296432220126 | erot = 1.687070009478 | epot = -23.8527188138995 | etot = -20.1326844822202 -12000 ekin = 2.65352743446956 | erot = 2.50226345616878 | epot = -23.8480805937578 | etot = -18.6922897031194 -13000 ekin = 1.89067421214403 | erot = 2.35043092595414 | epot = -23.7714712440931 | etot = -19.5303661059949 -14000 ekin = 1.90680463918722 | erot = 2.12745987027399 | epot = -23.7545354032947 | etot = -19.7202708938335 -15000 ekin = 2.40428667481004 | erot = 2.06172433796653 | epot = -23.6726347642127 | etot = -19.2066237514361 -16000 ekin = 2.7510166356243 | erot = 1.18896277635344 | epot = -23.5745121257654 | etot = -19.6345327137876 -17000 ekin = 2.44090826892662 | erot = 2.38166706806441 | epot = -23.5888433865641 | etot = -18.766268049573 -18000 ekin = 2.16977970545217 | erot = 2.46915729098831 | epot = -23.6023194416344 | etot = -18.9633824451939 -19000 ekin = 2.19378610033861 | erot = 2.45183819484609 | epot = -23.5449084745393 | etot = -18.8992841793546 -20000 ekin = 2.07734013817241 | erot = 1.81448496219961 | epot = -23.5782673056893 | etot = -19.6864422053173 -21000 ekin = 2.27781532351243 | erot = 2.76369118136086 | epot = -23.5986545956161 | etot = -18.5571480907428 -22000 ekin = 2.69375785791379 | erot = 1.86436952967315 | epot = -23.5521083325077 | etot = -18.9939809449207 -23000 ekin = 1.99952884103097 | erot = 2.28032953163857 | epot = -23.4448504933921 | etot = -19.1649921207226 -24000 ekin = 2.19993258930349 | erot = 2.97916455146848 | epot = -23.365299008021 | etot = -18.1862018672491 -25000 ekin = 2.28089469652686 | erot = 2.97627567077201 | epot = -23.2873526827526 | etot = -18.0301823154537 -26000 ekin = 1.99390998801617 | erot = 2.79250495479074 | epot = -23.1859723519608 | etot = -18.3995574091539 -27000 ekin = 2.00992865272585 | erot = 2.66533768693446 | epot = -23.0781687640813 | etot = -18.402902424421 -28000 ekin = 2.00322172723407 | erot = 2.36418499091004 | epot = -23.0032647032354 | etot = -18.6358579850913 -29000 ekin = 2.52361436071784 | erot = 2.06140753694879 | epot = -22.9685706338047 | etot = -18.383548736138 -30000 ekin = 1.94969919616482 | erot = 2.13601590002587 | epot = -22.8657664932105 | etot = -18.7800513970198 -31000 ekin = 1.81286761012387 | erot = 2.31717861791922 | epot = -22.8372197907213 | etot = -18.7071735626782 -32000 ekin = 1.88389491638451 | erot = 2.00512246825909 | epot = -22.9321024454487 | etot = -19.0430850608051 -33000 ekin = 1.78524470387102 | erot = 1.83154598239148 | epot = -22.9538943248059 | etot = -19.3371036385434 -34000 ekin = 2.28023843988047 | erot = 3.11357086039974 | epot = -23.0617618407572 | etot = -17.667952540477 -35000 ekin = 2.88795920533174 | erot = 1.81662227096289 | epot = -23.1342233361349 | etot = -18.4296418598403 -36000 ekin = 2.40018487148211 | erot = 2.59182059399979 | epot = -23.2153198761915 | etot = -18.2233144107096 -37000 ekin = 2.22699211630433 | erot = 1.73889017332475 | epot = -23.2291614908027 | etot = -19.2632792011737 -38000 ekin = 2.13593461964592 | erot = 3.07590136326315 | epot = -23.1607724763685 | etot = -17.9489364934594 -39000 ekin = 2.08839393640823 | erot = 2.80471150509566 | epot = -23.1352878747759 | etot = -18.242182433272 -40000 ekin = 2.94982054413846 | erot = 2.19484102372241 | epot = -23.1842229043853 | etot = -18.0395613365244 -41000 ekin = 2.47855373480179 | erot = 3.46795094832272 | epot = -23.1698888629099 | etot = -17.2233841797854 -42000 ekin = 2.57225931171306 | erot = 3.11160980977123 | epot = -23.0914425999525 | etot = -17.4075734784682 -43000 ekin = 2.16695829201326 | erot = 2.67063324875935 | epot = -22.9841690345739 | etot = -18.1465774938013 -44000 ekin = 2.3251045436594 | erot = 3.31069456451415 | epot = -22.9099977707014 | etot = -17.2741986625279 -45000 ekin = 1.8593572517472 | erot = 3.48256913429864 | epot = -22.7853293556222 | etot = -17.4434029695763 -46000 ekin = 2.59906260222481 | erot = 2.2320785378511 | epot = -22.67184319375 | etot = -17.8407020536741 -47000 ekin = 1.90419350976819 | erot = 3.39352467596445 | epot = -22.5624536061979 | etot = -17.2647354204652 -48000 ekin = 2.46191536162942 | erot = 2.50024189038397 | epot = -22.5888330081063 | etot = -17.6266757560929 -49000 ekin = 3.18008619674969 | erot = 2.18329398142911 | epot = -22.6110647388652 | etot = -17.2476845606864 -50000 ekin = 2.92380640638812 | erot = 1.5483538313346 | epot = -22.6682279672282 | etot = -18.1960677295054 -51000 ekin = 2.8672950322524 | erot = 2.67529217516736 | epot = -22.6748886664557 | etot = -17.132301459036 -52000 ekin = 2.30283827457733 | erot = 1.82645474029551 | epot = -22.6607030819086 | etot = -18.5314100670358 -53000 ekin = 3.18697616339314 | erot = 1.6721126504968 | epot = -22.7158951183044 | etot = -17.8568063044145 -54000 ekin = 2.63274995193147 | erot = 1.96664130685842 | epot = -22.7877787224364 | etot = -18.1883874636465 -55000 ekin = 3.18311630681889 | erot = 2.85127254864952 | epot = -22.8390589862477 | etot = -16.8046701307793 -56000 ekin = 2.55275960671528 | erot = 3.05720384772626 | epot = -22.8187750450683 | etot = -17.2088115906267 -57000 ekin = 2.43682051944964 | erot = 3.45782031837858 | epot = -22.7770565571277 | etot = -16.8824157192995 -58000 ekin = 1.93888380963701 | erot = 2.51321017005837 | epot = -22.7135987564736 | etot = -18.2615047767782 -59000 ekin = 2.5584899615086 | erot = 3.52166542523796 | epot = -22.6623202639297 | etot = -16.5821648771831 -60000 ekin = 2.80661395039301 | erot = 2.89055248290058 | epot = -22.5801959967487 | etot = -16.8830295634551 -61000 ekin = 2.68598657973729 | erot = 2.54741083070049 | epot = -22.4806361765055 | etot = -17.2472387660677 -62000 ekin = 2.74493324548126 | erot = 2.23648307303268 | epot = -22.4129547813458 | etot = -17.4315384628319 -63000 ekin = 2.65627195091607 | erot = 2.46107949280746 | epot = -22.3986334001314 | etot = -17.2812819564079 -64000 ekin = 2.12379240032878 | erot = 2.79203441675509 | epot = -22.3495990435982 | etot = -17.4337722265143 -65000 ekin = 1.86782238979936 | erot = 2.70277079938777 | epot = -22.3710220966341 | etot = -17.8004289074469 -66000 ekin = 2.74983103317414 | erot = 1.93532287297332 | epot = -22.3642892005434 | etot = -17.679135294396 -67000 ekin = 2.51092055125345 | erot = 2.46618624666166 | epot = -22.3997780561407 | etot = -17.4226712582256 -68000 ekin = 2.95469759114171 | erot = 1.97026833535318 | epot = -22.465077041847 | etot = -17.5401111153521 -69000 ekin = 2.60179538487172 | erot = 2.27022574694886 | epot = -22.4013876082185 | etot = -17.529366476398 -70000 ekin = 2.38624525335422 | erot = 2.82124637267727 | epot = -22.3329612644328 | etot = -17.1254696384013 -71000 ekin = 2.6264191985346 | erot = 2.8933242992384 | epot = -22.3324946257813 | etot = -16.8127511280083 -72000 ekin = 2.93199679301318 | erot = 2.83600213853039 | epot = -22.4418753486332 | etot = -16.6738764170896 -73000 ekin = 2.20521324648382 | erot = 3.05063841714452 | epot = -22.5078076718832 | etot = -17.2519560082549 -74000 ekin = 2.16594519672766 | erot = 2.82993872672919 | epot = -22.5187768617569 | etot = -17.5228929383001 -75000 ekin = 1.52753824412461 | erot = 1.91758574309004 | epot = -22.6434864113427 | etot = -19.198362424128 -76000 ekin = 1.89477517532867 | erot = 2.83145375092216 | epot = -22.7507099037207 | etot = -18.0244809774698 -77000 ekin = 2.84722966394523 | erot = 3.20523918524772 | epot = -22.8263123696514 | etot = -16.7738435204584 -78000 ekin = 2.44900478430451 | erot = 2.80964787966681 | epot = -22.811923730311 | etot = -17.5532710663397 -79000 ekin = 2.16549328835507 | erot = 1.67531288307153 | epot = -22.8278994273521 | etot = -18.9870932559255 -80000 ekin = 2.38929173610466 | erot = 2.5835599737549 | epot = -22.7453472674482 | etot = -17.7724955575887 -81000 ekin = 2.74182188149 | erot = 1.92580771183152 | epot = -22.6872721828912 | etot = -18.0196425895697 -82000 ekin = 1.90254633515813 | erot = 1.70958501101744 | epot = -22.5904815431895 | etot = -18.9783501970139 -83000 ekin = 1.63862423461032 | erot = 1.87668722448406 | epot = -22.5030898166236 | etot = -18.9877783575292 -84000 ekin = 1.65768128899531 | erot = 2.10186039233844 | epot = -22.4199436013011 | etot = -18.6604019199674 -85000 ekin = 2.40787065796921 | erot = 2.04965431830703 | epot = -22.3401854879212 | etot = -17.882660511645 -86000 ekin = 2.51073542405177 | erot = 1.79768841940749 | epot = -22.3948638623201 | etot = -18.0864400188608 -87000 ekin = 2.13729284484532 | erot = 1.97886338867606 | epot = -22.4457225556766 | etot = -18.3295663221553 -88000 ekin = 1.7511616822056 | erot = 2.36434608342923 | epot = -22.4232555875235 | etot = -18.3077478218887 -89000 ekin = 1.85498863251071 | erot = 3.29466014836524 | epot = -22.4615925106509 | etot = -17.3119437297749 -90000 ekin = 2.22730928223451 | erot = 2.36761183779185 | epot = -22.5498488806969 | etot = -17.9549277606706 -91000 ekin = 2.40026068010467 | erot = 3.13124542611032 | epot = -22.5445138059197 | etot = -17.0130076997047 -92000 ekin = 2.69184894487886 | erot = 3.01111638487596 | epot = -22.5488335054242 | etot = -16.8458681756694 -93000 ekin = 3.04452081584098 | erot = 3.02893158250343 | epot = -22.4857514998612 | etot = -16.4122991015168 -94000 ekin = 3.21054020599498 | erot = 1.87554208928456 | epot = -22.58235617796 | etot = -17.4962738826805 -95000 ekin = 3.49164555041805 | erot = 2.891072597541 | epot = -22.651746211573 | etot = -16.269028063614 -96000 ekin = 2.89611459837769 | erot = 2.3840369162805 | epot = -22.6376886129393 | etot = -17.3575370982811 -97000 ekin = 1.94001816357314 | erot = 2.09603205774619 | epot = -22.6212143095229 | etot = -18.5851640882036 -98000 ekin = 2.21812472183551 | erot = 3.66512951907027 | epot = -22.540020786367 | etot = -16.6567665454612 -99000 ekin = 1.96304801418099 | erot = 2.78092002528642 | epot = -22.4500077741119 | etot = -17.7060397346445 -100000 ekin = 1.78146596589238 | erot = 2.66087063973067 | epot = -22.380628502186 | etot = -17.9382918965629 -101000 ekin = 2.13576431486591 | erot = 2.39189697670581 | epot = -22.3671198416411 | etot = -17.8394585500694 -102000 ekin = 1.54265458925823 | erot = 2.31301627489862 | epot = -22.3596033820569 | etot = -18.5039325179 -103000 ekin = 1.6493299781162 | erot = 2.8270014677761 | epot = -22.4044472055819 | etot = -17.9281157596896 -104000 ekin = 1.88425130865015 | erot = 3.36695629589131 | epot = -22.4614117565727 | etot = -17.2102041520312 -105000 ekin = 2.0873628063424 | erot = 1.99902589912496 | epot = -22.4857870795246 | etot = -18.3993983740573 -106000 ekin = 2.85192200005482 | erot = 1.96124421177816 | epot = -22.4885148263279 | etot = -17.6753486144949 -107000 ekin = 2.27699301124082 | erot = 1.54572940373457 | epot = -22.4328687856414 | etot = -18.610146370666 -108000 ekin = 2.43341212242249 | erot = 1.71014523953267 | epot = -22.4750159709764 | etot = -18.3314586090212 -109000 ekin = 2.3240302459673 | erot = 2.92730273400666 | epot = -22.454444740465 | etot = -17.203111760491 -110000 ekin = 2.75939007795593 | erot = 2.37261248457831 | epot = -22.4066316113364 | etot = -17.2746290488021 -111000 ekin = 2.30202775259985 | erot = 2.09098171366695 | epot = -22.340628179725 | etot = -17.9476187134582 -112000 ekin = 2.89672803093986 | erot = 1.84536318388285 | epot = -22.189229344937 | etot = -17.4471381301143 -113000 ekin = 2.80286812020301 | erot = 1.68317583122193 | epot = -22.1739192926258 | etot = -17.6878753412008 -114000 ekin = 3.41134331362354 | erot = 2.66279011393035 | epot = -22.2993892060878 | etot = -16.225255778534 -115000 ekin = 3.04096848543599 | erot = 1.72164164793761 | epot = -22.3101669297006 | etot = -17.547556796327 -116000 ekin = 3.18249263106367 | erot = 3.2187278057963 | epot = -22.376612031037 | etot = -15.975391594177 -117000 ekin = 3.04033644338919 | erot = 2.41632774149289 | epot = -22.3406101341932 | etot = -16.8839459493112 -118000 ekin = 3.22976632794611 | erot = 1.46870208555872 | epot = -22.262910646297 | etot = -17.5644422327922 -119000 ekin = 2.35815331598994 | erot = 3.0746467591689 | epot = -22.21629705762 | etot = -16.7834969824611 -120000 ekin = 1.93901604028919 | erot = 2.21087803685819 | epot = -22.1596747789505 | etot = -18.0097807018031 -121000 ekin = 1.9479198834689 | erot = 3.06697908719323 | epot = -22.1473490758083 | etot = -17.1324501051462 -122000 ekin = 1.69642311218451 | erot = 1.71065948591523 | epot = -22.235021693017 | etot = -18.8279390949172 -123000 ekin = 1.74537927001903 | erot = 2.31042772730644 | epot = -22.3250546948603 | etot = -18.2692476975348 -124000 ekin = 2.74229806685693 | erot = 1.94346011848798 | epot = -22.3376426377462 | etot = -17.6518844524013 -125000 ekin = 2.7762803161376 | erot = 1.95737420539166 | epot = -22.3561899601979 | etot = -17.6225354386687 -126000 ekin = 2.05898577806786 | erot = 1.47493157618748 | epot = -22.3918669376121 | etot = -18.8579495833568 -127000 ekin = 1.88620727578863 | erot = 1.58698481884328 | epot = -22.3753405588623 | etot = -18.9021484642304 -128000 ekin = 1.65027256647601 | erot = 1.87589048163674 | epot = -22.3576574967822 | etot = -18.8314944486694 -129000 ekin = 2.51771860981078 | erot = 2.38745668871878 | epot = -22.3622404512641 | etot = -17.4570651527345 -130000 ekin = 1.60778116741171 | erot = 2.81983062254804 | epot = -22.3043401463427 | etot = -17.8767283563829 -131000 ekin = 2.27966529707091 | erot = 2.29465997580787 | epot = -22.1860056729234 | etot = -17.6116804000446 -132000 ekin = 2.94605151024306 | erot = 2.34727265039698 | epot = -22.1004107829513 | etot = -16.8070866223112 -133000 ekin = 2.00184520718143 | erot = 2.13597622566091 | epot = -22.0860804435183 | etot = -17.948259010676 -134000 ekin = 1.54536260297594 | erot = 2.86019181856985 | epot = -22.0324797134652 | etot = -17.6269252919194 -135000 ekin = 1.7899169229158 | erot = 2.40585579784187 | epot = -22.0564792277569 | etot = -17.8607065069993 -136000 ekin = 1.63315069688348 | erot = 2.13968964990471 | epot = -22.0645410751456 | etot = -18.2917007283574 -137000 ekin = 2.36475220491125 | erot = 1.9307510547685 | epot = -22.101884847306 | etot = -17.8063815876263 -138000 ekin = 2.9554682114977 | erot = 1.58329215843879 | epot = -22.1589207193491 | etot = -17.6201603494126 -139000 ekin = 3.18559985564368 | erot = 2.24978247982886 | epot = -22.2766713145626 | etot = -16.84128897909 -140000 ekin = 2.25331500051846 | erot = 3.04264261269698 | epot = -22.4413209794808 | etot = -17.1453633662654 -141000 ekin = 1.8939664036255 | erot = 3.12730191483889 | epot = -22.6943708703896 | etot = -17.6731025519252 -142000 ekin = 2.48698722341786 | erot = 2.50204475841096 | epot = -22.8022645411413 | etot = -17.8132325593125 -143000 ekin = 2.39031114354902 | erot = 2.72027514737476 | epot = -22.7789363640122 | etot = -17.6683500730884 -144000 ekin = 1.93009742932804 | erot = 2.68112648713777 | epot = -22.6600942975093 | etot = -18.0488703810435 -145000 ekin = 1.81543048110687 | erot = 1.73927524532866 | epot = -22.6290694904769 | etot = -19.0743637640414 -146000 ekin = 2.4125202126428 | erot = 2.08569022934172 | epot = -22.5607640770181 | etot = -18.0625536350336 -147000 ekin = 1.44642974398304 | erot = 1.86921415702346 | epot = -22.4437745695726 | etot = -19.1281306685661 -148000 ekin = 1.94224767107088 | erot = 2.57935525538891 | epot = -22.4110987100047 | etot = -17.8894957835449 -149000 ekin = 2.03195649040454 | erot = 3.31786202502785 | epot = -22.312227106758 | etot = -16.9624085913257 -150000 ekin = 2.47792894576432 | erot = 2.68612874200304 | epot = -22.1392843642773 | etot = -16.97522667651 -151000 ekin = 2.75692645092955 | erot = 1.8812256584813 | epot = -21.9329416416723 | etot = -17.2947895322614 -152000 ekin = 2.7753834344323 | erot = 1.78115734250796 | epot = -21.7450724909841 | etot = -17.1885317140438 -153000 ekin = 3.09316888168833 | erot = 1.80744228044955 | epot = -21.6451473427313 | etot = -16.7445361805934 -154000 ekin = 2.31433640945477 | erot = 2.19304386678895 | epot = -21.5946356595637 | etot = -17.08725538332 -155000 ekin = 1.94169881401553 | erot = 2.67959698479411 | epot = -21.6941053409437 | etot = -17.072809542134 -156000 ekin = 2.69151609119638 | erot = 2.25048211983204 | epot = -21.7610571974251 | etot = -16.8190589863967 -157000 ekin = 3.89507004263776 | erot = 2.74501587672577 | epot = -21.8157728797743 | etot = -15.1756869604107 -158000 ekin = 2.88173407476086 | erot = 2.69702262693025 | epot = -21.8854957137509 | etot = -16.3067390120598 -159000 ekin = 3.15173323195918 | erot = 2.6174347371013 | epot = -21.8245251626835 | etot = -16.055357193623 -160000 ekin = 2.54983562435716 | erot = 3.26037467643909 | epot = -21.8527884226329 | etot = -16.0425781218367 -161000 ekin = 2.47569624391789 | erot = 2.4441841652721 | epot = -21.7973550812187 | etot = -16.8774746720287 -162000 ekin = 2.94228722137381 | erot = 2.59784970938384 | epot = -21.7813251561029 | etot = -16.2411882253452 -163000 ekin = 3.25812805712344 | erot = 2.25239331007842 | epot = -21.8200893075211 | etot = -16.3095679403192 -164000 ekin = 3.52786799143084 | erot = 2.22392713421412 | epot = -21.7646946348872 | etot = -16.0128995092423 -165000 ekin = 2.47839548873418 | erot = 2.58744140761169 | epot = -21.6790952945041 | etot = -16.6132583981583 -166000 ekin = 2.14435847552792 | erot = 3.04732688845808 | epot = -21.6219995979977 | etot = -16.4303142340117 -167000 ekin = 2.77664659649902 | erot = 2.89037999868329 | epot = -21.5339928834654 | etot = -15.8669662882831 -168000 ekin = 1.74464407802389 | erot = 2.78052653338966 | epot = -21.4288999288375 | etot = -16.903729317424 -169000 ekin = 1.8068912909333 | erot = 2.46391033708928 | epot = -21.4128285618694 | etot = -17.1420269338468 -170000 ekin = 1.69498145941511 | erot = 2.88911238881156 | epot = -21.4319269866204 | etot = -16.8478331383937 -171000 ekin = 2.15326316196646 | erot = 1.6134654780187 | epot = -21.2861470779284 | etot = -17.5194184379432 -172000 ekin = 1.67904916339532 | erot = 2.36509147316374 | epot = -21.1250864759441 | etot = -17.080945839385 -173000 ekin = 2.05349972960735 | erot = 2.18864665107749 | epot = -21.0744450592631 | etot = -16.8322986785783 -174000 ekin = 2.49402795941962 | erot = 3.1039231700088 | epot = -20.9332609664625 | etot = -15.335309837034 -175000 ekin = 2.60611029063986 | erot = 2.90993176119179 | epot = -20.8533230180669 | etot = -15.3372809662352 -176000 ekin = 2.14535974511638 | erot = 2.6771051102154 | epot = -20.8508037764829 | etot = -16.0283389211512 -177000 ekin = 2.82654664242577 | erot = 2.8064781965732 | epot = -20.9303681620826 | etot = -15.2973433230837 -178000 ekin = 3.17006270723388 | erot = 1.88204403688962 | epot = -21.0665744865168 | etot = -16.0144677423933 -179000 ekin = 2.33834827123179 | erot = 2.84870047825868 | epot = -21.1082901606944 | etot = -15.9212414112039 -180000 ekin = 2.39362550925046 | erot = 2.94575326168225 | epot = -21.1089731290028 | etot = -15.7695943580701 -181000 ekin = 2.78703231260152 | erot = 3.29998898392533 | epot = -21.0761138110654 | etot = -14.9890925145385 -182000 ekin = 3.023383912392 | erot = 2.3253310746288 | epot = -21.0444377426861 | etot = -15.6957227556653 -183000 ekin = 2.44126401356994 | erot = 2.19853056632819 | epot = -20.8846280234405 | etot = -16.2448334435424 -184000 ekin = 2.56448211253962 | erot = 2.77267067014069 | epot = -20.6657911214549 | etot = -15.3286383387746 -185000 ekin = 2.16427057092672 | erot = 1.95880146934287 | epot = -20.5647658775173 | etot = -16.4416938372477 -186000 ekin = 2.06536030915311 | erot = 3.1459346313777 | epot = -20.4537584304771 | etot = -15.2424634899463 -187000 ekin = 2.43846121057803 | erot = 1.93593042270706 | epot = -20.4775765627296 | etot = -16.1031849294445 -188000 ekin = 2.28827356508696 | erot = 2.89699235589217 | epot = -20.6028880527163 | etot = -15.4176221317372 -189000 ekin = 1.67206333515897 | erot = 3.05807378739725 | epot = -20.6184572736204 | etot = -15.8883201510642 -190000 ekin = 1.96995062226967 | erot = 2.943019674394 | epot = -20.6150380630742 | etot = -15.7020677664105 -191000 ekin = 2.31558303301195 | erot = 2.65062200614568 | epot = -20.5845049099943 | etot = -15.6182998708366 -192000 ekin = 3.58105122568799 | erot = 2.89866835149673 | epot = -20.5550364560059 | etot = -14.0753168788212 -193000 ekin = 2.69738971383614 | erot = 3.08390984677749 | epot = -20.5718609412494 | etot = -14.7905613806358 -194000 ekin = 2.65963556416735 | erot = 2.28486501061266 | epot = -20.4488832942326 | etot = -15.5043827194525 -195000 ekin = 1.85289053427901 | erot = 2.65318671222086 | epot = -20.3816844231207 | etot = -15.8756071766209 -196000 ekin = 2.28257181147918 | erot = 2.31175601065464 | epot = -20.4051132325268 | etot = -15.810785410393 -197000 ekin = 2.49770460330585 | erot = 2.55587879440512 | epot = -20.4716020539923 | etot = -15.4180186562813 -198000 ekin = 2.01700960777428 | erot = 1.51922008609382 | epot = -20.4907970823155 | etot = -16.9545673884474 -199000 ekin = 1.50027537520987 | erot = 2.19604462463445 | epot = -20.5138434458212 | etot = -16.8175234459769 -200000 ekin = 1.64850512926723 | erot = 2.45966335482571 | epot = -20.4934420686449 | etot = -16.385273584552 -201000 ekin = 2.62997533994907 | erot = 2.61637339049483 | epot = -20.5569645618355 | etot = -15.3106158313916 -202000 ekin = 2.30895175475241 | erot = 2.55653293887659 | epot = -20.6262537118088 | etot = -15.7607690181798 -203000 ekin = 1.64768887888552 | erot = 2.11556417528284 | epot = -20.6617888215465 | etot = -16.8985357673782 -204000 ekin = 2.01924097320136 | erot = 1.97748949636931 | epot = -20.7002685556681 | etot = -16.7035380860975 -205000 ekin = 2.97656554045711 | erot = 3.25408007971553 | epot = -20.9425038008424 | etot = -14.7118581806697 -206000 ekin = 2.56613069661945 | erot = 2.2162424422446 | epot = -21.0621833598182 | etot = -16.2798102209542 -207000 ekin = 3.44850636848559 | erot = 2.48816050856267 | epot = -21.2038849430866 | etot = -15.2672180660384 -208000 ekin = 2.54208934028226 | erot = 2.22605232144503 | epot = -21.3476404533667 | etot = -16.5794987916394 -209000 ekin = 3.84151461096732 | erot = 2.16534559513904 | epot = -21.4932373455843 | etot = -15.486377139478 -210000 ekin = 3.06873591712904 | erot = 2.24760815652572 | epot = -21.6427793540355 | etot = -16.3264352803807 -211000 ekin = 1.64176280869923 | erot = 2.17721976802013 | epot = -21.8130439048271 | etot = -17.9940613281078 -212000 ekin = 2.5985934050661 | erot = 2.41520703335867 | epot = -21.9964648294562 | etot = -16.9826643910315 -213000 ekin = 2.51136104390039 | erot = 1.99503544560739 | epot = -22.161492842604 | etot = -17.6550963530962 -214000 ekin = 2.77089845962619 | erot = 3.17247228684199 | epot = -22.208715104286 | etot = -16.2653443578179 -215000 ekin = 2.53408528186206 | erot = 1.84963848601796 | epot = -22.1148567901871 | etot = -17.7311330223071 -216000 ekin = 2.52671619876928 | erot = 2.77873014449688 | epot = -22.1370884570131 | etot = -16.8316421137469 -217000 ekin = 2.50171921508545 | erot = 1.89238935467003 | epot = -22.226079201001 | etot = -17.8319706312455 -218000 ekin = 2.43936294263937 | erot = 2.41974828067302 | epot = -22.2447049583244 | etot = -17.385593735012 -219000 ekin = 2.30221269367205 | erot = 2.65120674162377 | epot = -22.2807164841742 | etot = -17.3272970488784 -220000 ekin = 1.70065256620687 | erot = 2.34758543213917 | epot = -22.2809933538228 | etot = -18.2327553554767 -221000 ekin = 2.09298237125575 | erot = 2.4788648159591 | epot = -22.267957001012 | etot = -17.6961098137972 -222000 ekin = 1.58469709510937 | erot = 2.14490786301286 | epot = -22.1867412404881 | etot = -18.4571362823659 -223000 ekin = 1.83926923346352 | erot = 1.89456034969536 | epot = -22.131893392038 | etot = -18.3980638088791 -224000 ekin = 2.59583657132575 | erot = 2.93869915115498 | epot = -22.1425986650605 | etot = -16.6080629425798 -225000 ekin = 3.29351563254165 | erot = 2.84339535814139 | epot = -22.12757310355 | etot = -15.990662112867 -226000 ekin = 3.03135339447922 | erot = 2.08293143143603 | epot = -22.15283624886 | etot = -17.0385514229448 -227000 ekin = 2.50176282992082 | erot = 3.15084128846394 | epot = -22.2250438959745 | etot = -16.5724397775897 -228000 ekin = 2.32013498351673 | erot = 2.67554406359434 | epot = -22.3177515383564 | etot = -17.3220724912453 -229000 ekin = 2.89545450975318 | erot = 2.90735055857064 | epot = -22.4361496683347 | etot = -16.6333446000109 -230000 ekin = 2.28321229485933 | erot = 3.48420465632866 | epot = -22.548785995051 | etot = -16.781369043863 -231000 ekin = 2.0778632375453 | erot = 3.1067397369644 | epot = -22.5896609633152 | etot = -17.4050579888055 -232000 ekin = 2.1202374109541 | erot = 1.98747810033065 | epot = -22.5738924334392 | etot = -18.4661769221544 -233000 ekin = 2.33571877855589 | erot = 2.83585090202734 | epot = -22.5402065195541 | etot = -17.3686368389708 -234000 ekin = 2.10578223747154 | erot = 2.07381218733635 | epot = -22.5507693150832 | etot = -18.3711748902754 -235000 ekin = 2.44321041214394 | erot = 2.80846352304316 | epot = -22.5606929563186 | etot = -17.3090190211315 -236000 ekin = 2.93630791731799 | erot = 3.06315918531728 | epot = -22.4860653874721 | etot = -16.4865982848368 -237000 ekin = 3.21264879506079 | erot = 3.26866508478298 | epot = -22.3683553437861 | etot = -15.8870414639423 -238000 ekin = 2.46595539123277 | erot = 2.32502019506662 | epot = -22.3144456769666 | etot = -17.5234700906672 -239000 ekin = 2.10325864915823 | erot = 2.47631139904042 | epot = -22.301139292181 | etot = -17.7215692439824 -240000 ekin = 1.77270999777839 | erot = 2.60141429112663 | epot = -22.2344206081543 | etot = -17.8602963192493 -241000 ekin = 1.94952922244078 | erot = 1.39715216866763 | epot = -22.2207225048761 | etot = -18.8740411137677 -242000 ekin = 3.05687991591411 | erot = 2.00862394928705 | epot = -22.2213200390943 | etot = -17.1558161738932 -243000 ekin = 2.86735711945299 | erot = 1.7994811867468 | epot = -22.2697610280427 | etot = -17.6029227218429 -244000 ekin = 2.00525854269389 | erot = 2.36445341214556 | epot = -22.2726788994494 | etot = -17.90296694461 -245000 ekin = 2.28011102404838 | erot = 2.787005205328 | epot = -22.2995433574618 | etot = -17.2324271280854 -246000 ekin = 2.06819738789813 | erot = 2.24624952782284 | epot = -22.2551680110137 | etot = -17.9407210952928 -247000 ekin = 1.69964711256213 | erot = 3.22260619239826 | epot = -22.1916408256116 | etot = -17.2693875206512 -248000 ekin = 1.92997585194759 | erot = 3.61155944514366 | epot = -22.0096484177852 | etot = -16.468113120694 -249000 ekin = 2.16278530892653 | erot = 3.27771891456707 | epot = -21.8856058980726 | etot = -16.445101674579 -250000 ekin = 2.32204054211025 | erot = 2.46317574116849 | epot = -21.8028762710591 | etot = -17.0176599877804 -251000 ekin = 1.23768964067255 | erot = 2.241505337621 | epot = -21.7630657074039 | etot = -18.2838707291104 -252000 ekin = 1.79818833522214 | erot = 2.12556386664128 | epot = -21.7586349357284 | etot = -17.834882733865 -253000 ekin = 2.12809689846393 | erot = 2.59685639208403 | epot = -21.7226495687757 | etot = -16.9976962782278 -254000 ekin = 2.46813261968533 | erot = 2.00391812662871 | epot = -21.7113918037362 | etot = -17.2393410574221 -255000 ekin = 2.31566729087291 | erot = 2.03619058028117 | epot = -21.7265453183256 | etot = -17.3746874471715 -256000 ekin = 2.87223929491326 | erot = 2.61790933826622 | epot = -21.659332511914 | etot = -16.1691838787345 -257000 ekin = 2.85756762932926 | erot = 2.08174673916199 | epot = -21.6161821054731 | etot = -16.6768677369818 -258000 ekin = 2.06111021157734 | erot = 2.32748664972428 | epot = -21.5132485706726 | etot = -17.124651709371 -259000 ekin = 2.23305784057759 | erot = 2.88843859953736 | epot = -21.5040039667854 | etot = -16.3825075266705 -260000 ekin = 2.49862397932476 | erot = 2.3833688584839 | epot = -21.488210637319 | etot = -16.6062177995103 -261000 ekin = 2.09280296934734 | erot = 2.39632540029206 | epot = -21.4325331777953 | etot = -16.9434048081559 -262000 ekin = 2.33576913564289 | erot = 2.67273419354396 | epot = -21.3832241450035 | etot = -16.3747208158166 -263000 ekin = 2.20536189489354 | erot = 2.71530627040564 | epot = -21.4329409070981 | etot = -16.5122727417989 -264000 ekin = 2.2858247573423 | erot = 2.76839346219662 | epot = -21.3931084431599 | etot = -16.338890223621 -265000 ekin = 1.70928536820409 | erot = 1.79395423442895 | epot = -21.2682341921474 | etot = -17.7649945895143 -266000 ekin = 2.48721735474525 | erot = 2.08745460533225 | epot = -21.1746995817337 | etot = -16.6000276216562 -267000 ekin = 2.69283567987773 | erot = 2.10301910407212 | epot = -21.1705161290062 | etot = -16.3746613450563 -268000 ekin = 3.00000233743719 | erot = 2.80954585635721 | epot = -21.1647521126509 | etot = -15.3552039188565 -269000 ekin = 3.50713810468527 | erot = 2.35763817348002 | epot = -21.1537110688983 | etot = -15.288934790733 -270000 ekin = 3.50686942248863 | erot = 1.86462765875889 | epot = -21.1925508822801 | etot = -15.8210538010326 -271000 ekin = 3.57026082273992 | erot = 2.08172467795388 | epot = -21.277581718294 | etot = -15.6255962176003 -272000 ekin = 2.4484752533773 | erot = 3.08466485039763 | epot = -21.3619851902072 | etot = -15.8288450864322 -273000 ekin = 2.39748176307242 | erot = 3.1335505044672 | epot = -21.4386234252579 | etot = -15.9075911577183 -274000 ekin = 2.48208144431864 | erot = 2.00552494041966 | epot = -21.4476232953882 | etot = -16.9600169106499 -275000 ekin = 2.4872108114937 | erot = 3.05413598233607 | epot = -21.4713984309062 | etot = -15.9300516370765 -276000 ekin = 2.82709589676966 | erot = 2.88384306577857 | epot = -21.443459011816 | etot = -15.7325200492678 -277000 ekin = 2.23479555963312 | erot = 2.20310851955639 | epot = -21.3883073251199 | etot = -16.9504032459304 -278000 ekin = 2.81418916407429 | erot = 3.24537052192614 | epot = -21.3155364074003 | etot = -15.2559767213999 -279000 ekin = 2.57366525203698 | erot = 1.81705578305929 | epot = -21.2862101233851 | etot = -16.8954890882888 -280000 ekin = 2.41063464320149 | erot = 1.76282693004732 | epot = -21.254962528096 | etot = -17.0815009548472 -281000 ekin = 2.58126226070487 | erot = 2.29258221702168 | epot = -21.306394928225 | etot = -16.4325504504985 -282000 ekin = 3.02016903398222 | erot = 2.4309452389034 | epot = -21.4340900724633 | etot = -15.9829757995777 -283000 ekin = 2.5926914979033 | erot = 2.11330689541034 | epot = -21.6296517079942 | etot = -16.9236533146805 -284000 ekin = 2.51704243107537 | erot = 3.13156683036759 | epot = -21.7452694753527 | etot = -16.0966602139097 -285000 ekin = 2.4236537221525 | erot = 1.77228258125505 | epot = -21.8557019037769 | etot = -17.6597656003694 -286000 ekin = 1.94467195521662 | erot = 2.03660974116722 | epot = -21.901435736722 | etot = -17.9201540403382 -287000 ekin = 2.56319670376176 | erot = 2.60867050510154 | epot = -21.9067509934901 | etot = -16.7348837846268 -288000 ekin = 2.19574207425736 | erot = 1.69805542160022 | epot = -21.8143855675961 | etot = -17.9205880717385 -289000 ekin = 2.35326278833023 | erot = 1.65840109676148 | epot = -21.6976038565285 | etot = -17.6859399714368 -290000 ekin = 2.35194561775041 | erot = 1.99444238353745 | epot = -21.6551012116075 | etot = -17.3087132103196 -291000 ekin = 1.48585281531713 | erot = 2.66475825861556 | epot = -21.56036793472 | etot = -17.4097568607873 -292000 ekin = 2.1073994475645 | erot = 2.42809824662638 | epot = -21.4451596117638 | etot = -16.9096619175729 -293000 ekin = 2.11618090223715 | erot = 1.86694554151196 | epot = -21.3593625692768 | etot = -17.3762361255277 -294000 ekin = 2.06078090566327 | erot = 2.13941873359473 | epot = -21.232623310094 | etot = -17.032423670836 -295000 ekin = 2.11467178034796 | erot = 2.32673436675183 | epot = -21.1123588667461 | etot = -16.6709527196463 -296000 ekin = 1.53087058859334 | erot = 2.94008409149154 | epot = -21.2112197533848 | etot = -16.7402650732999 -297000 ekin = 2.52732986791201 | erot = 2.18380855337859 | epot = -21.1955190508786 | etot = -16.484380629588 -298000 ekin = 1.89033945823201 | erot = 2.02521913176003 | epot = -21.2593750718295 | etot = -17.3438164818375 -299000 ekin = 1.87142873048437 | erot = 1.6640456322155 | epot = -21.2919162310488 | etot = -17.7564418683489 -300000 ekin = 2.23872615546785 | erot = 1.50807257618898 | epot = -21.3339204593826 | etot = -17.5871217277257 -301000 ekin = 1.99965506724556 | erot = 2.00145094516845 | epot = -21.4707589194324 | etot = -17.4696529070184 -302000 ekin = 1.76370349732521 | erot = 2.2378770890149 | epot = -21.5675275978257 | etot = -17.5659470114856 -303000 ekin = 2.69610887251788 | erot = 1.69957221429742 | epot = -21.5563765448091 | etot = -17.1606954579938 -304000 ekin = 2.55447143501921 | erot = 2.02060813090351 | epot = -21.5692327321341 | etot = -16.9941531662114 -305000 ekin = 2.38230604232715 | erot = 2.31489374428117 | epot = -21.5335950166329 | etot = -16.8363952300246 -306000 ekin = 2.07785475765117 | erot = 2.45230660685968 | epot = -21.4550895345846 | etot = -16.9249281700738 -307000 ekin = 3.17130424567277 | erot = 3.29574614566804 | epot = -21.4151535289883 | etot = -14.9481031376475 -308000 ekin = 3.40959217051674 | erot = 2.68389483402971 | epot = -21.4778643688409 | etot = -15.3843773642944 -309000 ekin = 2.36068264180093 | erot = 2.91715332823343 | epot = -21.5794336507741 | etot = -16.3015976807397 -310000 ekin = 2.49952357229221 | erot = 2.3602895089614 | epot = -21.5982142524176 | etot = -16.738401171164 -311000 ekin = 2.53288726180907 | erot = 2.29596940545853 | epot = -21.6418553661547 | etot = -16.8129986988871 -312000 ekin = 2.05123272208704 | erot = 2.92023923411836 | epot = -21.7377547517075 | etot = -16.7662827955021 -313000 ekin = 1.80834719374889 | erot = 2.29357283142128 | epot = -21.7993116362532 | etot = -17.697391611083 -314000 ekin = 2.30684015099018 | erot = 2.20859462712275 | epot = -21.8029398081388 | etot = -17.2875050300258 -315000 ekin = 1.86413924486173 | erot = 2.14748794238473 | epot = -21.8550418960799 | etot = -17.8434147088335 -316000 ekin = 2.20558056533516 | erot = 3.03447287931581 | epot = -21.8868412075708 | etot = -16.6467877629199 -317000 ekin = 2.4782093112548 | erot = 3.56870099099487 | epot = -21.9902146748518 | etot = -15.9433043726022 -318000 ekin = 2.36582343801679 | erot = 3.01887804681551 | epot = -22.1178732891163 | etot = -16.7331718042839 -319000 ekin = 2.40464629760758 | erot = 3.15910789488741 | epot = -22.2289401281564 | etot = -16.6651859356615 -320000 ekin = 1.80206494109346 | erot = 2.83527990295433 | epot = -22.3120263401861 | etot = -17.6746814961383 -321000 ekin = 2.91146951948762 | erot = 2.25772268449837 | epot = -22.3029455835946 | etot = -17.1337533796087 -322000 ekin = 2.8226351296685 | erot = 2.67950826833979 | epot = -22.3041650189947 | etot = -16.8020216209864 -323000 ekin = 2.067323568424 | erot = 2.31975284775299 | epot = -22.3338840353559 | etot = -17.9468076191789 -324000 ekin = 2.6012747278288 | erot = 2.58351861537749 | epot = -22.3215168526943 | etot = -17.1367235094881 -325000 ekin = 3.45560055552842 | erot = 2.50162515355503 | epot = -22.1825527777624 | etot = -16.2253270686789 -326000 ekin = 3.51422890604519 | erot = 2.8442606101801 | epot = -22.0201095272524 | etot = -15.6616200110271 -327000 ekin = 2.63551490316294 | erot = 2.20570805472232 | epot = -21.9384479867006 | etot = -17.0972250288154 -328000 ekin = 1.8043914440792 | erot = 2.37599512200969 | epot = -21.8619803976419 | etot = -17.681593831553 -329000 ekin = 2.15766181563134 | erot = 2.45286496267961 | epot = -21.8518523862111 | etot = -17.2413256079002 -330000 ekin = 1.8483425992464 | erot = 2.03367429366602 | epot = -21.7684095252419 | etot = -17.8863926323295 -331000 ekin = 2.3531484336258 | erot = 1.80165819621477 | epot = -21.7197009414848 | etot = -17.5648943116442 -332000 ekin = 1.67855936307207 | erot = 2.53341219651311 | epot = -21.733643435588 | etot = -17.5216718760028 -333000 ekin = 1.60376334688456 | erot = 2.14058675025446 | epot = -21.835637958395 | etot = -18.091287861256 -334000 ekin = 2.2655199008178 | erot = 2.62486254825417 | epot = -21.879497107847 | etot = -16.989114658775 -335000 ekin = 2.91208137486082 | erot = 3.11052870452009 | epot = -21.9161692767171 | etot = -15.8935591973362 -336000 ekin = 2.73132973682385 | erot = 2.56213100489405 | epot = -21.8312488568505 | etot = -16.5377881151326 -337000 ekin = 3.15411918141902 | erot = 3.875128198312 | epot = -21.9061152574783 | etot = -14.8768678777473 -338000 ekin = 2.33141760424507 | erot = 2.13211945089679 | epot = -21.913746111238 | etot = -17.4502090560961 -339000 ekin = 1.71915361945718 | erot = 2.31270220754042 | epot = -21.9042074773719 | etot = -17.8723516503743 -340000 ekin = 1.62199393011805 | erot = 3.16990972384469 | epot = -21.8898233676231 | etot = -17.0979197136604 -341000 ekin = 1.71588704296646 | erot = 3.17642860992462 | epot = -21.8345558128149 | etot = -16.9422401599238 -342000 ekin = 1.82178091247658 | erot = 2.58875985611025 | epot = -21.7161502950572 | etot = -17.3056095264704 -343000 ekin = 3.08559255942693 | erot = 2.94813449265469 | epot = -21.7030445300996 | etot = -15.669317478018 -344000 ekin = 2.95985387154984 | erot = 3.11547515850352 | epot = -21.681548329552 | etot = -15.6062192994986 -345000 ekin = 2.33428072266864 | erot = 2.8804443128302 | epot = -21.6567075042343 | etot = -16.4419824687354 -346000 ekin = 2.02077664062698 | erot = 3.45936833964706 | epot = -21.5877268821218 | etot = -16.1075819018477 -347000 ekin = 2.34924784800441 | erot = 1.93056350805623 | epot = -21.4896151766054 | etot = -17.2098038205448 -348000 ekin = 2.79839267202794 | erot = 2.79408776517961 | epot = -21.4682057474677 | etot = -15.8757253102602 -349000 ekin = 2.33820470114615 | erot = 3.12966318670512 | epot = -21.5603039389198 | etot = -16.0924360510685 -350000 ekin = 2.22383234890832 | erot = 2.3888687038801 | epot = -21.5375784703117 | etot = -16.9248774175232 -351000 ekin = 2.33329735253339 | erot = 2.84447430695177 | epot = -21.5078106306152 | etot = -16.33003897113 -352000 ekin = 2.74923373919409 | erot = 2.76796181793622 | epot = -21.5537134920816 | etot = -16.0365179349513 -353000 ekin = 1.76111836153718 | erot = 2.12255592617517 | epot = -21.5037017999955 | etot = -17.6200275122832 -354000 ekin = 2.29967358188085 | erot = 2.37615363620183 | epot = -21.559257977819 | etot = -16.8834307597363 -355000 ekin = 2.32956787601564 | erot = 2.41406261152025 | epot = -21.5311925684016 | etot = -16.7875620808657 -356000 ekin = 2.99536507165416 | erot = 3.01337867890171 | epot = -21.461213826164 | etot = -15.4524700756081 -357000 ekin = 1.79487551861702 | erot = 2.1478177575683 | epot = -21.4425100027869 | etot = -17.4998167266015 -358000 ekin = 2.06856992699964 | erot = 1.91585051553708 | epot = -21.4597512525557 | etot = -17.475330810019 -359000 ekin = 2.03457633089973 | erot = 2.13725650388116 | epot = -21.4345843672419 | etot = -17.2627515324611 -360000 ekin = 2.64289898809605 | erot = 2.45722294398596 | epot = -21.3798303659972 | etot = -16.2797084339152 -361000 ekin = 2.44681633772951 | erot = 2.40323525392196 | epot = -21.4535746870957 | etot = -16.6035230954443 -362000 ekin = 2.27284400709389 | erot = 2.04866562998477 | epot = -21.4444048899961 | etot = -17.1228952529174 -363000 ekin = 3.23945885057604 | erot = 1.79247859381385 | epot = -21.4992698914106 | etot = -16.4673324470207 -364000 ekin = 3.01124200487832 | erot = 2.16495867321709 | epot = -21.5330648567406 | etot = -16.3568641786452 -365000 ekin = 2.51472285580871 | erot = 2.29864111879032 | epot = -21.6252096459668 | etot = -16.8118456713678 -366000 ekin = 2.59356655410024 | erot = 2.21031948632571 | epot = -21.6397726115723 | etot = -16.8358865711463 -367000 ekin = 2.23422490605625 | erot = 1.85375489374337 | epot = -21.7036464131406 | etot = -17.615666613341 -368000 ekin = 2.4774770785368 | erot = 2.36511710555107 | epot = -21.7442459693683 | etot = -16.9016517852804 -369000 ekin = 2.03854183495617 | erot = 2.80790943599038 | epot = -21.8295461127419 | etot = -16.9830948417954 -370000 ekin = 2.08495509326203 | erot = 2.15717784784086 | epot = -21.8579547558588 | etot = -17.6158218147559 -371000 ekin = 2.1649158804987 | erot = 2.10731342711639 | epot = -21.7507302872469 | etot = -17.4785009796318 -372000 ekin = 1.83416420958724 | erot = 1.90082367490456 | epot = -21.6784224725519 | etot = -17.9434345880601 -373000 ekin = 1.97176482573297 | erot = 1.7779600789095 | epot = -21.6393712386778 | etot = -17.8896463340353 -374000 ekin = 2.89940710658305 | erot = 1.91194262525378 | epot = -21.5337545453635 | etot = -16.7224048135267 -375000 ekin = 2.32339676163341 | erot = 1.92362318361284 | epot = -21.421709102519 | etot = -17.1746891572728 -376000 ekin = 2.59047552311153 | erot = 2.32394149083979 | epot = -21.4139727856534 | etot = -16.4995557717021 -377000 ekin = 2.24598863840517 | erot = 1.65770205797294 | epot = -21.3405339068232 | etot = -17.4368432104451 -378000 ekin = 2.38351514056703 | erot = 2.54156262207208 | epot = -21.3122380587448 | etot = -16.3871602961057 -379000 ekin = 2.08457212928957 | erot = 2.11819645676891 | epot = -21.2663127721437 | etot = -17.0635441860852 -380000 ekin = 2.62168026009058 | erot = 2.36576073073355 | epot = -21.2469701231191 | etot = -16.259529132295 -381000 ekin = 2.42554871977307 | erot = 2.21588725182519 | epot = -21.2594018196931 | etot = -16.6179658480948 -382000 ekin = 2.04454090532122 | erot = 3.35199327879854 | epot = -21.3507561156203 | etot = -15.9542219315006 -383000 ekin = 2.5775676978984 | erot = 1.58356833947096 | epot = -21.4206473136967 | etot = -17.2595112763273 -384000 ekin = 2.32411392435712 | erot = 2.07034159075991 | epot = -21.4254017003271 | etot = -17.0309461852101 -385000 ekin = 1.93815279071873 | erot = 3.2997037447625 | epot = -21.4993838182002 | etot = -16.2615272827189 -386000 ekin = 2.10645704249442 | erot = 2.94380940917573 | epot = -21.5050572923383 | etot = -16.4547908406681 -387000 ekin = 2.28625118399722 | erot = 2.40488022694899 | epot = -21.4350466670762 | etot = -16.74391525613 -388000 ekin = 2.84183807689895 | erot = 2.72440789072404 | epot = -21.448767296848 | etot = -15.882521329225 -389000 ekin = 3.39750799106376 | erot = 3.08194517695383 | epot = -21.6559630447603 | etot = -15.1765098767427 -390000 ekin = 2.82211920760118 | erot = 2.04880343622588 | epot = -21.7229608878358 | etot = -16.8520382440088 -391000 ekin = 2.25113345866118 | erot = 2.45876014532077 | epot = -21.7793475672487 | etot = -17.0694539632668 -392000 ekin = 2.6777973992177 | erot = 2.7527860471579 | epot = -21.9200377033298 | etot = -16.4894542569542 -393000 ekin = 2.07336639249412 | erot = 1.66102921524042 | epot = -22.0500496423093 | etot = -18.3156540345748 -394000 ekin = 2.1138614951422 | erot = 2.4065490584156 | epot = -22.0647062581752 | etot = -17.5442957046174 -395000 ekin = 2.46967791557608 | erot = 2.46187607744979 | epot = -22.0113006362931 | etot = -17.0797466432672 -396000 ekin = 3.17858061422169 | erot = 1.60030928107608 | epot = -21.9570022338792 | etot = -17.1781123385814 -397000 ekin = 2.37483507726777 | erot = 2.17387816921976 | epot = -21.8769234701934 | etot = -17.3282102237059 -398000 ekin = 2.29815779154461 | erot = 2.20148627030488 | epot = -21.8293641014529 | etot = -17.3297200396034 -399000 ekin = 2.66620669497936 | erot = 2.78316441348841 | epot = -21.7420307764657 | etot = -16.2926596679979 -400000 ekin = 1.8196142363994 | erot = 2.77573291920481 | epot = -21.7225828560707 | etot = -17.1272357004665 -401000 ekin = 2.39347596566752 | erot = 3.11237720134103 | epot = -21.763219812775 | etot = -16.2573666457665 -402000 ekin = 4.0137909252526 | erot = 3.58756310879366 | epot = -21.6952307126455 | etot = -14.0938766785993 -403000 ekin = 3.6423872335827 | erot = 3.44210139074532 | epot = -21.6932224157202 | etot = -14.6087337913922 -404000 ekin = 2.52116102522202 | erot = 2.99286839639892 | epot = -21.7395466120138 | etot = -16.2255171903929 -405000 ekin = 2.80514548558626 | erot = 3.09807228440151 | epot = -21.809681120553 | etot = -15.9064633505652 -406000 ekin = 2.32696376764902 | erot = 2.03572639782902 | epot = -21.9111381639248 | etot = -17.5484479984467 -407000 ekin = 2.33504128016394 | erot = 1.91320949168965 | epot = -21.9359478399847 | etot = -17.6876970681311 -408000 ekin = 1.90942025822264 | erot = 2.20375631379572 | epot = -21.9849314014527 | etot = -17.8717548294343 -409000 ekin = 1.98818542800297 | erot = 1.95540808206522 | epot = -22.03783497597 | etot = -18.0942414659018 -410000 ekin = 1.59823476401333 | erot = 1.9127296785249 | epot = -22.0830507565095 | etot = -18.5720863139713 -411000 ekin = 1.87320182179615 | erot = 2.46575148951074 | epot = -22.1911106440467 | etot = -17.8521573327398 -412000 ekin = 2.51909186028136 | erot = 2.65534868642726 | epot = -22.281680067606 | etot = -17.1072395208973 -413000 ekin = 2.80929435327118 | erot = 3.19888285052217 | epot = -22.190767996874 | etot = -16.1825907930807 -414000 ekin = 2.79014519733558 | erot = 2.72515195410933 | epot = -22.1448630242429 | etot = -16.629565872798 -415000 ekin = 2.4678901908732 | erot = 2.24891720770208 | epot = -22.1977268949424 | etot = -17.4809194963671 -416000 ekin = 3.30766536008867 | erot = 1.55878918639504 | epot = -22.1694878213559 | etot = -17.3030332748721 -417000 ekin = 3.95074944679109 | erot = 2.44780201516574 | epot = -22.1018895242094 | etot = -15.7033380622526 -418000 ekin = 2.77340936693416 | erot = 2.68993840817536 | epot = -21.977327562767 | etot = -16.5139797876575 -419000 ekin = 2.38275203991917 | erot = 2.97769109273479 | epot = -21.9010102007428 | etot = -16.5405670680889 -420000 ekin = 1.80397709765343 | erot = 1.82715488758969 | epot = -21.8849019003165 | etot = -18.2537699150733 -421000 ekin = 1.35294173647286 | erot = 1.7746327595132 | epot = -21.8324727162454 | etot = -18.7048982202594 -422000 ekin = 1.39101035408782 | erot = 2.74626781088315 | epot = -21.892204423852 | etot = -17.7549262588811 -423000 ekin = 1.58313118355037 | erot = 3.07988587276088 | epot = -21.9303489156375 | etot = -17.2673318593263 -424000 ekin = 2.38308976422853 | erot = 2.02905632834229 | epot = -22.0003513420111 | etot = -17.5882052494403 -425000 ekin = 2.32292982636641 | erot = 2.54472792699358 | epot = -22.0461884305752 | etot = -17.1785306772153 -426000 ekin = 2.07274921207621 | erot = 3.12068562025983 | epot = -21.9899604929779 | etot = -16.7965256606418 -427000 ekin = 2.16499158921496 | erot = 2.43609860560844 | epot = -21.8837565028179 | etot = -17.2826663079945 -428000 ekin = 1.81001230881453 | erot = 1.65184910311941 | epot = -21.8651168729133 | etot = -18.4032554609794 -429000 ekin = 1.67080799563552 | erot = 2.55829004033941 | epot = -21.823203822061 | etot = -17.5941057860861 -430000 ekin = 2.68658781224627 | erot = 2.85919253371561 | epot = -21.8545360487503 | etot = -16.3087557027884 -431000 ekin = 2.77334901985549 | erot = 1.57746917070685 | epot = -21.8360353910943 | etot = -17.485217200532 -432000 ekin = 2.50244674166437 | erot = 1.60779258881598 | epot = -21.7381087453319 | etot = -17.6278694148515 -433000 ekin = 1.85649371322474 | erot = 2.4917335891794 | epot = -21.7919912827364 | etot = -17.4437639803322 -434000 ekin = 2.89302367450635 | erot = 2.79890045602688 | epot = -21.923157505168 | etot = -16.2312333746347 -435000 ekin = 3.67647442700572 | erot = 1.38588132381275 | epot = -22.1019777057281 | etot = -17.0396219549096 -436000 ekin = 3.05510329104703 | erot = 2.00142902882896 | epot = -22.1034257027065 | etot = -17.0468933828305 -437000 ekin = 3.23341172893811 | erot = 1.78346855436478 | epot = -22.113702088725 | etot = -17.0968218054221 -438000 ekin = 2.86378458795303 | erot = 1.84588842157477 | epot = -22.072414124752 | etot = -17.3627411152242 -439000 ekin = 2.41407153953135 | erot = 2.70066632790347 | epot = -22.0535011599235 | etot = -16.9387632924887 -440000 ekin = 2.22110309163133 | erot = 3.01674685818988 | epot = -22.0773629228071 | etot = -16.8395129729859 -441000 ekin = 2.89520033479411 | erot = 2.87911130379517 | epot = -22.209849236351 | etot = -16.4355375977617 -442000 ekin = 2.05598301233623 | erot = 1.73562369066664 | epot = -22.2689079268811 | etot = -18.4773012238783 -443000 ekin = 1.86650631344268 | erot = 2.00816178040311 | epot = -22.3072964279924 | etot = -18.4326283341466 -444000 ekin = 2.06088560705619 | erot = 2.15265011198711 | epot = -22.3186686701218 | etot = -18.1051329510785 -445000 ekin = 2.10029110633058 | erot = 2.2800331405132 | epot = -22.3739249314238 | etot = -17.99360068458 -446000 ekin = 2.42121462246176 | erot = 2.8536509710476 | epot = -22.4030820729313 | etot = -17.128216479422 -447000 ekin = 2.19905370994783 | erot = 2.98216231903378 | epot = -22.4760062523441 | etot = -17.2947902233625 -448000 ekin = 2.35344530580996 | erot = 2.94496431571717 | epot = -22.4927466941726 | etot = -17.1943370726455 -449000 ekin = 2.39032460069844 | erot = 2.92889137252357 | epot = -22.5027878081879 | etot = -17.1835718349658 -450000 ekin = 1.87543018481826 | erot = 1.69603328668915 | epot = -22.4562462785527 | etot = -18.8847828070453 -451000 ekin = 2.01850498861611 | erot = 1.92812989993404 | epot = -22.4817672986218 | etot = -18.5351324100716 -452000 ekin = 1.36652609658347 | erot = 1.87105620810406 | epot = -22.4501755877893 | etot = -19.2125932831017 -453000 ekin = 2.0599225820261 | erot = 2.56027964608567 | epot = -22.2765869721545 | etot = -17.6563847440427 -454000 ekin = 1.47421749728914 | erot = 2.19120144206329 | epot = -22.1381671023588 | etot = -18.4727481630063 -455000 ekin = 1.65550022307771 | erot = 2.72165814308167 | epot = -21.9904394751434 | etot = -17.613281108984 -456000 ekin = 2.34827062603187 | erot = 2.00722438151078 | epot = -21.9105114729144 | etot = -17.5550164653718 -457000 ekin = 2.01338249991754 | erot = 2.37170378033693 | epot = -21.8819790372449 | etot = -17.4968927569904 -458000 ekin = 1.72815421955305 | erot = 2.26329746701055 | epot = -21.911604405066 | etot = -17.9201527185024 -459000 ekin = 2.48347398227002 | erot = 2.3237619692994 | epot = -21.9949404038568 | etot = -17.1877044522873 -460000 ekin = 2.18770854699574 | erot = 2.00081662918321 | epot = -21.9585322440375 | etot = -17.7700070678585 -461000 ekin = 2.27716435663743 | erot = 2.90195656269068 | epot = -21.8877682177659 | etot = -16.7086472984378 -462000 ekin = 2.61244889701714 | erot = 1.79757533309512 | epot = -21.9143949779912 | etot = -17.5043707478789 -463000 ekin = 2.55684814656523 | erot = 3.31200610027655 | epot = -21.8497749242033 | etot = -15.9809206773615 -464000 ekin = 2.15312235839157 | erot = 2.38947690136822 | epot = -21.7825241097983 | etot = -17.2399248500385 -465000 ekin = 2.5257577253008 | erot = 3.61331808321474 | epot = -21.7072705251899 | etot = -15.5681947166744 -466000 ekin = 1.97943618964771 | erot = 2.8868852833762 | epot = -21.7222514097774 | etot = -16.8559299367534 -467000 ekin = 1.62882257493983 | erot = 2.60892282315519 | epot = -21.8080861041927 | etot = -17.5703407060977 -468000 ekin = 1.09823854644375 | erot = 3.35073251937298 | epot = -21.8523811012329 | etot = -17.4034100354162 -469000 ekin = 1.70229597385131 | erot = 2.75889840726388 | epot = -21.8665756757502 | etot = -17.405381294635 -470000 ekin = 1.85844768422772 | erot = 2.8706546217625 | epot = -21.9036130079376 | etot = -17.1745107019474 -471000 ekin = 2.74399539924327 | erot = 2.34943354955081 | epot = -21.9543989717239 | etot = -16.8609700229298 -472000 ekin = 2.7182617922689 | erot = 2.13581917182001 | epot = -22.0449294707038 | etot = -17.1908485066148 -473000 ekin = 2.29380642077304 | erot = 2.07595163501546 | epot = -22.0706135180041 | etot = -17.7008554622156 -474000 ekin = 2.22690782122655 | erot = 2.16470599013948 | epot = -22.0704871162386 | etot = -17.6788733048726 -475000 ekin = 2.4978679533329 | erot = 2.09510196885224 | epot = -22.0509742163569 | etot = -17.4580042941717 -476000 ekin = 2.20264299239668 | erot = 1.76757923556402 | epot = -21.9427521555982 | etot = -17.9725299276375 -477000 ekin = 2.45872237399503 | erot = 2.38426997478537 | epot = -21.9051474088982 | etot = -17.0621550601178 -478000 ekin = 1.8990596403089 | erot = 2.04864356713722 | epot = -21.9114508304737 | etot = -17.9637476230276 -479000 ekin = 2.2713390213749 | erot = 3.08755197682257 | epot = -21.8872829373265 | etot = -16.5283919391291 -480000 ekin = 1.67015605151468 | erot = 2.76560365045838 | epot = -21.8968158425889 | etot = -17.4610561406158 -481000 ekin = 1.81882995680353 | erot = 2.94136105971067 | epot = -21.8571304925408 | etot = -17.0969394760266 -482000 ekin = 2.15305069632652 | erot = 2.07327897823918 | epot = -21.8152992914385 | etot = -17.5889696168728 -483000 ekin = 1.50004535981758 | erot = 1.99364343935403 | epot = -21.7843644990947 | etot = -18.2906756999231 -484000 ekin = 1.85234844255529 | erot = 2.3400023120278 | epot = -21.8614293841666 | etot = -17.6690786295835 -485000 ekin = 1.64682178328831 | erot = 2.50437862576678 | epot = -21.8969405008956 | etot = -17.7457400918405 -486000 ekin = 1.86104257115938 | erot = 2.15995925522771 | epot = -21.8879397421696 | etot = -17.8669379157825 -487000 ekin = 2.34639026339217 | erot = 3.11622773972824 | epot = -21.9707194220382 | etot = -16.5081014189178 -488000 ekin = 2.27484994031488 | erot = 3.28147617368228 | epot = -21.9426475486812 | etot = -16.3863214346841 -489000 ekin = 2.38811933287365 | erot = 2.56070014238266 | epot = -21.8600861168089 | etot = -16.9112666415526 -490000 ekin = 2.12976254880773 | erot = 3.54525746010286 | epot = -21.7617637919249 | etot = -16.0867437830143 -491000 ekin = 2.20850764560418 | erot = 2.48919239454319 | epot = -21.6468680069132 | etot = -16.9491679667658 -492000 ekin = 2.43957739853024 | erot = 2.7632318669038 | epot = -21.6230951653168 | etot = -16.4202858998828 -493000 ekin = 1.79391622496105 | erot = 2.2905251847004 | epot = -21.6945975278841 | etot = -17.6101561182226 -494000 ekin = 2.11542949642227 | erot = 3.01313865872483 | epot = -21.7637004472039 | etot = -16.6351322920568 -495000 ekin = 2.1568591957283 | erot = 2.49005677705245 | epot = -21.8783556810053 | etot = -17.2314397082246 -496000 ekin = 2.0603755282602 | erot = 2.606986291047 | epot = -21.9276220332962 | etot = -17.260260213989 -497000 ekin = 2.52228141248763 | erot = 1.71013019276801 | epot = -21.8769629373864 | etot = -17.6445513321307 -498000 ekin = 2.1539450080541 | erot = 1.78777085700022 | epot = -21.8243748366057 | etot = -17.8826589715514 -499000 ekin = 3.01296343053108 | erot = 1.73934813146709 | epot = -21.839263268044 | etot = -17.0869517060458 -500000 ekin = 2.7664211971855 | erot = 2.50182215373005 | epot = -21.830671988603 | etot = -16.5624286376875 -501000 ekin = 2.69367571720338 | erot = 2.99042817784737 | epot = -21.7039103667138 | etot = -16.0198064716631 -502000 ekin = 1.91666556639459 | erot = 3.89815239299715 | epot = -21.5845300715443 | etot = -15.7697121121525 -503000 ekin = 1.80513448090424 | erot = 2.94463129244922 | epot = -21.408846856306 | etot = -16.6590810829525 -504000 ekin = 1.70082883689618 | erot = 3.04312463877849 | epot = -21.3315058298563 | etot = -16.5875523541817 -505000 ekin = 2.75953000022913 | erot = 2.14635942194521 | epot = -21.3525103549444 | etot = -16.4466209327701 -506000 ekin = 2.29728093923375 | erot = 2.04403144683578 | epot = -21.3794572010067 | etot = -17.0381448149372 -507000 ekin = 3.17636857959624 | erot = 2.42164349794529 | epot = -21.4731108320935 | etot = -15.8750987545519 -508000 ekin = 2.53590109429522 | erot = 2.52790695399208 | epot = -21.6300410847596 | etot = -16.5662330364723 -509000 ekin = 2.12748393236721 | erot = 2.83071060777934 | epot = -21.7781347526393 | etot = -16.8199402124928 -510000 ekin = 2.16138023827908 | erot = 1.44739524871433 | epot = -21.8661383228762 | etot = -18.2573628358828 -511000 ekin = 2.5432337386743 | erot = 2.7710867437818 | epot = -21.9670096484362 | etot = -16.65268916598 -512000 ekin = 2.32820226144234 | erot = 2.80424931634042 | epot = -22.0177071813426 | etot = -16.8852556035598 -513000 ekin = 2.47700215188742 | erot = 2.17127792631492 | epot = -22.0110285387343 | etot = -17.362748460532 -514000 ekin = 2.76651136580706 | erot = 2.55680467976049 | epot = -22.0909970005814 | etot = -16.7676809550139 -515000 ekin = 2.5202331965388 | erot = 1.82499891391154 | epot = -22.1712715169566 | etot = -17.8260394065062 -516000 ekin = 2.81741012640848 | erot = 2.22255273815335 | epot = -22.2621950124766 | etot = -17.2222321479148 -517000 ekin = 2.03287831599843 | erot = 2.04932227860397 | epot = -22.2794486174447 | etot = -18.1972480228423 -518000 ekin = 2.18753527424292 | erot = 2.76011341951324 | epot = -22.2667176836094 | etot = -17.3190689898532 -519000 ekin = 2.23127004412532 | erot = 2.23036422155453 | epot = -22.3641437250361 | etot = -17.9025094593563 -520000 ekin = 1.88835704965194 | erot = 2.20137678015023 | epot = -22.4547788180202 | etot = -18.365044988218 -521000 ekin = 2.57911594310158 | erot = 1.87216207270883 | epot = -22.6071563154982 | etot = -18.1558782996878 -522000 ekin = 3.47551915105824 | erot = 1.7762374523623 | epot = -22.6852629490162 | etot = -17.4335063455957 -523000 ekin = 2.84545293485785 | erot = 2.47507537559666 | epot = -22.727728352182 | etot = -17.4072000417275 -524000 ekin = 2.40278895519472 | erot = 2.37529684497553 | epot = -22.6643160930411 | etot = -17.8862302928709 -525000 ekin = 1.5950703357501 | erot = 2.61508341973266 | epot = -22.5633164974796 | etot = -18.3531627419968 -526000 ekin = 1.67007684014044 | erot = 1.59545284095806 | epot = -22.511319978416 | etot = -19.2457902973175 -527000 ekin = 2.19667533945247 | erot = 1.9333023124675 | epot = -22.4181345854017 | etot = -18.2881569334817 -528000 ekin = 2.6386695788743 | erot = 2.84200507572112 | epot = -22.4271496272375 | etot = -16.9464749726421 -529000 ekin = 2.71685924097597 | erot = 3.01195511036351 | epot = -22.4607209136928 | etot = -16.7319065623533 -530000 ekin = 2.59646038482582 | erot = 2.1317692819235 | epot = -22.3209630404852 | etot = -17.5927333737359 -531000 ekin = 2.96818211550215 | erot = 2.35836906019033 | epot = -22.2240561584028 | etot = -16.8975049827104 -532000 ekin = 2.54400448114086 | erot = 2.32266423688291 | epot = -22.2383323718679 | etot = -17.3716636538441 -533000 ekin = 2.47235456553947 | erot = 2.96337386592411 | epot = -22.2434312615742 | etot = -16.8077028301106 -534000 ekin = 2.104894788263 | erot = 2.03894640697442 | epot = -22.2624131617689 | etot = -18.1185719665315 -535000 ekin = 3.76811893478762 | erot = 2.64694643296526 | epot = -22.2342741399369 | etot = -15.819208772184 -536000 ekin = 2.78932048770647 | erot = 1.95046774407586 | epot = -22.1710588414062 | etot = -17.4312706096239 -537000 ekin = 2.84547413963847 | erot = 2.62354406512568 | epot = -22.0792539675812 | etot = -16.610235762817 -538000 ekin = 2.67615418297318 | erot = 2.08962546790894 | epot = -21.9560559397441 | etot = -17.190276288862 -539000 ekin = 2.73041224389435 | erot = 2.35761678189142 | epot = -22.0360310245606 | etot = -16.9480019987748 -540000 ekin = 2.45513520817504 | erot = 2.49807124796169 | epot = -22.1997448500024 | etot = -17.2465383938656 -541000 ekin = 3.48268229748521 | erot = 2.77797330372247 | epot = -22.2939060084684 | etot = -16.0332504072607 -542000 ekin = 2.48960436886327 | erot = 2.8733247922981 | epot = -22.3004887690915 | etot = -16.9375596079301 -543000 ekin = 2.34699181381529 | erot = 2.86167842257192 | epot = -22.3027783678197 | etot = -17.0941081314325 -544000 ekin = 2.22918134297116 | erot = 1.46827924617159 | epot = -22.2757921511234 | etot = -18.5783315619807 -545000 ekin = 2.45393652663684 | erot = 2.14178562937395 | epot = -22.2696521197313 | etot = -17.6739299637206 -546000 ekin = 1.98434977645849 | erot = 2.24144093113159 | epot = -22.232171992891 | etot = -18.0063812853009 -547000 ekin = 2.56230350196472 | erot = 1.89574625912019 | epot = -22.2013923967025 | etot = -17.7433426356176 -548000 ekin = 1.72907614338158 | erot = 1.64127030305736 | epot = -22.1897325934373 | etot = -18.8193861469984 -549000 ekin = 1.95696682165777 | erot = 2.64539988943053 | epot = -22.3281210018679 | etot = -17.7257542907796 -550000 ekin = 1.80672944936439 | erot = 1.58554489058936 | epot = -22.4379557312283 | etot = -19.0456813912745 -551000 ekin = 2.19785864069661 | erot = 2.26344341600384 | epot = -22.4944444264338 | etot = -18.0331423697333 -552000 ekin = 2.074442528674 | erot = 2.49246441473271 | epot = -22.5313734934249 | etot = -17.9644665500182 -553000 ekin = 2.94841939583913 | erot = 2.12309786300742 | epot = -22.5870982488507 | etot = -17.5155809900042 -554000 ekin = 2.86687820100223 | erot = 1.94287298381726 | epot = -22.755332978123 | etot = -17.9455817933035 -555000 ekin = 2.43102414091851 | erot = 2.28708167460999 | epot = -22.8409516497234 | etot = -18.1228458341949 -556000 ekin = 2.31020008885682 | erot = 2.55815314755914 | epot = -22.8777743355339 | etot = -18.0094210991179 -557000 ekin = 2.81359485404959 | erot = 1.42586137655668 | epot = -22.93912738 | etot = -18.6996711493938 -558000 ekin = 2.79709708533547 | erot = 1.99545051650402 | epot = -22.9823826800612 | etot = -18.1898350782217 -559000 ekin = 3.34842854089641 | erot = 2.30939572175805 | epot = -23.0558646505447 | etot = -17.3980403878902 -560000 ekin = 3.12583165184862 | erot = 2.33613566970364 | epot = -23.0537007225862 | etot = -17.591733401034 -561000 ekin = 2.91276096736789 | erot = 2.07459481236915 | epot = -22.9822607654341 | etot = -17.994904985697 -562000 ekin = 3.33017095598494 | erot = 2.52215992853225 | epot = -22.8889363116258 | etot = -17.0366054271086 -563000 ekin = 2.70200701416855 | erot = 1.647701133792 | epot = -22.8712722594835 | etot = -18.521564111523 -564000 ekin = 2.82953631474814 | erot = 2.52900560163797 | epot = -22.8387855460795 | etot = -17.4802436296934 -565000 ekin = 2.67999888917709 | erot = 2.05091800967451 | epot = -22.7937507048715 | etot = -18.0628338060199 -566000 ekin = 2.32986557500305 | erot = 2.16379904557212 | epot = -22.8028233873669 | etot = -18.3091587667917 -567000 ekin = 1.92319601586312 | erot = 2.83258522428555 | epot = -22.7588270107033 | etot = -18.0030457705546 -568000 ekin = 2.1767237164987 | erot = 2.23391201707387 | epot = -22.7857243432792 | etot = -18.3750886097066 -569000 ekin = 2.44197408396629 | erot = 2.65159536305571 | epot = -22.7197314796374 | etot = -17.6261620326154 -570000 ekin = 2.4317740620905 | erot = 1.89764945519459 | epot = -22.6963472615905 | etot = -18.3669237443054 -571000 ekin = 2.86160521289846 | erot = 2.96804382024776 | epot = -22.6961835038032 | etot = -16.8665344706569 -572000 ekin = 1.92662919536387 | erot = 3.79135909534693 | epot = -22.6587081618988 | etot = -16.940719871188 -573000 ekin = 2.40137439242945 | erot = 2.2998261335634 | epot = -22.6365074046859 | etot = -17.935306878693 -574000 ekin = 1.68882589350908 | erot = 2.3209740449249 | epot = -22.6783832960445 | etot = -18.6685833576106 -575000 ekin = 1.85490665091732 | erot = 1.85640808911422 | epot = -22.7444448136904 | etot = -19.0331300736588 -576000 ekin = 3.24775679594035 | erot = 2.9556926821431 | epot = -22.6991990620438 | etot = -16.4957495839603 -577000 ekin = 2.89423151645282 | erot = 2.87486712706734 | epot = -22.6284365608021 | etot = -16.8593379172819 -578000 ekin = 2.40460916677569 | erot = 2.78216711024701 | epot = -22.4348874817265 | etot = -17.2481112047038 -579000 ekin = 2.40580528046575 | erot = 1.99557814482532 | epot = -22.2889136736671 | etot = -17.887530248376 -580000 ekin = 2.69817090358906 | erot = 1.94741864170503 | epot = -22.1754486864787 | etot = -17.5298591411846 -581000 ekin = 2.06309668646281 | erot = 2.97621367011722 | epot = -22.0670098600828 | etot = -17.0276995035027 -582000 ekin = 2.33869527454826 | erot = 3.07898324506956 | epot = -21.9478320300714 | etot = -16.5301535104536 -583000 ekin = 2.23428959741494 | erot = 2.68476693088862 | epot = -21.837983720672 | etot = -16.9189271923684 -584000 ekin = 2.94321016295283 | erot = 2.59995039730548 | epot = -21.7517635625831 | etot = -16.2086030023248 -585000 ekin = 2.36063475490837 | erot = 2.49112677628939 | epot = -21.7173359488816 | etot = -16.8655744176838 -586000 ekin = 3.56583702163526 | erot = 2.02487858259688 | epot = -21.7707868137138 | etot = -16.1800712094817 -587000 ekin = 3.53727585853245 | erot = 1.97258932652022 | epot = -21.7665121756112 | etot = -16.2566469905585 -588000 ekin = 2.82339556293758 | erot = 1.59340504807044 | epot = -21.7545319340973 | etot = -17.3377313230892 -589000 ekin = 2.31627310139818 | erot = 2.20582604523298 | epot = -21.8199173705564 | etot = -17.2978182239252 -590000 ekin = 2.57616671531331 | erot = 1.72768273328208 | epot = -21.8427138199642 | etot = -17.5388643713688 -591000 ekin = 1.91473306171853 | erot = 3.80604384238377 | epot = -21.9351393124188 | etot = -16.2143624083165 -592000 ekin = 2.11222958764659 | erot = 2.84208333850203 | epot = -21.9639458839076 | etot = -17.0096329577589 -593000 ekin = 1.66462149590471 | erot = 2.46217253451012 | epot = -21.9921445323971 | etot = -17.8653505019823 -594000 ekin = 1.86314045588477 | erot = 2.37275936142268 | epot = -22.1149191228505 | etot = -17.879019305543 -595000 ekin = 1.6397125755004 | erot = 2.14970246798561 | epot = -22.2960530768755 | etot = -18.5066380333895 -596000 ekin = 1.86247376576132 | erot = 1.56938095427869 | epot = -22.4014957466218 | etot = -18.9696410265818 -597000 ekin = 2.21073901406701 | erot = 2.3087175693751 | epot = -22.4599242604732 | etot = -17.9404676770311 -598000 ekin = 1.8660134932493 | erot = 3.02311727399813 | epot = -22.5165298316334 | etot = -17.6273990643859 -599000 ekin = 2.86271635930755 | erot = 2.19928854437227 | epot = -22.536599708025 | etot = -17.4745948043452 -600000 ekin = 2.65062163067179 | erot = 2.14533898812782 | epot = -22.4620537969304 | etot = -17.6660931781308 -601000 ekin = 2.97018864875202 | erot = 3.19824090103878 | epot = -22.3271949752462 | etot = -16.1587654254554 -602000 ekin = 2.93416893709001 | erot = 2.68627449040958 | epot = -22.2245183728174 | etot = -16.6040749453178 -603000 ekin = 2.5987545006459 | erot = 2.71301833029978 | epot = -22.1705323477201 | etot = -16.8587595167745 -604000 ekin = 1.79059859762797 | erot = 2.11515305424794 | epot = -22.1931056020217 | etot = -18.2873539501458 -605000 ekin = 1.82914051863722 | erot = 2.27656979248766 | epot = -22.2183915784731 | etot = -18.1126812673482 -606000 ekin = 2.33864125390345 | erot = 2.204164937778 | epot = -22.1617656383863 | etot = -17.6189594467048 -607000 ekin = 2.72666217259876 | erot = 2.97710334336218 | epot = -22.1572786906588 | etot = -16.4535131746978 -608000 ekin = 2.45226937954678 | erot = 2.41232790919961 | epot = -22.1263051367364 | etot = -17.2617078479901 -609000 ekin = 1.91032127854288 | erot = 2.62712516529566 | epot = -22.0127581830193 | etot = -17.4753117391807 -610000 ekin = 3.01319055031108 | erot = 2.17098104720964 | epot = -21.930499629869 | etot = -16.7463280323483 -611000 ekin = 2.44410994437292 | erot = 2.75159061185421 | epot = -21.9258193850468 | etot = -16.7301188288197 -612000 ekin = 2.50271115837173 | erot = 2.16817640692168 | epot = -21.9676183236645 | etot = -17.2967307583711 -613000 ekin = 3.01842230632867 | erot = 2.12784419676567 | epot = -22.0277467117808 | etot = -16.8814802086864 -614000 ekin = 2.25331711369829 | erot = 2.99334048390157 | epot = -22.0701464667307 | etot = -16.8234888691309 -615000 ekin = 1.66376443031995 | erot = 2.63613776051569 | epot = -21.9985978951916 | etot = -17.698695704356 -616000 ekin = 1.89454248699046 | erot = 2.87318355169532 | epot = -22.0041678369047 | etot = -17.2364417982189 -617000 ekin = 2.14789714287838 | erot = 2.51249074123956 | epot = -22.0251474680604 | etot = -17.3647595839425 -618000 ekin = 3.11174934178843 | erot = 2.74374306269141 | epot = -21.980284295602 | etot = -16.1247918911221 -619000 ekin = 3.4103621396818 | erot = 2.10616794159728 | epot = -21.9557959924961 | etot = -16.4392659112171 -620000 ekin = 4.28430989238205 | erot = 2.19572475327593 | epot = -21.9033881020935 | etot = -15.4233534564355 -621000 ekin = 3.095687767491 | erot = 2.55794040804605 | epot = -21.8286763731363 | etot = -16.1750481975993 -622000 ekin = 2.76030419206697 | erot = 2.60754397958254 | epot = -21.7459002641757 | etot = -16.3780520925262 -623000 ekin = 2.87269212022169 | erot = 2.90401311950188 | epot = -21.5853226709314 | etot = -15.8086174312079 -624000 ekin = 2.01889500087931 | erot = 3.41825755609794 | epot = -21.4095311686242 | etot = -15.972378611647 -625000 ekin = 2.87966631754696 | erot = 2.69115421564282 | epot = -21.2859406043045 | etot = -15.7151200711147 -626000 ekin = 2.56087279949319 | erot = 2.15801254335178 | epot = -21.2329175358055 | etot = -16.5140321929605 -627000 ekin = 2.30197939613517 | erot = 2.40176668957968 | epot = -21.2932794652838 | etot = -16.589533379569 -628000 ekin = 2.23988628353727 | erot = 2.75332535542196 | epot = -21.4558642198861 | etot = -16.4626525809268 -629000 ekin = 2.20891060851904 | erot = 1.97036896055008 | epot = -21.6109313731644 | etot = -17.4316518040953 -630000 ekin = 2.48711004105954 | erot = 2.14055508379569 | epot = -21.6286281269544 | etot = -17.0009630020992 -631000 ekin = 2.05035510102044 | erot = 1.78519131042562 | epot = -21.633635046353 | etot = -17.7980886349069 -632000 ekin = 1.65439924450982 | erot = 3.28310987077494 | epot = -21.6999899301469 | etot = -16.7624808148621 -633000 ekin = 2.34657988531209 | erot = 2.34109631044866 | epot = -21.8317647703271 | etot = -17.1440885745664 -634000 ekin = 2.31570267703931 | erot = 2.471293173825 | epot = -21.8814211467029 | etot = -17.0944252958386 -635000 ekin = 1.99068848818426 | erot = 3.35493927676211 | epot = -21.9111632351734 | etot = -16.565535470227 -636000 ekin = 2.50156763858621 | erot = 2.48847742334418 | epot = -21.8752689055209 | etot = -16.8852238435905 -637000 ekin = 2.76558055064046 | erot = 2.80410341825293 | epot = -21.7874464522771 | etot = -16.2177624833837 -638000 ekin = 2.45488734924466 | erot = 2.8151636333562 | epot = -21.8973623385979 | etot = -16.627311355997 -639000 ekin = 1.89221088715375 | erot = 2.13319565970052 | epot = -21.932098303477 | etot = -17.9066917566227 -640000 ekin = 2.12173400886946 | erot = 3.32302167857403 | epot = -21.8808288554835 | etot = -16.43607316804 -641000 ekin = 2.09554541112561 | erot = 2.23098450754965 | epot = -21.9203390995501 | etot = -17.5938091808749 -642000 ekin = 2.28696138506763 | erot = 2.67378976619351 | epot = -21.9723604262127 | etot = -17.0116092749516 -643000 ekin = 2.74450005384908 | erot = 2.20403941809547 | epot = -21.9235240791533 | etot = -16.9749846072087 -644000 ekin = 2.87909523138453 | erot = 3.40688779630215 | epot = -21.9417833997401 | etot = -15.6558003720534 -645000 ekin = 2.38284095628022 | erot = 2.10846397463902 | epot = -21.8306349073152 | etot = -17.3393299763959 -646000 ekin = 2.68568471833193 | erot = 1.80852105367058 | epot = -21.6853054888873 | etot = -17.1910997168848 -647000 ekin = 2.44462012552757 | erot = 2.00446720103468 | epot = -21.4974635292911 | etot = -17.0483762027288 -648000 ekin = 2.22150753159448 | erot = 1.69679185313771 | epot = -21.5947311257684 | etot = -17.6764317410362 -649000 ekin = 2.55943952639506 | erot = 1.77203724563614 | epot = -22.016770390185 | etot = -17.6852936181538 -650000 ekin = 2.72347255721059 | erot = 2.20418229003755 | epot = -22.1594214535889 | etot = -17.2317666063407 -651000 ekin = 2.25383373914402 | erot = 3.26326768595795 | epot = -22.2274805933885 | etot = -16.7103791682865 -652000 ekin = 2.35810253390822 | erot = 2.29591208392312 | epot = -22.2332195197311 | etot = -17.5792049018997 -653000 ekin = 2.06421004499471 | erot = 2.14171845474571 | epot = -22.2265612208312 | etot = -18.0206327210908 -654000 ekin = 2.30460304373657 | erot = 1.85567946278894 | epot = -22.2521914868227 | etot = -18.0919089802972 -655000 ekin = 2.1118882401511 | erot = 1.79072614414008 | epot = -22.2262193909715 | etot = -18.3236050066803 -656000 ekin = 2.44561836830366 | erot = 2.32567811025774 | epot = -22.187237628634 | etot = -17.4159411500726 -657000 ekin = 2.45751083141108 | erot = 2.86439216413737 | epot = -22.1805503246548 | etot = -16.8586473291064 -658000 ekin = 2.49955432693124 | erot = 2.85472680235229 | epot = -22.1390040132353 | etot = -16.7847228839518 -659000 ekin = 3.37980090980362 | erot = 2.77552992994233 | epot = -21.9898923341708 | etot = -15.8345614944248 -660000 ekin = 2.6941462621918 | erot = 1.99094454704572 | epot = -21.839770569098 | etot = -17.1546797598605 -661000 ekin = 2.21049176877593 | erot = 2.52393650500611 | epot = -21.6857326790217 | etot = -16.9513044052396 -662000 ekin = 2.06962867519899 | erot = 2.53976085175022 | epot = -21.6239147287108 | etot = -17.0145252017615 -663000 ekin = 2.27770295544224 | erot = 2.30124717941155 | epot = -21.5870186127932 | etot = -17.0080684779394 -664000 ekin = 2.39061717453214 | erot = 1.87616423363736 | epot = -21.4930500427881 | etot = -17.2262686346186 -665000 ekin = 2.6692440512318 | erot = 2.29240983153227 | epot = -21.4402310096657 | etot = -16.4785771269017 -666000 ekin = 1.66318176263893 | erot = 2.30827907651666 | epot = -21.3477804932103 | etot = -17.3763196540547 -667000 ekin = 1.65573830146343 | erot = 2.8261361193353 | epot = -21.2651811028886 | etot = -16.7833066820899 -668000 ekin = 2.50126196238916 | erot = 3.29062396521941 | epot = -21.1310768281354 | etot = -15.3391909005268 -669000 ekin = 1.61008562219097 | erot = 2.65727107854378 | epot = -21.0513800034041 | etot = -16.7840233026694 -670000 ekin = 2.21851826153844 | erot = 2.60770568109396 | epot = -20.9727942140714 | etot = -16.146570271439 -671000 ekin = 2.25905318343359 | erot = 2.1596549557503 | epot = -20.920836534986 | etot = -16.5021283958021 -672000 ekin = 1.93426342346647 | erot = 1.65365047668441 | epot = -20.8333028169839 | etot = -17.245388916833 -673000 ekin = 1.880896686753 | erot = 2.07483128120029 | epot = -20.79952620348 | etot = -16.8437982355267 -674000 ekin = 2.067834680573 | erot = 2.16234064938725 | epot = -20.8176950919606 | etot = -16.5875197620003 -675000 ekin = 2.03952283590142 | erot = 2.48129689359269 | epot = -20.8297865902612 | etot = -16.3089668607671 -676000 ekin = 2.44687523374789 | erot = 2.77932995735253 | epot = -20.8513819036484 | etot = -15.625176712548 -677000 ekin = 2.18851088067448 | erot = 2.61928925664188 | epot = -20.8589021998565 | etot = -16.0511020625401 -678000 ekin = 2.13451298865477 | erot = 2.78742961560771 | epot = -20.7380850837789 | etot = -15.8161424795164 -679000 ekin = 2.15556981522704 | erot = 2.17593910434841 | epot = -20.629255081746 | etot = -16.2977461621705 -680000 ekin = 2.07717451414439 | erot = 2.68436897198808 | epot = -20.6512705044544 | etot = -15.889727018322 -681000 ekin = 2.16836766753576 | erot = 1.8266629484308 | epot = -20.7392652191905 | etot = -16.744234603224 -682000 ekin = 3.01810965188601 | erot = 2.39774897550359 | epot = -20.7185667085479 | etot = -15.3027080811583 -683000 ekin = 2.84169666492797 | erot = 2.09885122074905 | epot = -20.7261705834807 | etot = -15.7856226978037 -684000 ekin = 1.96250352869369 | erot = 2.99543980855395 | epot = -20.769704567373 | etot = -15.8117612301254 -685000 ekin = 1.50086016290166 | erot = 2.04478648729578 | epot = -20.778895252848 | etot = -17.2332486026506 -686000 ekin = 2.30092983530379 | erot = 2.55442118756322 | epot = -20.7673358731011 | etot = -15.9119848502341 -687000 ekin = 1.86053862979304 | erot = 2.84846934037477 | epot = -20.7009117540898 | etot = -15.9919037839219 -688000 ekin = 2.56859020075851 | erot = 2.23263295871679 | epot = -20.6563366249256 | etot = -15.8551134654503 -689000 ekin = 2.74930141700632 | erot = 2.68327386026121 | epot = -20.8092642099637 | etot = -15.3766889326962 -690000 ekin = 2.67477310841299 | erot = 2.52397256899157 | epot = -21.0730303416649 | etot = -15.8742846642604 -691000 ekin = 2.28465281003007 | erot = 2.52273866559284 | epot = -21.2401157605126 | etot = -16.4327242848897 -692000 ekin = 2.42087744380445 | erot = 3.24812320332686 | epot = -21.2665776826931 | etot = -15.5975770355618 -693000 ekin = 2.37642605279042 | erot = 2.99546830568892 | epot = -21.3330277418611 | etot = -15.9611333833818 -694000 ekin = 2.69750178365984 | erot = 2.53085866970816 | epot = -21.521485598392 | etot = -16.293125145024 -695000 ekin = 2.49230316198816 | erot = 1.18105864485318 | epot = -21.6959912399269 | etot = -18.0226294330856 -696000 ekin = 1.86075498586631 | erot = 1.46501529683133 | epot = -21.6808441671222 | etot = -18.3550738844245 -697000 ekin = 2.40460770445908 | erot = 2.10461647488795 | epot = -21.7143559347048 | etot = -17.2051317553578 -698000 ekin = 2.32098148261586 | erot = 1.91506962097517 | epot = -21.7787361369849 | etot = -17.5426850333939 -699000 ekin = 2.44943497732062 | erot = 2.56143482106644 | epot = -21.7638026578475 | etot = -16.7529328594605 -700000 ekin = 2.13119890669415 | erot = 2.28802336161955 | epot = -21.6714710604343 | etot = -17.2522487921206 -701000 ekin = 2.1501316931424 | erot = 2.18565847708908 | epot = -21.5488216255628 | etot = -17.2130314553313 -702000 ekin = 1.57482438035703 | erot = 1.99931097090509 | epot = -21.5047640382371 | etot = -17.930628686975 -703000 ekin = 2.08829522236785 | erot = 2.17557396869524 | epot = -21.5242713758433 | etot = -17.2604021847802 -704000 ekin = 2.82144699483839 | erot = 1.94479401958833 | epot = -21.5462466947694 | etot = -16.7800056803427 -705000 ekin = 2.81019786745821 | erot = 2.16662483548889 | epot = -21.497690476826 | etot = -16.5208677738789 -706000 ekin = 1.97639068263159 | erot = 2.31468002405233 | epot = -21.494117475981 | etot = -17.2030467692971 -707000 ekin = 1.90740387464487 | erot = 2.04436544372038 | epot = -21.5505486138141 | etot = -17.5987792954489 -708000 ekin = 2.4927128838246 | erot = 2.15829540621564 | epot = -21.5728746117359 | etot = -16.9218663216957 -709000 ekin = 2.89296518644075 | erot = 2.58120965850486 | epot = -21.6152997801578 | etot = -16.1411249352122 -710000 ekin = 2.18515172086139 | erot = 2.27924743097099 | epot = -21.5865916502444 | etot = -17.122192498412 -711000 ekin = 2.31589231212299 | erot = 1.401439259779 | epot = -21.6089597508522 | etot = -17.8916281789502 -712000 ekin = 2.55835611026778 | erot = 2.27281573655803 | epot = -21.7227687229585 | etot = -16.8915968761327 -713000 ekin = 1.95615391137192 | erot = 2.31806852238961 | epot = -21.8059432402922 | etot = -17.5317208065307 -714000 ekin = 2.56238583099812 | erot = 2.10850361056243 | epot = -21.8681675013086 | etot = -17.1972780597481 -715000 ekin = 2.4232111465345 | erot = 3.74023135295618 | epot = -21.8498336266088 | etot = -15.6863911271181 -716000 ekin = 2.83316600532177 | erot = 2.84850242081139 | epot = -21.7640231598546 | etot = -16.0823547337214 -717000 ekin = 3.45113934412559 | erot = 3.205984621772 | epot = -21.667790662391 | etot = -15.0106666964934 -718000 ekin = 3.10736232683018 | erot = 3.94031338601798 | epot = -21.5629179727886 | etot = -14.5152422599405 -719000 ekin = 2.38564322644681 | erot = 2.9508981175584 | epot = -21.5481188237003 | etot = -16.211577479695 -720000 ekin = 2.22543420991222 | erot = 3.14305432696275 | epot = -21.5381615962024 | etot = -16.1696730593274 -721000 ekin = 1.71709109813907 | erot = 2.2393943036399 | epot = -21.4645851946691 | etot = -17.5080997928901 -722000 ekin = 1.93213958129582 | erot = 2.81573218276728 | epot = -21.4896847080113 | etot = -16.7418129439482 -723000 ekin = 2.3814534534689 | erot = 2.55666957995949 | epot = -21.4374887927968 | etot = -16.4993657593684 -724000 ekin = 1.74740284448188 | erot = 2.45556175689041 | epot = -21.4125175551609 | etot = -17.2095529537886 -725000 ekin = 2.29233638352032 | erot = 2.9526701477774 | epot = -21.4751392844086 | etot = -16.2301327531109 -726000 ekin = 1.63503646092183 | erot = 2.30649262262118 | epot = -21.5156851039583 | etot = -17.5741560204153 -727000 ekin = 2.46705454176008 | erot = 3.19802987014479 | epot = -21.5382715508197 | etot = -15.8731871389148 -728000 ekin = 2.21709576272191 | erot = 2.16616227421247 | epot = -21.5244744557248 | etot = -17.1412164187904 -729000 ekin = 1.89396537247993 | erot = 1.66596987620968 | epot = -21.5644109232526 | etot = -18.004475674563 -730000 ekin = 1.78155182892059 | erot = 2.15399661961712 | epot = -21.5594738957829 | etot = -17.6239254472452 -731000 ekin = 2.16713092512296 | erot = 2.96875570154115 | epot = -21.4952326145865 | etot = -16.3593459879224 -732000 ekin = 2.40927355189018 | erot = 2.27189990077001 | epot = -21.3831563581627 | etot = -16.7019829055025 -733000 ekin = 3.04824198143783 | erot = 2.57289903054808 | epot = -21.429005165309 | etot = -15.8078641533231 -734000 ekin = 2.36703883022854 | erot = 2.04468815017472 | epot = -21.4926214065432 | etot = -17.0808944261399 -735000 ekin = 2.13292788677937 | erot = 1.55097035487249 | epot = -21.5455592190822 | etot = -17.8616609774303 -736000 ekin = 2.13562110082196 | erot = 3.45795834862289 | epot = -21.6515763333194 | etot = -16.0579968838746 -737000 ekin = 1.73550703692746 | erot = 3.58781244645386 | epot = -21.6785680654269 | etot = -16.3552485820456 -738000 ekin = 2.0113668076702 | erot = 2.50533140705365 | epot = -21.7068415263434 | etot = -17.1901433116196 -739000 ekin = 1.85122466968334 | erot = 2.19323904324284 | epot = -21.7211705032463 | etot = -17.6767067903201 -740000 ekin = 2.84677298867338 | erot = 2.79086338446698 | epot = -21.7460997683893 | etot = -16.108463395249 -741000 ekin = 2.47281769013275 | erot = 2.90867674862121 | epot = -21.8038806031312 | etot = -16.4223861643773 -742000 ekin = 2.74212748781964 | erot = 3.26601844940294 | epot = -21.9417105639309 | etot = -15.9335646267083 -743000 ekin = 2.23337436613032 | erot = 3.2075209993525 | epot = -22.0769938861091 | etot = -16.6360985206263 -744000 ekin = 2.0100758296396 | erot = 3.7920839882707 | epot = -22.1581491314472 | etot = -16.3559893135369 -745000 ekin = 3.14168435406401 | erot = 2.32756039064278 | epot = -22.155279170971 | etot = -16.6860344262642 -746000 ekin = 2.96147960587595 | erot = 2.6491977864153 | epot = -22.131657657659 | etot = -16.5209802653678 -747000 ekin = 2.31713973406909 | erot = 2.05388385027237 | epot = -22.1362115743712 | etot = -17.7651879900298 -748000 ekin = 2.36228107661837 | erot = 2.41530550223612 | epot = -22.1703943251347 | etot = -17.3928077462802 -749000 ekin = 2.07006713072585 | erot = 2.7743291960411 | epot = -22.1708421357978 | etot = -17.3264458090308 -750000 ekin = 1.65834656870048 | erot = 2.38415657369843 | epot = -22.2465520170919 | etot = -18.204048874693 -751000 ekin = 1.79302728344389 | erot = 2.82710216006102 | epot = -22.3488339479635 | etot = -17.7287045044586 -752000 ekin = 1.35555517803007 | erot = 1.4601978358921 | epot = -22.4342877547318 | etot = -19.6185347408097 -753000 ekin = 1.88586262445723 | erot = 2.44014879801272 | epot = -22.3837690917336 | etot = -18.0577576692637 -754000 ekin = 1.74745498380874 | erot = 2.73612011854202 | epot = -22.2852965474799 | etot = -17.8017214451291 -755000 ekin = 2.39590781949903 | erot = 2.41019902787153 | epot = -22.2066358684386 | etot = -17.400529021068 -756000 ekin = 1.83745653598817 | erot = 2.79024351605602 | epot = -22.133592240187 | etot = -17.5058921881428 -757000 ekin = 1.97281200687049 | erot = 2.57792722235947 | epot = -22.0604464398181 | etot = -17.5097072105881 -758000 ekin = 1.18945619136922 | erot = 2.72372183682493 | epot = -21.9899494795137 | etot = -18.0767714513196 -759000 ekin = 2.16230453116658 | erot = 1.39722896511083 | epot = -22.0003304659983 | etot = -18.4407969697209 -760000 ekin = 2.57253050230033 | erot = 2.33269711137816 | epot = -22.0357457302398 | etot = -17.1305181165613 -761000 ekin = 2.08545216810508 | erot = 2.24940559703297 | epot = -22.1132097744114 | etot = -17.7783520092733 -762000 ekin = 2.13509249172208 | erot = 1.66078369856518 | epot = -22.1380840935026 | etot = -18.3422079032154 -763000 ekin = 2.42851727622126 | erot = 3.36016749294485 | epot = -22.2079173436288 | etot = -16.4192325744626 -764000 ekin = 2.84703530894743 | erot = 2.79172375883346 | epot = -22.2143624032421 | etot = -16.5756033354612 -765000 ekin = 1.81325658345262 | erot = 2.77448180912351 | epot = -22.1194010453623 | etot = -17.5316626527862 -766000 ekin = 2.64831101430988 | erot = 2.31381649708591 | epot = -21.9919179324216 | etot = -17.0297904210258 -767000 ekin = 2.58949745571041 | erot = 2.86718473216887 | epot = -21.9087370669524 | etot = -16.4520548790732 -768000 ekin = 1.86313167956692 | erot = 2.78552244417216 | epot = -21.9381577980074 | etot = -17.2895036742683 -769000 ekin = 2.40162376419982 | erot = 2.31402374045874 | epot = -22.0373843590673 | etot = -17.3217368544087 -770000 ekin = 2.49146487205159 | erot = 3.23101926076329 | epot = -22.1439576198693 | etot = -16.4214734870544 -771000 ekin = 2.3322633774286 | erot = 2.27787220200643 | epot = -22.1812213688414 | etot = -17.5710857894063 -772000 ekin = 2.28990016215835 | erot = 2.99389364569334 | epot = -22.2765115340955 | etot = -16.9927177262438 -773000 ekin = 2.23002457595115 | erot = 1.82240115552767 | epot = -22.3379686916384 | etot = -18.2855429601596 -774000 ekin = 2.82350297312971 | erot = 2.21054815770296 | epot = -22.331524297742 | etot = -17.2974731669094 -775000 ekin = 1.82305982105504 | erot = 1.8710033654222 | epot = -22.2729891281483 | etot = -18.5789259416711 -776000 ekin = 1.39169167990076 | erot = 3.16027505319294 | epot = -22.2459295451277 | etot = -17.6939628120339 -777000 ekin = 1.6265637770548 | erot = 2.80881827044758 | epot = -22.1611617112313 | etot = -17.7257796637289 -778000 ekin = 1.49436478903863 | erot = 2.24161236856228 | epot = -22.1732646444852 | etot = -18.4372874868843 -779000 ekin = 1.88107404119766 | erot = 1.90732846459751 | epot = -22.2125828989309 | etot = -18.4241803931357 -780000 ekin = 1.70209634464212 | erot = 2.30515299210351 | epot = -22.2800747799125 | etot = -18.2728254431668 -781000 ekin = 2.12615575710868 | erot = 2.56065358398065 | epot = -22.3657963731658 | etot = -17.6789870320765 -782000 ekin = 2.60319344794517 | erot = 1.95716880667361 | epot = -22.278889588664 | etot = -17.7185273340452 -783000 ekin = 2.19489638548848 | erot = 2.9003350616753 | epot = -22.2004563501245 | etot = -17.1052249029607 -784000 ekin = 2.84914111009349 | erot = 2.24051018422877 | epot = -22.2093010900996 | etot = -17.1196497957773 -785000 ekin = 3.14240765153577 | erot = 2.92860772919915 | epot = -22.2500274240077 | etot = -16.1790120432728 -786000 ekin = 2.83372300736036 | erot = 3.44593690351847 | epot = -22.2923595270368 | etot = -16.0126996161579 -787000 ekin = 2.41074903520556 | erot = 3.01381650302091 | epot = -22.2329745868673 | etot = -16.8084090486409 -788000 ekin = 1.99557665602945 | erot = 2.01600225895996 | epot = -22.1996915458458 | etot = -18.1881126308564 -789000 ekin = 2.46258971641134 | erot = 2.27406771625315 | epot = -22.1314921413931 | etot = -17.3948347087286 -790000 ekin = 3.5794195002921 | erot = 2.82440864812442 | epot = -22.0691321886934 | etot = -15.6653040402769 -791000 ekin = 3.1240271028451 | erot = 2.42401718962738 | epot = -22.0808685046086 | etot = -16.5328242121361 -792000 ekin = 3.95429056548242 | erot = 1.97241939137156 | epot = -22.0156932891881 | etot = -16.0889833323341 -793000 ekin = 2.26828416500901 | erot = 2.58677202552917 | epot = -21.9219598803777 | etot = -17.0669036898395 -794000 ekin = 2.16106559150924 | erot = 2.4431093127412 | epot = -21.7619518452423 | etot = -17.1577769409919 -795000 ekin = 1.62519700428841 | erot = 2.41826691867446 | epot = -21.6012749849542 | etot = -17.5578110619913 -796000 ekin = 2.18377144801669 | erot = 2.13093440679002 | epot = -21.4820337714693 | etot = -17.1673279166626 -797000 ekin = 1.81427862345352 | erot = 1.99534051513422 | epot = -21.473919591557 | etot = -17.6643004529692 -798000 ekin = 2.22012195132989 | erot = 2.51363796316556 | epot = -21.5008270155092 | etot = -16.7670671010137 -799000 ekin = 1.88984581553594 | erot = 2.87047971528298 | epot = -21.4708608053325 | etot = -16.7105352745136 -800000 ekin = 2.14235800297793 | erot = 2.35196377273804 | epot = -21.3792596865245 | etot = -16.8849379108086 -801000 ekin = 1.84302686949433 | erot = 1.65480855802627 | epot = -21.2211741734437 | etot = -17.7233387459231 -802000 ekin = 2.20305615004887 | erot = 2.22355768328246 | epot = -21.1073599995259 | etot = -16.6807461661946 -803000 ekin = 2.64836814873033 | erot = 1.90761871804861 | epot = -21.0752041885471 | etot = -16.5192173217681 -804000 ekin = 2.34495845479317 | erot = 2.89112045330492 | epot = -21.0176734836814 | etot = -15.7815945755833 -805000 ekin = 1.79915640284781 | erot = 2.71685844764874 | epot = -20.8858433761952 | etot = -16.3698285256987 -806000 ekin = 1.74992507845556 | erot = 2.08517047523252 | epot = -20.8503301901419 | etot = -17.0152346364538 -807000 ekin = 1.57172452594495 | erot = 1.70422569898767 | epot = -20.9092333967052 | etot = -17.6332831717726 -808000 ekin = 2.08106901002531 | erot = 2.40367065218829 | epot = -20.9858691795981 | etot = -16.5011295173845 -809000 ekin = 2.61736488835992 | erot = 1.51251405170843 | epot = -20.9790910298502 | etot = -16.8492120897818 -810000 ekin = 3.07344763503492 | erot = 2.65428122600393 | epot = -20.896297890317 | etot = -15.1685690292781 -811000 ekin = 3.02889983101699 | erot = 3.61686315729188 | epot = -20.939661602879 | etot = -14.2938986145701 -812000 ekin = 2.13832655324419 | erot = 2.7919099294265 | epot = -21.0260005012597 | etot = -16.095764018589 -813000 ekin = 2.19077235410927 | erot = 3.16158040032407 | epot = -21.2169108164964 | etot = -15.864558062063 -814000 ekin = 1.70775111413747 | erot = 2.98436840501864 | epot = -21.308951189013 | etot = -16.6168316698569 -815000 ekin = 2.14630779714624 | erot = 2.27335416843265 | epot = -21.3099230783926 | etot = -16.8902611128137 -816000 ekin = 2.70331501775258 | erot = 1.53093796189123 | epot = -21.3384418834226 | etot = -17.1041889037787 -817000 ekin = 2.55738086811903 | erot = 2.58558173150041 | epot = -21.4691891608916 | etot = -16.3262265612721 -818000 ekin = 2.27829786328906 | erot = 2.260897256821 | epot = -21.5162183667694 | etot = -16.9770232466593 -819000 ekin = 2.10478260130361 | erot = 3.02380855832958 | epot = -21.5292309310153 | etot = -16.4006397713821 -820000 ekin = 2.50608188233135 | erot = 2.71783485224717 | epot = -21.5036816055507 | etot = -16.2797648709722 -821000 ekin = 2.62609848062628 | erot = 2.55164634943843 | epot = -21.4787661851639 | etot = -16.3010213550992 -822000 ekin = 3.63941681915299 | erot = 2.2024689491713 | epot = -21.4688230156577 | etot = -15.6269372473334 -823000 ekin = 3.58953515450024 | erot = 2.73556206545622 | epot = -21.4650227341942 | etot = -15.1399255142377 -824000 ekin = 4.11304720722591 | erot = 3.29174595135478 | epot = -21.4062011377905 | etot = -14.0014079792098 -825000 ekin = 2.90620097853795 | erot = 3.46409084826251 | epot = -21.2436944546109 | etot = -14.8734026278104 -826000 ekin = 1.7218843819517 | erot = 1.97028277378147 | epot = -21.0473904580338 | etot = -17.3552233023006 -827000 ekin = 1.9124069409458 | erot = 2.55760488338654 | epot = -20.9206700763424 | etot = -16.45065825201 -828000 ekin = 2.38145056979363 | erot = 2.55544957149179 | epot = -20.8204865756542 | etot = -15.8835864343688 -829000 ekin = 2.24733826946605 | erot = 1.78474837345225 | epot = -20.7084449579387 | etot = -16.6763583150204 -830000 ekin = 2.52795893691036 | erot = 2.3414672428271 | epot = -20.5883731027638 | etot = -15.7189469230263 -831000 ekin = 2.68310001004753 | erot = 2.07407005901147 | epot = -20.4364451382899 | etot = -15.6792750692309 -832000 ekin = 2.67323424264011 | erot = 2.02167788192501 | epot = -20.3691783993746 | etot = -15.6742662748095 -833000 ekin = 2.55071664949192 | erot = 2.59972899624768 | epot = -20.3036213925319 | etot = -15.1531757467923 -834000 ekin = 2.87089088359563 | erot = 2.32463192225235 | epot = -20.2984653371648 | etot = -15.1029425313168 -835000 ekin = 2.77558903596269 | erot = 2.73757154391998 | epot = -20.4022293845422 | etot = -14.8890688046595 -836000 ekin = 2.57713146919654 | erot = 2.85322310545494 | epot = -20.5403137141641 | etot = -15.1099591395126 -837000 ekin = 1.78075406754283 | erot = 1.97503243561096 | epot = -20.5889142070484 | etot = -16.8331277038946 -838000 ekin = 1.98032617531701 | erot = 2.79829467073938 | epot = -20.6049667376349 | etot = -15.8263458915785 -839000 ekin = 2.0003179521848 | erot = 2.70198331564816 | epot = -20.5921495833285 | etot = -15.8898483154956 -840000 ekin = 1.70031236242703 | erot = 2.95685689490569 | epot = -20.6678372916037 | etot = -16.010668034271 -841000 ekin = 2.77705100359314 | erot = 2.84742847205068 | epot = -20.7929304121764 | etot = -15.1684509365326 -842000 ekin = 2.54393458307436 | erot = 2.87172695192628 | epot = -20.8173418291016 | etot = -15.401680294101 -843000 ekin = 2.00273625390939 | erot = 2.63437491598434 | epot = -20.8053999188197 | etot = -16.168288748926 -844000 ekin = 1.52900749569349 | erot = 1.92882434140972 | epot = -20.8427655387949 | etot = -17.3849337016917 -845000 ekin = 2.27176799938834 | erot = 2.308436365406 | epot = -20.9384881501646 | etot = -16.3582837853702 -846000 ekin = 2.06718804989496 | erot = 2.33108662324979 | epot = -21.0085032159671 | etot = -16.6102285428223 -847000 ekin = 2.457310325364 | erot = 2.64112097293887 | epot = -20.9624761048838 | etot = -15.8640448065809 -848000 ekin = 2.13894899278459 | erot = 1.46487099434192 | epot = -20.9909626022984 | etot = -17.3871426151719 -849000 ekin = 2.0007946308419 | erot = 2.48568109050423 | epot = -20.9995492646628 | etot = -16.5130735433167 -850000 ekin = 2.54186297995285 | erot = 2.66929613872207 | epot = -20.9906717645298 | etot = -15.7795126458549 -851000 ekin = 2.16443404123472 | erot = 2.92830981454153 | epot = -20.9932718794597 | etot = -15.9005280236835 -852000 ekin = 2.48255398040851 | erot = 2.46238001266594 | epot = -21.018749118108 | etot = -16.0738151250335 -853000 ekin = 2.4154146701692 | erot = 2.97520224443384 | epot = -20.9598722543997 | etot = -15.5692553397967 -854000 ekin = 2.35150751079562 | erot = 2.85453387569364 | epot = -20.8693696367608 | etot = -15.6633282502715 -855000 ekin = 2.36749640703667 | erot = 2.06753408358231 | epot = -20.8980197782033 | etot = -16.4629892875844 -856000 ekin = 2.52164598863741 | erot = 2.75265020302048 | epot = -20.800830948998 | etot = -15.5265347573401 -857000 ekin = 2.55862872070476 | erot = 3.03030828592915 | epot = -20.6910887919773 | etot = -15.1021517853434 -858000 ekin = 3.12628251408762 | erot = 2.14554604261068 | epot = -20.6394579492303 | etot = -15.367629392532 -859000 ekin = 2.91259413572112 | erot = 2.23773675238282 | epot = -20.6611486479508 | etot = -15.5108177598468 -860000 ekin = 2.88318377110752 | erot = 1.51972062646443 | epot = -20.6828066069552 | etot = -16.2799022093832 -861000 ekin = 2.33529167415754 | erot = 2.8511661779126 | epot = -20.6796212139896 | etot = -15.4931633619195 -862000 ekin = 3.06091745354043 | erot = 1.86960550588563 | epot = -20.7257485328209 | etot = -15.7952255733948 -863000 ekin = 2.88295223464283 | erot = 1.77743902656173 | epot = -20.8340328987095 | etot = -16.1736416375049 -864000 ekin = 2.95602292127632 | erot = 2.65056410715308 | epot = -21.0162954561449 | etot = -15.4097084277155 -865000 ekin = 3.3172549369506 | erot = 2.24347319046513 | epot = -21.1441095096618 | etot = -15.583381382246 -866000 ekin = 2.8446879555804 | erot = 3.16802464112884 | epot = -21.2275167371631 | etot = -15.2148041404539 -867000 ekin = 2.74149808612436 | erot = 3.09628634794253 | epot = -21.2140642048228 | etot = -15.3762797707559 -868000 ekin = 2.1914148486481 | erot = 2.23765996064103 | epot = -21.1661691183493 | etot = -16.7370943090602 -869000 ekin = 2.92726848075923 | erot = 2.49663936074754 | epot = -21.1109612585255 | etot = -15.6870534170188 -870000 ekin = 2.47986538741064 | erot = 2.11907230969516 | epot = -21.0900293946684 | etot = -16.4910916975626 -871000 ekin = 2.18342640526418 | erot = 2.37474045896627 | epot = -20.9804914418025 | etot = -16.422324577572 -872000 ekin = 1.52873571215978 | erot = 2.08908078804673 | epot = -20.9343176993391 | etot = -17.3165011991326 -873000 ekin = 1.39281578471524 | erot = 2.29034780878958 | epot = -21.0007866828842 | etot = -17.3176230893794 -874000 ekin = 1.40786554880768 | erot = 2.7700797003235 | epot = -21.1600842742429 | etot = -16.9821390251117 -875000 ekin = 1.18320018517441 | erot = 2.73058842883511 | epot = -21.2959059488291 | etot = -17.3821173348196 -876000 ekin = 1.8300189393038 | erot = 2.99586941144886 | epot = -21.3298635968752 | etot = -16.5039752461226 -877000 ekin = 2.38032906471076 | erot = 2.03722695211226 | epot = -21.415279075283 | etot = -16.99772305846 -878000 ekin = 2.12938516841269 | erot = 1.75666654131942 | epot = -21.412657760354 | etot = -17.5266060506219 -879000 ekin = 2.23837299177367 | erot = 2.71307243504656 | epot = -21.4006541150457 | etot = -16.4492086882254 -880000 ekin = 2.68032631557358 | erot = 2.78439945590096 | epot = -21.4462782448912 | etot = -15.9815524734167 -881000 ekin = 2.86810525851389 | erot = 2.35959915589953 | epot = -21.4314549447334 | etot = -16.20375053032 -882000 ekin = 2.33172283615115 | erot = 2.17176020371465 | epot = -21.369535469283 | etot = -16.8660524294172 -883000 ekin = 2.36331150998289 | erot = 1.97634374053965 | epot = -21.1748990104138 | etot = -16.8352437598913 -884000 ekin = 2.53782271833829 | erot = 2.25243670168426 | epot = -21.0795767771653 | etot = -16.2893173571427 -885000 ekin = 2.86057103069744 | erot = 2.27462544190307 | epot = -21.0782171958266 | etot = -15.9430207232261 -886000 ekin = 3.17034195996096 | erot = 1.74832646729411 | epot = -21.1280719510453 | etot = -16.2094035237903 -887000 ekin = 2.66023408534638 | erot = 2.49426802108018 | epot = -21.1909579488462 | etot = -16.0364558424197 -888000 ekin = 2.14156056158803 | erot = 2.83065920295554 | epot = -21.2749898508176 | etot = -16.302770086274 -889000 ekin = 2.13776380125426 | erot = 2.19994227158627 | epot = -21.1902576201104 | etot = -16.8525515472698 -890000 ekin = 1.76446650263826 | erot = 2.97354753014624 | epot = -21.2518724314555 | etot = -16.513858398671 -891000 ekin = 1.64433607192947 | erot = 2.28044235221046 | epot = -21.375947191058 | etot = -17.4511687669181 -892000 ekin = 1.97381907006142 | erot = 2.35969977765342 | epot = -21.5200869372681 | etot = -17.1865680895533 -893000 ekin = 1.77998159671209 | erot = 1.83959134574388 | epot = -21.5960425863495 | etot = -17.9764696438935 -894000 ekin = 2.8098996128374 | erot = 2.80337844303784 | epot = -21.6896955865519 | etot = -16.0764175306767 -895000 ekin = 2.03570642281182 | erot = 2.73641442629083 | epot = -21.77632807541 | etot = -17.0042072263074 -896000 ekin = 1.6670401968188 | erot = 2.55842313387756 | epot = -21.9079691828366 | etot = -17.6825058521402 -897000 ekin = 1.79364820755772 | erot = 2.35937074837062 | epot = -22.0466195733302 | etot = -17.8936006174018 -898000 ekin = 1.8410334890959 | erot = 2.41596980112091 | epot = -22.0792153246985 | etot = -17.8222120344817 -899000 ekin = 1.6644807831865 | erot = 3.06295573986189 | epot = -22.0050930291629 | etot = -17.2776565061145 -900000 ekin = 2.15301263014261 | erot = 2.62503812958041 | epot = -21.9769631774149 | etot = -17.1989124176919 -901000 ekin = 2.4332352507602 | erot = 2.69661561775584 | epot = -22.0455467285607 | etot = -16.9156958600446 -902000 ekin = 2.57983518470479 | erot = 2.40634661051273 | epot = -22.0504126836938 | etot = -17.0642308884763 -903000 ekin = 2.38804084084237 | erot = 2.40369143268286 | epot = -22.0548572254259 | etot = -17.2631249519006 -904000 ekin = 1.9975679938241 | erot = 3.15736733739655 | epot = -22.0783783499621 | etot = -16.9234430187414 -905000 ekin = 2.28042135995783 | erot = 2.20746001153526 | epot = -22.092475444409 | etot = -17.6045940729159 -906000 ekin = 2.49914497220397 | erot = 1.67106173041058 | epot = -22.064929274197 | etot = -17.8947225715825 -907000 ekin = 2.34170753461351 | erot = 2.16830189815579 | epot = -21.9182395193391 | etot = -17.4082300865698 -908000 ekin = 2.83101675354561 | erot = 2.39226452568029 | epot = -21.9393923471478 | etot = -16.7161110679219 -909000 ekin = 3.13519044247879 | erot = 2.07053636961477 | epot = -22.044039894957 | etot = -16.8383130828635 -910000 ekin = 2.91492350277448 | erot = 3.54269221448406 | epot = -22.1774209001616 | etot = -15.7198051829031 -911000 ekin = 1.86299522014884 | erot = 2.75425299355676 | epot = -22.2318842654016 | etot = -17.614636051696 -912000 ekin = 2.64270620869814 | erot = 1.86916034984856 | epot = -22.2816929482531 | etot = -17.7698263897064 -913000 ekin = 2.45835259040075 | erot = 2.03343540339216 | epot = -22.4051980318983 | etot = -17.9134100381054 -914000 ekin = 2.01630257583654 | erot = 3.01931541129968 | epot = -22.505580829989 | etot = -17.4699628428528 -915000 ekin = 2.73550820750709 | erot = 2.14051989379167 | epot = -22.5067223019054 | etot = -17.6306942006067 -916000 ekin = 2.38833694849903 | erot = 3.26236542376324 | epot = -22.5299732656691 | etot = -16.8792708934068 -917000 ekin = 2.21211072529668 | erot = 2.24425221182157 | epot = -22.5175498112378 | etot = -18.0611868741195 -918000 ekin = 2.11721632678553 | erot = 2.05681940825278 | epot = -22.4485798442658 | etot = -18.2745441092275 -919000 ekin = 2.6606540164524 | erot = 2.41853759346261 | epot = -22.4819256778216 | etot = -17.4027340679066 -920000 ekin = 3.26471044916532 | erot = 2.75531911342507 | epot = -22.5858600689149 | etot = -16.5658305063245 -921000 ekin = 2.72028388628926 | erot = 1.96960596371279 | epot = -22.639440275186 | etot = -17.949550425184 -922000 ekin = 1.43428549123066 | erot = 1.52428475569853 | epot = -22.6914991306332 | etot = -19.732928883704 -923000 ekin = 1.67603986848274 | erot = 1.86522020655461 | epot = -22.7510571233686 | etot = -19.2097970483312 -924000 ekin = 2.15000311118185 | erot = 1.53327070095754 | epot = -22.722341324193 | etot = -19.0390675120536 -925000 ekin = 2.27769316315993 | erot = 1.35582914777291 | epot = -22.6317669747038 | etot = -18.9982446637709 -926000 ekin = 2.00370753803371 | erot = 2.07123237010035 | epot = -22.5811533157097 | etot = -18.5062134075756 -927000 ekin = 2.51631428248841 | erot = 1.98711239136866 | epot = -22.6957752134474 | etot = -18.1923485395903 -928000 ekin = 2.57502157703452 | erot = 2.51449316644154 | epot = -22.8486668477058 | etot = -17.7591521042298 -929000 ekin = 2.66015175923782 | erot = 1.82991995656989 | epot = -22.8894816710891 | etot = -18.3994099552814 -930000 ekin = 2.41758548277495 | erot = 2.00977019739401 | epot = -22.9023129289068 | etot = -18.4749572487379 -931000 ekin = 3.01936517399357 | erot = 2.11115283295648 | epot = -22.8598478032752 | etot = -17.7293297963251 -932000 ekin = 2.34904883629147 | erot = 1.8713492953404 | epot = -22.900230384769 | etot = -18.6798322531371 -933000 ekin = 2.16775611540091 | erot = 2.8379626481367 | epot = -22.9075292968864 | etot = -17.9018105333488 -934000 ekin = 2.17428610858913 | erot = 2.118912762995 | epot = -22.9275911153101 | etot = -18.634392243726 -935000 ekin = 2.35380058127246 | erot = 2.22719757040087 | epot = -22.9178791070039 | etot = -18.3368809553305 -936000 ekin = 2.29398857252167 | erot = 2.52122883801966 | epot = -23.0254587453495 | etot = -18.2102413348082 -937000 ekin = 2.32405492839276 | erot = 2.82571975062451 | epot = -23.1134869099966 | etot = -17.9637122309793 -938000 ekin = 2.46190818228192 | erot = 1.99586541720566 | epot = -23.1690855883853 | etot = -18.7113119888977 -939000 ekin = 2.99494633358445 | erot = 2.11200579979089 | epot = -23.1621265982256 | etot = -18.0551744648502 -940000 ekin = 3.76773061527755 | erot = 2.67954167018355 | epot = -23.1020260319689 | etot = -16.6547537465078 -941000 ekin = 3.15108874053801 | erot = 2.26610050109567 | epot = -23.0042404655516 | etot = -17.587051223918 -942000 ekin = 3.50311245643908 | erot = 1.88373602143018 | epot = -22.9671180112669 | etot = -17.5802695333976 -943000 ekin = 3.82043792465856 | erot = 2.71285823250349 | epot = -22.9404059827705 | etot = -16.4071098256084 -944000 ekin = 2.68278476017665 | erot = 2.75585489458162 | epot = -22.919058077481 | etot = -17.4804184227228 -945000 ekin = 2.55880828345199 | erot = 2.02741981318915 | epot = -22.8232630911494 | etot = -18.2370349945083 -946000 ekin = 2.47548691870273 | erot = 1.66864059361738 | epot = -22.6586979544826 | etot = -18.5145704421625 -947000 ekin = 2.41867478100658 | erot = 1.99274780926995 | epot = -22.5542133657 | etot = -18.1427907754235 -948000 ekin = 3.54970439277898 | erot = 2.57756240201335 | epot = -22.4104376157296 | etot = -16.2831708209373 -949000 ekin = 2.9858997616607 | erot = 2.44208964275301 | epot = -22.197141123001 | etot = -16.7691517185873 -950000 ekin = 1.82147308870195 | erot = 3.0508389937934 | epot = -22.0435130221227 | etot = -17.1712009396273 -951000 ekin = 2.20031505253436 | erot = 2.38004890424645 | epot = -22.0174402075992 | etot = -17.4370762508184 -952000 ekin = 2.14165422682636 | erot = 1.67045420750587 | epot = -21.9875031647927 | etot = -18.1753947304605 -953000 ekin = 2.29833469428311 | erot = 1.97349532600851 | epot = -21.9532851584681 | etot = -17.6814551381765 -954000 ekin = 1.48835290094507 | erot = 3.35692451991829 | epot = -21.8812774176255 | etot = -17.0359999967621 -955000 ekin = 1.87513794155826 | erot = 2.65898918540887 | epot = -21.7919528937349 | etot = -17.2578257667677 -956000 ekin = 1.6947359470094 | erot = 2.15427252360414 | epot = -21.7268035908356 | etot = -17.8777951202221 -957000 ekin = 1.75579814865835 | erot = 1.63901039608815 | epot = -21.7007270322021 | etot = -18.3059184874556 -958000 ekin = 1.59869777656518 | erot = 2.20104985114388 | epot = -21.7023937250484 | etot = -17.9026460973393 -959000 ekin = 2.58438881562724 | erot = 2.4897790743314 | epot = -21.7153511733982 | etot = -16.6411832834396 -960000 ekin = 2.53916903929276 | erot = 2.05995138561216 | epot = -21.7134163297425 | etot = -17.1142959048376 -961000 ekin = 2.28282707786747 | erot = 2.18347157951505 | epot = -21.7152390799839 | etot = -17.2489404226014 -962000 ekin = 1.65520100959905 | erot = 3.51416445242779 | epot = -21.7329558565077 | etot = -16.5635903944808 -963000 ekin = 1.99568689924178 | erot = 1.50126173817714 | epot = -21.6847527677603 | etot = -18.1878041303414 -964000 ekin = 2.18616111169191 | erot = 2.27601428306194 | epot = -21.6212716735791 | etot = -17.1590962788252 -965000 ekin = 2.12688674785305 | erot = 2.31141713690626 | epot = -21.6018715374843 | etot = -17.163567652725 -966000 ekin = 3.18043989665769 | erot = 3.42455452205087 | epot = -21.638305203769 | etot = -15.0333107850605 -967000 ekin = 3.07300409154253 | erot = 2.17511749698305 | epot = -21.5951488445701 | etot = -16.3470272560445 -968000 ekin = 2.0866315065553 | erot = 2.13997027735021 | epot = -21.5232721871232 | etot = -17.2966704032177 -969000 ekin = 2.26951411936363 | erot = 2.21822796004343 | epot = -21.4611553284776 | etot = -16.9734132490706 -970000 ekin = 2.49167396599781 | erot = 2.62083774678041 | epot = -21.4077353682587 | etot = -16.2952236554805 -971000 ekin = 2.497450596106 | erot = 2.64553775005008 | epot = -21.3712924820093 | etot = -16.2283041358532 -972000 ekin = 3.2069302084461 | erot = 2.47011294488449 | epot = -21.3144344371103 | etot = -15.6373912837797 -973000 ekin = 3.3593544808794 | erot = 2.62917582888826 | epot = -21.2433830591838 | etot = -15.2548527494161 -974000 ekin = 2.71069552226069 | erot = 2.13944446989065 | epot = -21.140426885518 | etot = -16.2902868933666 -975000 ekin = 1.81165819781674 | erot = 2.10218924092724 | epot = -21.0499905566304 | etot = -17.1361431178865 -976000 ekin = 2.36984742020937 | erot = 1.38488988265326 | epot = -20.9803229653516 | etot = -17.225585662489 -977000 ekin = 2.83728662155799 | erot = 3.02976542728587 | epot = -21.086860961914 | etot = -15.2198089130702 -978000 ekin = 3.14169266917129 | erot = 3.02799812032624 | epot = -21.1408187166748 | etot = -14.9711279271773 -979000 ekin = 3.63725915757345 | erot = 2.47075910077981 | epot = -21.0348329782418 | etot = -14.9268147198886 -980000 ekin = 3.42622785415584 | erot = 3.24164435781271 | epot = -20.9604411583363 | etot = -14.2925689463678 -981000 ekin = 2.9282364939793 | erot = 2.44516658563951 | epot = -20.9993890158381 | etot = -15.6259859362193 -982000 ekin = 2.04558911070081 | erot = 2.21302288881361 | epot = -21.0172581853275 | etot = -16.7586461858131 -983000 ekin = 2.56053983213182 | erot = 1.98406283304106 | epot = -21.0054554868711 | etot = -16.4608528216982 -984000 ekin = 2.31455025377678 | erot = 2.58584391470351 | epot = -21.05287489473 | etot = -16.1524807262497 -985000 ekin = 2.31703817263369 | erot = 2.99965025262552 | epot = -21.1270579315131 | etot = -15.8103695062539 -986000 ekin = 2.05103854432386 | erot = 2.1535155091137 | epot = -21.2182405597612 | etot = -17.0136865063237 -987000 ekin = 2.41899263793244 | erot = 1.58416150281502 | epot = -21.1906087726859 | etot = -17.1874546319385 -988000 ekin = 2.75135283132847 | erot = 2.70498731016256 | epot = -21.0902697836801 | etot = -15.633929642189 -989000 ekin = 2.29408577956131 | erot = 2.85656205344492 | epot = -21.0178170251466 | etot = -15.8671691921404 -990000 ekin = 2.23414139649767 | erot = 2.58987928207188 | epot = -20.9412338597722 | etot = -16.1172131812026 -991000 ekin = 2.20140095465642 | erot = 2.53421928109186 | epot = -20.8284298905317 | etot = -16.0928096547835 -992000 ekin = 1.73516341340694 | erot = 2.49726908126816 | epot = -20.8981414535471 | etot = -16.665708958872 -993000 ekin = 1.38883779880923 | erot = 1.96818984395136 | epot = -20.9939445972527 | etot = -17.6369169544921 -994000 ekin = 1.48978908674571 | erot = 2.95636513336702 | epot = -21.0608370227912 | etot = -16.6146828026784 -995000 ekin = 2.31404204513712 | erot = 1.67482961392506 | epot = -21.1264761824826 | etot = -17.1376045234204 -996000 ekin = 2.8977650484701 | erot = 2.85063328331353 | epot = -21.0879631716189 | etot = -15.3395648398353 -997000 ekin = 3.12980664910276 | erot = 2.14994147346884 | epot = -21.0789162715404 | etot = -15.7991681489688 -998000 ekin = 2.21592279552962 | erot = 3.03017611615785 | epot = -20.9989402817529 | etot = -15.7528413700655 -999000 ekin = 2.60947995309596 | erot = 1.73829419308786 | epot = -20.9136108602424 | etot = -16.5658367140585 -1000000 ekin = 2.32269547490306 | erot = 2.87794942105205 | epot = -20.9071852604882 | etot = -15.7065403645331 - 1000000 0.10323091 -1.356822 0.050122912 -1.1615306 0.00013791576 -Loop time of 36.2166 on 4 procs for 1000000 steps with 16 atoms - -Performance: 23856.477 tau/day, 27611.663 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.54933 | 13.254 | 25.208 | 308.0 | 36.60 -Bond | 0.08723 | 0.416 | 0.70003 | 44.1 | 1.15 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 2.659 | 2.7239 | 2.7669 | 2.4 | 7.52 -Output | 1.4e-05 | 2.25e-05 | 2.6e-05 | 0.0 | 0.00 -Modify | 0.22084 | 2.7927 | 5.3062 | 134.0 | 7.71 -Other | | 17.03 | | | 47.02 - -Nlocal: 4 ave 8 max 0 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 10 ave 12 max 8 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 39.75 ave 77 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 159 -Ave neighs/atom = 9.9375 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:36 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.30Jun20.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.30Jun20.duplex2.g++.1 new file mode 100644 index 0000000000..f030e0f93c --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.30Jun20.duplex2.g++.1 @@ -0,0 +1,1176 @@ +LAMMPS (30 Jun 2020) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +#fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 +fix 2 all langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.9560004 + ghost atom cutoff = 2.5 + binsize = 0.97800022, bins = 41 41 41 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +0 ekin = 0 | erot = 0 | epot = -24.5312382023597 | etot = -24.5312382023597 +Per MPI rank memory allocation (min/avg/max) = 8.008 | 8.008 | 8.008 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 +1000 ekin = 1.14690574396998 | erot = 2.51569518930742 | epot = -24.5229788082339 | etot = -20.8603778749565 +2000 ekin = 1.45399965653676 | erot = 2.47529346761995 | epot = -24.5053413112924 | etot = -20.5760481871357 +3000 ekin = 1.98748516841538 | erot = 2.27869060236515 | epot = -24.479432022183 | etot = -20.2132562514025 +4000 ekin = 1.64496816080429 | erot = 1.81579764130658 | epot = -24.4776224042961 | etot = -21.0168566021853 +5000 ekin = 1.84895966245555 | erot = 2.72664609970378 | epot = -24.4004650506536 | etot = -19.8248592884943 +6000 ekin = 2.81982646967251 | erot = 2.27943933047792 | epot = -24.3708804580518 | etot = -19.2716146579014 +7000 ekin = 3.4295488541453 | erot = 3.06244546790251 | epot = -24.2894811609395 | etot = -17.7974868388917 +8000 ekin = 3.46902364328651 | erot = 1.87163076744154 | epot = -24.2046945377415 | etot = -18.8640401270135 +9000 ekin = 3.42624221752733 | erot = 2.19665328890067 | epot = -24.1061295133862 | etot = -18.4832340069582 +10000 ekin = 3.47261688291849 | erot = 2.11359627880933 | epot = -23.9936001795499 | etot = -18.4073870178221 +11000 ekin = 2.94815134012461 | erot = 1.68371787420979 | epot = -23.8824451066212 | etot = -19.2505758922868 +12000 ekin = 2.91661369846828 | erot = 2.44986569301244 | epot = -23.7971038712851 | etot = -18.4306244798044 +13000 ekin = 2.90452877485052 | erot = 3.15041912070996 | epot = -23.7183348836954 | etot = -17.6633869881349 +14000 ekin = 3.03173396911322 | erot = 3.20528252680661 | epot = -23.6395534566822 | etot = -17.4025369607624 +15000 ekin = 3.10924339992056 | erot = 2.34851811722898 | epot = -23.5718810747763 | etot = -18.1141195576268 +16000 ekin = 2.21129165426584 | erot = 2.77310226941398 | epot = -23.4674880203451 | etot = -18.4830940966653 +17000 ekin = 1.64364291226705 | erot = 2.11093006069599 | epot = -23.4464921197588 | etot = -19.6919191467958 +18000 ekin = 1.71575404949661 | erot = 2.18377153128382 | epot = -23.4394231359426 | etot = -19.5398975551621 +19000 ekin = 2.74802968392513 | erot = 3.43483629560937 | epot = -23.451104173519 | etot = -17.2682381939845 +20000 ekin = 2.3643229041162 | erot = 2.97756435312011 | epot = -23.4354516313364 | etot = -18.0935643741001 +21000 ekin = 3.01197341291121 | erot = 2.06047278730446 | epot = -23.4653464733578 | etot = -18.3929002731421 +22000 ekin = 2.72181189461236 | erot = 1.68043760380063 | epot = -23.499010600721 | etot = -19.0967611023081 +23000 ekin = 2.78354866420193 | erot = 2.27555762688526 | epot = -23.4149266394174 | etot = -18.3558203483302 +24000 ekin = 2.70238951268775 | erot = 2.77699460975588 | epot = -23.3727816681014 | etot = -17.8933975456577 +25000 ekin = 2.79329314290743 | erot = 1.72270284379168 | epot = -23.4092634474478 | etot = -18.8932674607487 +26000 ekin = 2.12045088758989 | erot = 2.56536846297423 | epot = -23.4001345199736 | etot = -18.7143151694095 +27000 ekin = 2.13984384122857 | erot = 2.80867896704025 | epot = -23.372540623668 | etot = -18.4240178153992 +28000 ekin = 1.83987887691915 | erot = 1.95066344021761 | epot = -23.3274470842878 | etot = -19.536904767151 +29000 ekin = 1.89211705701482 | erot = 2.1696768345372 | epot = -23.293062192394 | etot = -19.231268300842 +30000 ekin = 2.14849041779036 | erot = 2.16067509784504 | epot = -23.2773582752331 | etot = -18.9681927595977 +31000 ekin = 2.67234738212361 | erot = 2.86863391076037 | epot = -23.2995071870109 | etot = -17.7585258941269 +32000 ekin = 2.53397631055537 | erot = 2.90803809156287 | epot = -23.2362493660415 | etot = -17.7942349639233 +33000 ekin = 3.08856443970765 | erot = 2.77830373791794 | epot = -23.1957127399696 | etot = -17.328844562344 +34000 ekin = 2.34758696559903 | erot = 2.73235573196028 | epot = -23.1859092641964 | etot = -18.1059665666371 +35000 ekin = 2.37656125971695 | erot = 2.21670282442912 | epot = -23.2990352575428 | etot = -18.7057711733968 +36000 ekin = 1.91500165278598 | erot = 2.22479415969906 | epot = -23.3423509866966 | etot = -19.2025551742115 +37000 ekin = 1.90416513806792 | erot = 2.44362474415858 | epot = -23.4523097395397 | etot = -19.1045198573132 +38000 ekin = 2.64855728429901 | erot = 2.6250961281024 | epot = -23.4330562973534 | etot = -18.159402884952 +39000 ekin = 2.47023253086004 | erot = 2.94458438664745 | epot = -23.3886129152296 | etot = -17.9737959977221 +40000 ekin = 2.36649278209599 | erot = 2.21667374563979 | epot = -23.3060594391637 | etot = -18.722892911428 +41000 ekin = 2.11640638984279 | erot = 2.75431236003956 | epot = -23.296637047546 | etot = -18.4259182976636 +42000 ekin = 2.19538989967685 | erot = 2.80995153019434 | epot = -23.3287628829795 | etot = -18.3234214531083 +43000 ekin = 2.28336241709741 | erot = 1.91100961808481 | epot = -23.398154745965 | etot = -19.2037827107827 +44000 ekin = 2.43910444561977 | erot = 2.20967357150541 | epot = -23.3408075599757 | etot = -18.6920295428505 +45000 ekin = 1.99725725495469 | erot = 2.55697923716124 | epot = -23.2988802257869 | etot = -18.744643733671 +46000 ekin = 2.80179143005448 | erot = 3.94591979804991 | epot = -23.2634234091195 | etot = -16.5157121810151 +47000 ekin = 2.00831918922489 | erot = 1.99358498528542 | epot = -23.1997437408908 | etot = -19.1978395663805 +48000 ekin = 2.65343777724262 | erot = 3.19529693167641 | epot = -23.2752277173461 | etot = -17.4264930084271 +49000 ekin = 3.08609210167617 | erot = 3.098444131902 | epot = -23.3331562765622 | etot = -17.148620042984 +50000 ekin = 2.79161045816108 | erot = 3.87280243835105 | epot = -23.283716155905 | etot = -16.6193032593929 +51000 ekin = 2.63041022395737 | erot = 1.73292678860556 | epot = -23.2028735154881 | etot = -18.8395365029252 +52000 ekin = 2.18205853362573 | erot = 2.96101862628972 | epot = -23.1079417719452 | etot = -17.9648646120298 +53000 ekin = 2.3943556604873 | erot = 3.52800628354648 | epot = -23.0586505350936 | etot = -17.1362885910599 +54000 ekin = 2.12390729593688 | erot = 2.48502694765291 | epot = -22.9790932946842 | etot = -18.3701590510944 +55000 ekin = 1.95245465404747 | erot = 2.39606028736228 | epot = -23.0362462549527 | etot = -18.687731313543 +56000 ekin = 2.078586656515 | erot = 2.51006580668827 | epot = -23.0629170158575 | etot = -18.4742645526543 +57000 ekin = 2.60842664676812 | erot = 3.02172637784133 | epot = -23.0307524021856 | etot = -17.4005993775762 +58000 ekin = 2.99447041104738 | erot = 2.32823492888449 | epot = -23.0721969273868 | etot = -17.7494915874549 +59000 ekin = 2.4566598353902 | erot = 2.43942437937462 | epot = -23.0847799943358 | etot = -18.188695779571 +60000 ekin = 2.6971497663209 | erot = 1.66133214228194 | epot = -23.0332753747144 | etot = -18.6747934661116 +61000 ekin = 2.11191914746267 | erot = 1.6204782869367 | epot = -22.9667049822233 | etot = -19.234307547824 +62000 ekin = 2.11717212979171 | erot = 2.47796844210791 | epot = -22.8144212994634 | etot = -18.2192807275637 +63000 ekin = 2.72171812217735 | erot = 2.66368566253267 | epot = -22.7776567061626 | etot = -17.3922529214526 +64000 ekin = 3.22835802379379 | erot = 2.36781220330958 | epot = -22.7933861176758 | etot = -17.1972158905724 +65000 ekin = 3.64756058058813 | erot = 3.15015944023671 | epot = -22.7765851531231 | etot = -15.9788651322982 +66000 ekin = 2.66639386198067 | erot = 2.72112154754982 | epot = -22.7755021487188 | etot = -17.3879867391884 +67000 ekin = 2.38306133316432 | erot = 2.49378542212015 | epot = -22.7973748348603 | etot = -17.9205280795759 +68000 ekin = 2.52481286112851 | erot = 3.23872813661013 | epot = -22.8468557220554 | etot = -17.0833147243168 +69000 ekin = 2.60430769391747 | erot = 3.00968890211103 | epot = -22.8318824138615 | etot = -17.217885817833 +70000 ekin = 2.72529278847958 | erot = 2.96912272855297 | epot = -22.9182544554594 | etot = -17.2238389384268 +71000 ekin = 2.30851064297996 | erot = 2.44510178131689 | epot = -23.110146286175 | etot = -18.3565338618781 +72000 ekin = 1.86333205174444 | erot = 2.21918738219008 | epot = -23.2088713208781 | etot = -19.1263518869436 +73000 ekin = 1.97363737837151 | erot = 2.92039675389546 | epot = -23.3456188157452 | etot = -18.4515846834783 +74000 ekin = 2.03973663696274 | erot = 2.44352827046787 | epot = -23.3706565736274 | etot = -18.8873916661968 +75000 ekin = 2.13029836638111 | erot = 2.25069247013825 | epot = -23.3468514357058 | etot = -18.9658605991864 +76000 ekin = 1.86911909276267 | erot = 1.88174803064112 | epot = -23.3433063511182 | etot = -19.5924392277144 +77000 ekin = 2.8311971230152 | erot = 1.4764600924275 | epot = -23.3736217515866 | etot = -19.0659645361439 +78000 ekin = 3.02331647633308 | erot = 3.49408579644919 | epot = -23.4257428368656 | etot = -16.9083405640833 +79000 ekin = 3.51133596793171 | erot = 2.66043649565033 | epot = -23.4320673594166 | etot = -17.2602948958345 +80000 ekin = 2.88371521187479 | erot = 1.92272084366328 | epot = -23.4437991576283 | etot = -18.6373631020903 +81000 ekin = 2.93345241699417 | erot = 2.30354045717278 | epot = -23.4023767063862 | etot = -18.1653838322193 +82000 ekin = 2.31364693930239 | erot = 1.52107123456185 | epot = -23.332732976686 | etot = -19.4980148028218 +83000 ekin = 2.79964810868887 | erot = 3.01031848157711 | epot = -23.1805490994262 | etot = -17.3705825091602 +84000 ekin = 3.14238697097954 | erot = 2.54443984047462 | epot = -23.0036486008467 | etot = -17.3168217893925 +85000 ekin = 3.11037170652329 | erot = 2.81688612333738 | epot = -22.9040286513178 | etot = -16.9767708214572 +86000 ekin = 3.24614571607055 | erot = 2.4691668527709 | epot = -22.9115348786951 | etot = -17.1962223098536 +87000 ekin = 3.15148333101924 | erot = 2.81476071986705 | epot = -22.88497016051 | etot = -16.9187261096237 +88000 ekin = 2.79204781171839 | erot = 2.11551211421263 | epot = -22.9365333909989 | etot = -18.0289734650679 +89000 ekin = 2.35289392365394 | erot = 3.20722667156868 | epot = -22.838834182654 | etot = -17.2787135874314 +90000 ekin = 2.37582791595297 | erot = 2.35376824711544 | epot = -22.7759716111928 | etot = -18.0463754481244 +91000 ekin = 2.11229902300038 | erot = 2.49991596560396 | epot = -22.7428668079145 | etot = -18.1306518193102 +92000 ekin = 2.18222080456226 | erot = 2.12578389554434 | epot = -22.6742877211503 | etot = -18.3662830210437 +93000 ekin = 2.21095150681925 | erot = 3.26438303982222 | epot = -22.5594438754277 | etot = -17.0841093287862 +94000 ekin = 2.12232737083461 | erot = 3.41982221867449 | epot = -22.5731643271249 | etot = -17.0310147376158 +95000 ekin = 1.85629034286763 | erot = 1.96410759501716 | epot = -22.59538207669 | etot = -18.7749841388052 +96000 ekin = 2.39869119547858 | erot = 2.71927150056489 | epot = -22.6306283736797 | etot = -17.5126656776363 +97000 ekin = 2.66273024813647 | erot = 1.89080412966723 | epot = -22.6359449758314 | etot = -18.0824105980277 +98000 ekin = 2.85072927082227 | erot = 1.60816717415087 | epot = -22.7177273012906 | etot = -18.2588308563174 +99000 ekin = 2.83238909889775 | erot = 2.47205959733049 | epot = -22.8003244534363 | etot = -17.495875757208 +100000 ekin = 2.41865993058067 | erot = 2.0598579213647 | epot = -22.9852243238147 | etot = -18.5067064718694 +101000 ekin = 2.54841697870327 | erot = 2.36461883832458 | epot = -23.0633841926615 | etot = -18.1503483756336 +102000 ekin = 2.54594946615645 | erot = 2.86139475908785 | epot = -23.1098219772669 | etot = -17.7024777520226 +103000 ekin = 2.13582591081888 | erot = 2.12361330514722 | epot = -23.1354410963672 | etot = -18.8760018804011 +104000 ekin = 2.21385815248422 | erot = 2.29274274660023 | epot = -23.0865139718305 | etot = -18.5799130727461 +105000 ekin = 2.44889646860174 | erot = 2.75107727112909 | epot = -23.0544140778533 | etot = -17.8544403381225 +106000 ekin = 1.95956756411726 | erot = 2.3209345631325 | epot = -23.0430612833128 | etot = -18.7625591560631 +107000 ekin = 2.27802020438547 | erot = 2.08909400930221 | epot = -23.0686930034876 | etot = -18.7015787897999 +108000 ekin = 1.90572708538444 | erot = 3.13702334473575 | epot = -23.0271860838353 | etot = -17.9844356537151 +109000 ekin = 2.39380259291066 | erot = 2.22054516746467 | epot = -23.0249223512454 | etot = -18.41057459087 +110000 ekin = 2.26587242950359 | erot = 2.25607481649737 | epot = -23.039981892631 | etot = -18.51803464663 +111000 ekin = 2.15727458703525 | erot = 1.98358283370136 | epot = -23.0767942184013 | etot = -18.9359367976647 +112000 ekin = 2.3828169618658 | erot = 2.69686827828485 | epot = -23.1107895116834 | etot = -18.0311042715327 +113000 ekin = 2.8101781075741 | erot = 2.59950194588724 | epot = -23.0287341179313 | etot = -17.6190540644699 +114000 ekin = 2.35455919019172 | erot = 3.20470938308889 | epot = -22.9694690534849 | etot = -17.4102004802043 +115000 ekin = 2.4406692440432 | erot = 1.89109901084122 | epot = -22.9284259454167 | etot = -18.5966576905323 +116000 ekin = 2.31064767487137 | erot = 2.83979549060621 | epot = -22.9485617435445 | etot = -17.7981185780669 +117000 ekin = 2.08937942523073 | erot = 2.22599804456159 | epot = -22.8649871463364 | etot = -18.5496096765441 +118000 ekin = 2.13839981510475 | erot = 2.6042059558218 | epot = -22.7656872587424 | etot = -18.0230814878159 +119000 ekin = 2.82390266451549 | erot = 2.20939391190357 | epot = -22.7729728906623 | etot = -17.7396763142432 +120000 ekin = 2.01401322106231 | erot = 2.48866024138323 | epot = -22.6353588152779 | etot = -18.1326853528324 +121000 ekin = 2.38145077479306 | erot = 3.12007697133009 | epot = -22.5496980171072 | etot = -17.048170270984 +122000 ekin = 3.27512287434745 | erot = 3.22243197902324 | epot = -22.5766115874577 | etot = -16.079056734087 +123000 ekin = 2.81132514620283 | erot = 2.86307874434964 | epot = -22.6263844574797 | etot = -16.9519805669272 +124000 ekin = 2.19849534367232 | erot = 2.58327740029555 | epot = -22.632926922485 | etot = -17.8511541785171 +125000 ekin = 1.9938456811927 | erot = 1.90953618390393 | epot = -22.6331404835376 | etot = -18.7297586184409 +126000 ekin = 2.42731825528385 | erot = 2.87237001426948 | epot = -22.6106846507781 | etot = -17.3109963812248 +127000 ekin = 1.95505736761304 | erot = 2.81720121527978 | epot = -22.5579301674971 | etot = -17.7856715846043 +128000 ekin = 2.10594260964226 | erot = 2.01356984269814 | epot = -22.4981321684107 | etot = -18.3786197160703 +129000 ekin = 2.55520588445759 | erot = 2.57894735511156 | epot = -22.559207781978 | etot = -17.4250545424089 +130000 ekin = 2.86259834978311 | erot = 2.18965938451607 | epot = -22.5770466332128 | etot = -17.5247888989136 +131000 ekin = 2.86321076870393 | erot = 1.66847645340269 | epot = -22.529949359668 | etot = -17.9982621375613 +132000 ekin = 2.93426604771556 | erot = 3.00425629789163 | epot = -22.5601802720307 | etot = -16.6216579264235 +133000 ekin = 3.65754901201543 | erot = 1.43666262449492 | epot = -22.6237662747263 | etot = -17.529554638216 +134000 ekin = 2.18898923715712 | erot = 2.33049897457535 | epot = -22.7470394091699 | etot = -18.2275511974375 +135000 ekin = 2.03823330514395 | erot = 2.69291476269712 | epot = -22.8900275663634 | etot = -18.1588794985223 +136000 ekin = 2.6538713732039 | erot = 2.40958876583255 | epot = -22.9857440078583 | etot = -17.9222838688218 +137000 ekin = 3.12283566057286 | erot = 3.49983145404452 | epot = -23.0096984445474 | etot = -16.3870313299301 +138000 ekin = 2.45014875520084 | erot = 2.4508647359669 | epot = -23.0794084265037 | etot = -18.178394935336 +139000 ekin = 2.03608492985731 | erot = 1.97462403722722 | epot = -23.178945590097 | etot = -19.1682366230125 +140000 ekin = 2.8375811142686 | erot = 2.49376841321459 | epot = -23.298440206365 | etot = -17.9670906788818 +141000 ekin = 2.83405987670134 | erot = 2.48065309139941 | epot = -23.4226619452758 | etot = -18.107948977175 +142000 ekin = 3.19333498685692 | erot = 3.17336002986012 | epot = -23.3250285546098 | etot = -16.9583335378927 +143000 ekin = 2.2053085459229 | erot = 2.51795869911564 | epot = -23.4007031674318 | etot = -18.6774359223932 +144000 ekin = 3.13477789699627 | erot = 2.69612114268137 | epot = -23.3846120043903 | etot = -17.5537129647126 +145000 ekin = 3.05703751181504 | erot = 2.77857540632303 | epot = -23.3935227778029 | etot = -17.5579098596648 +146000 ekin = 3.56567491078422 | erot = 1.97456126200808 | epot = -23.3912044699534 | etot = -17.8509682971611 +147000 ekin = 2.62692101320613 | erot = 2.7990853604292 | epot = -23.4731299563114 | etot = -18.0471235826761 +148000 ekin = 2.45471110479969 | erot = 1.97948594654501 | epot = -23.5390482551317 | etot = -19.104851203787 +149000 ekin = 2.91425191756495 | erot = 2.34219263228086 | epot = -23.5494392195753 | etot = -18.2929946697295 +150000 ekin = 2.11267470955651 | erot = 3.15139951917672 | epot = -23.456213233303 | etot = -18.1921390045698 +151000 ekin = 1.89283581343662 | erot = 2.39812863380885 | epot = -23.3591999925057 | etot = -19.0682355452602 +152000 ekin = 2.40790737144431 | erot = 2.01427800135936 | epot = -23.2626112351643 | etot = -18.8404258623606 +153000 ekin = 2.05155784053096 | erot = 2.23618306870396 | epot = -23.2634856578898 | etot = -18.9757447486549 +154000 ekin = 2.51778354567736 | erot = 3.20314773898096 | epot = -23.2975528150325 | etot = -17.5766215303742 +155000 ekin = 2.00284429469695 | erot = 2.89937315438495 | epot = -23.3218945133551 | etot = -18.4196770642732 +156000 ekin = 1.91144554872485 | erot = 2.99821559619451 | epot = -23.2209466091476 | etot = -18.3112854642282 +157000 ekin = 2.43182251041877 | erot = 1.62406041783895 | epot = -23.1045847485264 | etot = -19.0487018202686 +158000 ekin = 2.09298289420886 | erot = 2.6766289229666 | epot = -23.031927214759 | etot = -18.2623153975835 +159000 ekin = 2.20764198734381 | erot = 2.83616967442204 | epot = -22.9227666897823 | etot = -17.8789550280164 +160000 ekin = 2.21243983900826 | erot = 2.20003736549807 | epot = -22.9543660393476 | etot = -18.5418888348412 +161000 ekin = 2.45073410895006 | erot = 2.43388496890226 | epot = -22.9636574775946 | etot = -18.0790383997422 +162000 ekin = 2.17367299341061 | erot = 2.69488535843695 | epot = -23.0527030224094 | etot = -18.1841446705618 +163000 ekin = 1.6416624121019 | erot = 2.84097373738807 | epot = -23.1292124278341 | etot = -18.6465762783441 +164000 ekin = 1.67565049116239 | erot = 2.68380704848371 | epot = -23.1590424140942 | etot = -18.7995848744481 +165000 ekin = 2.42206226766745 | erot = 2.72988204300635 | epot = -23.1799778993767 | etot = -18.0280335887029 +166000 ekin = 3.14880802219226 | erot = 2.84384837642053 | epot = -23.2429974571314 | etot = -17.2503410585186 +167000 ekin = 2.25647190185324 | erot = 2.22025584454645 | epot = -23.3152815140534 | etot = -18.8385537676537 +168000 ekin = 2.05307577726746 | erot = 1.92982813234681 | epot = -23.3121709078534 | etot = -19.3292669982392 +169000 ekin = 2.25333032487684 | erot = 2.03837973951729 | epot = -23.3314587534472 | etot = -19.0397486890531 +170000 ekin = 3.24025514660291 | erot = 2.68054613971874 | epot = -23.2656213247604 | etot = -17.3448200384388 +171000 ekin = 3.26091283919611 | erot = 2.31337270355485 | epot = -23.30671463487 | etot = -17.732429092119 +172000 ekin = 3.71728985541098 | erot = 2.37762994657772 | epot = -23.3035184476851 | etot = -17.2085986456964 +173000 ekin = 3.15518229037533 | erot = 2.74844421936228 | epot = -23.2758116201384 | etot = -17.3721851104007 +174000 ekin = 2.99648976213193 | erot = 1.71811302453253 | epot = -23.1981882260451 | etot = -18.4835854393806 +175000 ekin = 2.57240965973333 | erot = 2.55046855203897 | epot = -23.1014541624941 | etot = -17.9785759507218 +176000 ekin = 1.93852156602125 | erot = 2.47332967602318 | epot = -23.1368569455589 | etot = -18.7250057035145 +177000 ekin = 2.80960374115401 | erot = 1.95409121605924 | epot = -23.0982934782514 | etot = -18.3345985210382 +178000 ekin = 2.33244636491393 | erot = 2.27408462832222 | epot = -23.0825224910612 | etot = -18.4759914978251 +179000 ekin = 2.13982176908862 | erot = 2.89346836042849 | epot = -23.0763356798213 | etot = -18.0430455503042 +180000 ekin = 2.207400927993 | erot = 1.5562703232207 | epot = -23.0740416866628 | etot = -19.3103704354491 +181000 ekin = 2.12924843078766 | erot = 3.48717124411563 | epot = -22.9481791847174 | etot = -17.3317595098141 +182000 ekin = 1.86429514249569 | erot = 2.12691540074977 | epot = -22.8573607952401 | etot = -18.8661502519946 +183000 ekin = 2.49432213049246 | erot = 1.94397526976538 | epot = -22.8739996678934 | etot = -18.4357022676356 +184000 ekin = 2.32559536618148 | erot = 2.16188851089671 | epot = -22.8801350202001 | etot = -18.3926511431219 +185000 ekin = 3.43221902743033 | erot = 2.76663819243887 | epot = -22.7961878859294 | etot = -16.5973306660602 +186000 ekin = 3.27655677826301 | erot = 2.10542412812558 | epot = -22.5860615279726 | etot = -17.204080621584 +187000 ekin = 3.21808565073807 | erot = 3.12646745373177 | epot = -22.4680437052799 | etot = -16.1234906008101 +188000 ekin = 3.29470028080779 | erot = 2.71885909254934 | epot = -22.4777213671005 | etot = -16.4641619937434 +189000 ekin = 2.29225438861808 | erot = 2.15238017837044 | epot = -22.4423181907693 | etot = -17.9976836237808 +190000 ekin = 2.31172879251782 | erot = 1.69869193216314 | epot = -22.4421736779848 | etot = -18.4317529533038 +191000 ekin = 2.44737449537105 | erot = 1.95471142288415 | epot = -22.4940636736618 | etot = -18.0919777554066 +192000 ekin = 2.65685760576573 | erot = 2.49493427834054 | epot = -22.551770059613 | etot = -17.3999781755067 +193000 ekin = 2.01491600271975 | erot = 2.53697801257504 | epot = -22.611413796154 | etot = -18.0595197808592 +194000 ekin = 2.13098665262876 | erot = 2.65162788921838 | epot = -22.6516249427401 | etot = -17.869010400893 +195000 ekin = 2.15880156426523 | erot = 2.30285156951273 | epot = -22.6801152411448 | etot = -18.2184621073669 +196000 ekin = 2.26045454251242 | erot = 1.7400410306741 | epot = -22.6243696974319 | etot = -18.6238741242454 +197000 ekin = 2.08353851799175 | erot = 2.84019387252897 | epot = -22.5254653541291 | etot = -17.6017329636084 +198000 ekin = 2.40254425598167 | erot = 1.59510544084176 | epot = -22.4875571568747 | etot = -18.4899074600513 +199000 ekin = 2.32315315727966 | erot = 1.64758309421108 | epot = -22.3940543169462 | etot = -18.4233180654554 +200000 ekin = 1.9344201599962 | erot = 2.09946369983286 | epot = -22.3163824882501 | etot = -18.282498628421 +201000 ekin = 2.25758946372665 | erot = 1.57318447391795 | epot = -22.2162199013465 | etot = -18.3854459637019 +202000 ekin = 2.14286142871167 | erot = 1.84411011823104 | epot = -22.0782645916587 | etot = -18.0912930447159 +203000 ekin = 1.82640790776851 | erot = 3.05975799451598 | epot = -21.9788881819889 | etot = -17.0927222797045 +204000 ekin = 1.62851140603835 | erot = 1.97764157787611 | epot = -21.9332382928783 | etot = -18.3270853089638 +205000 ekin = 1.25482843048893 | erot = 2.20166998646264 | epot = -21.8845360273862 | etot = -18.4280376104346 +206000 ekin = 1.73414183779997 | erot = 1.82150010232861 | epot = -21.8773801883845 | etot = -18.321738248256 +207000 ekin = 1.94750322930568 | erot = 2.48531516705681 | epot = -21.9295431113514 | etot = -17.496724714989 +208000 ekin = 2.09568882924412 | erot = 3.03912830731326 | epot = -22.0166563659434 | etot = -16.881839229386 +209000 ekin = 2.64700139449842 | erot = 2.33696819850967 | epot = -22.1001648259952 | etot = -17.1161952329871 +210000 ekin = 2.84808049130809 | erot = 3.0333180373391 | epot = -22.1925404483828 | etot = -16.3111419197356 +211000 ekin = 1.9735208459781 | erot = 2.67635943704183 | epot = -22.2979529780579 | etot = -17.648072695038 +212000 ekin = 1.60231135436244 | erot = 2.66527693950093 | epot = -22.3334257809678 | etot = -18.0658374871044 +213000 ekin = 1.33634411107147 | erot = 2.64593792571916 | epot = -22.4180515625624 | etot = -18.4357695257718 +214000 ekin = 2.2947085637024 | erot = 1.7654025455793 | epot = -22.5146947473979 | etot = -18.4545836381162 +215000 ekin = 2.54235331845419 | erot = 2.59070032226104 | epot = -22.5977548514775 | etot = -17.4647012107623 +216000 ekin = 2.50726683350059 | erot = 2.07957683306215 | epot = -22.6514435658203 | etot = -18.0645998992575 +217000 ekin = 2.56666688563484 | erot = 2.10721620203285 | epot = -22.7585726045596 | etot = -18.0846895168919 +218000 ekin = 2.3809214758614 | erot = 2.40889946821003 | epot = -22.7858427946485 | etot = -17.996021850577 +219000 ekin = 2.62297703802767 | erot = 1.72015460606372 | epot = -22.8179577818034 | etot = -18.474826137712 +220000 ekin = 2.04452501529803 | erot = 2.48366646228854 | epot = -22.8152593234185 | etot = -18.2870678458319 +221000 ekin = 2.016790382988 | erot = 1.92179513943576 | epot = -22.7675242743918 | etot = -18.8289387519681 +222000 ekin = 2.48246285927141 | erot = 2.69662232500728 | epot = -22.6922041676861 | etot = -17.5131189834074 +223000 ekin = 2.07315316544961 | erot = 2.59399918829032 | epot = -22.6977764075015 | etot = -18.0306240537616 +224000 ekin = 2.13964582929342 | erot = 2.15545737968983 | epot = -22.6791813082171 | etot = -18.3840780992338 +225000 ekin = 2.4443131371706 | erot = 3.02968637363015 | epot = -22.6416871024202 | etot = -17.1676875916194 +226000 ekin = 2.14901519929161 | erot = 2.34793235846519 | epot = -22.69101275787 | etot = -18.1940652001132 +227000 ekin = 2.85261296673757 | erot = 2.16469654263134 | epot = -22.6647959494624 | etot = -17.6474864400935 +228000 ekin = 2.0542557730781 | erot = 2.41859943175188 | epot = -22.648254263469 | etot = -18.175399058639 +229000 ekin = 1.71712866311074 | erot = 2.00134448676601 | epot = -22.656184548909 | etot = -18.9377113990323 +230000 ekin = 2.93835687549904 | erot = 2.52588891439014 | epot = -22.686473096368 | etot = -17.2222273064788 +231000 ekin = 3.65320646645271 | erot = 2.50996334898014 | epot = -22.6663620829857 | etot = -16.5031922675529 +232000 ekin = 2.74858319742744 | erot = 2.15737431011052 | epot = -22.7650781743548 | etot = -17.8591206668168 +233000 ekin = 2.20526469100055 | erot = 1.96946858309177 | epot = -22.808033211882 | etot = -18.6332999377897 +234000 ekin = 3.0329543267647 | erot = 1.91197211768344 | epot = -22.7639916522477 | etot = -17.8190652077996 +235000 ekin = 2.67265278717495 | erot = 2.49323486871604 | epot = -22.8047732486684 | etot = -17.6388855927774 +236000 ekin = 2.45357393436119 | erot = 2.51245746374309 | epot = -22.7782827985553 | etot = -17.812251400451 +237000 ekin = 2.58384683986252 | erot = 2.47764708446689 | epot = -22.8498966602044 | etot = -17.788402735875 +238000 ekin = 2.48850542531642 | erot = 2.95888408934022 | epot = -22.8461058630726 | etot = -17.3987163484159 +239000 ekin = 2.5081973607743 | erot = 2.88284977556179 | epot = -22.8253656494842 | etot = -17.4343185131481 +240000 ekin = 2.80266521029648 | erot = 2.42429156361948 | epot = -22.7822778944155 | etot = -17.5553211204995 +241000 ekin = 2.22400241744572 | erot = 2.47541442439962 | epot = -22.708502965295 | etot = -18.0090861234496 +242000 ekin = 2.1369278840666 | erot = 3.31767605383442 | epot = -22.6765710785147 | etot = -17.2219671406136 +243000 ekin = 2.31455276379189 | erot = 1.97486717843967 | epot = -22.6835713954336 | etot = -18.3941514532021 +244000 ekin = 2.08913537180933 | erot = 2.74057497391117 | epot = -22.6588502228669 | etot = -17.8291398771464 +245000 ekin = 2.13326066848594 | erot = 2.26727722045252 | epot = -22.5891755212551 | etot = -18.1886376323167 +246000 ekin = 1.98597399772947 | erot = 2.24414289909305 | epot = -22.581751166757 | etot = -18.3516342699345 +247000 ekin = 1.7029908245814 | erot = 2.65850843105303 | epot = -22.5730238533539 | etot = -18.2115245977195 +248000 ekin = 2.17045477909461 | erot = 2.21012477326125 | epot = -22.6387048466336 | etot = -18.2581252942777 +249000 ekin = 2.19972531736336 | erot = 2.93804177761671 | epot = -22.667836810757 | etot = -17.530069715777 +250000 ekin = 2.30859844416928 | erot = 2.87484738519315 | epot = -22.7208193440242 | etot = -17.5373735146618 +251000 ekin = 3.15133859857999 | erot = 2.3610033133862 | epot = -22.7532913869796 | etot = -17.2409494750134 +252000 ekin = 2.10711705767907 | erot = 2.93803244308709 | epot = -22.8141998177766 | etot = -17.7690503170104 +253000 ekin = 1.81446587076888 | erot = 3.64847052994272 | epot = -22.7589188116659 | etot = -17.2959824109543 +254000 ekin = 2.38246471864852 | erot = 2.74330406814437 | epot = -22.637470157389 | etot = -17.5117013705961 +255000 ekin = 2.82281981879266 | erot = 2.17751399966926 | epot = -22.6480625048929 | etot = -17.647728686431 +256000 ekin = 2.91721347856852 | erot = 2.29499077181347 | epot = -22.7096621530392 | etot = -17.4974579026573 +257000 ekin = 2.82748375072692 | erot = 3.52099588673786 | epot = -22.6484013012936 | etot = -16.2999216638288 +258000 ekin = 2.19992203178142 | erot = 2.12042549810482 | epot = -22.6612060734149 | etot = -18.3408585435286 +259000 ekin = 2.13920518349551 | erot = 2.2459631658656 | epot = -22.6156265174457 | etot = -18.2304581680846 +260000 ekin = 2.4332113427451 | erot = 2.77503683051912 | epot = -22.6321520875833 | etot = -17.4239039143191 +261000 ekin = 2.05779939929259 | erot = 2.13973837948785 | epot = -22.6823931019282 | etot = -18.4848553231477 +262000 ekin = 2.79110837358257 | erot = 2.25626689025766 | epot = -22.7214681566511 | etot = -17.6740928928109 +263000 ekin = 2.78883106934821 | erot = 1.69356075172848 | epot = -22.7142967476141 | etot = -18.2319049265375 +264000 ekin = 2.20259381207698 | erot = 1.55086518385097 | epot = -22.6762941554802 | etot = -18.9228351595523 +265000 ekin = 2.0317762551793 | erot = 2.12583868325911 | epot = -22.712761701767 | etot = -18.5551467633286 +266000 ekin = 2.50197151162485 | erot = 2.91236336851854 | epot = -22.8558243132671 | etot = -17.4414894331237 +267000 ekin = 2.26171294775303 | erot = 1.4691550288396 | epot = -22.8708165336687 | etot = -19.1399485570761 +268000 ekin = 2.44836854545511 | erot = 2.9937425626706 | epot = -22.7570882008955 | etot = -17.3149770927698 +269000 ekin = 1.58300780634396 | erot = 3.22395730855789 | epot = -22.3907113081099 | etot = -17.5837461932081 +270000 ekin = 2.32322184760979 | erot = 3.06382421219438 | epot = -22.3881691749602 | etot = -17.001123115156 +271000 ekin = 3.60469687596824 | erot = 1.9797358598963 | epot = -22.4683966465291 | etot = -16.8839639106645 +272000 ekin = 3.51923106402285 | erot = 2.03023285354504 | epot = -22.4603583954676 | etot = -16.9108944778997 +273000 ekin = 2.11482184852541 | erot = 2.44627955820304 | epot = -22.3849709951286 | etot = -17.8238695884002 +274000 ekin = 1.92099330523926 | erot = 1.84100701949309 | epot = -22.4079231056523 | etot = -18.64592278092 +275000 ekin = 2.00926480279114 | erot = 2.3425841103212 | epot = -22.5238525372828 | etot = -18.1720036241704 +276000 ekin = 2.63097538006804 | erot = 2.50136285103272 | epot = -22.5353755283889 | etot = -17.4030372972882 +277000 ekin = 1.82015412793384 | erot = 1.70696131852909 | epot = -22.5292430541423 | etot = -19.0021276076793 +278000 ekin = 2.01769954373528 | erot = 2.59890230516084 | epot = -22.5906588225137 | etot = -17.9740569736176 +279000 ekin = 2.25640040624717 | erot = 2.29091139708182 | epot = -22.6277099788414 | etot = -18.0803981755124 +280000 ekin = 3.04018837983384 | erot = 2.20649234309561 | epot = -22.6234289166475 | etot = -17.376748193718 +281000 ekin = 2.26774972276864 | erot = 2.21425432655914 | epot = -22.6813285841657 | etot = -18.1993245348379 +282000 ekin = 2.97313150959962 | erot = 2.86622182739124 | epot = -22.7015431862321 | etot = -16.8621898492412 +283000 ekin = 2.50361895288103 | erot = 3.01017153845275 | epot = -22.6838734010489 | etot = -17.1700829097151 +284000 ekin = 2.07988501520726 | erot = 2.53369538735043 | epot = -22.6244057852699 | etot = -18.0108253827122 +285000 ekin = 2.63544742669395 | erot = 2.22184957642688 | epot = -22.6299704571646 | etot = -17.7726734540438 +286000 ekin = 3.28190504383103 | erot = 2.59924342945106 | epot = -22.6685734662042 | etot = -16.7874249929221 +287000 ekin = 2.5201730496864 | erot = 2.47409649915194 | epot = -22.6647398556855 | etot = -17.6704703068471 +288000 ekin = 1.72383940997515 | erot = 2.2989067867213 | epot = -22.5898062623046 | etot = -18.5670600656082 +289000 ekin = 1.84179788109765 | erot = 2.70369316308707 | epot = -22.47181336009 | etot = -17.9263223159052 +290000 ekin = 1.6715135413566 | erot = 2.58080004878555 | epot = -22.4106998409513 | etot = -18.1583862508092 +291000 ekin = 1.5215220538295 | erot = 2.73428237886897 | epot = -22.3556298896499 | etot = -18.0998254569515 +292000 ekin = 1.80629028335816 | erot = 2.0852735260545 | epot = -22.4535418049614 | etot = -18.5619779955488 +293000 ekin = 2.15472126777205 | erot = 2.19759927977713 | epot = -22.5557303698456 | etot = -18.2034098222964 +294000 ekin = 2.56152704015233 | erot = 2.8613616067162 | epot = -22.6398911758506 | etot = -17.2170025289821 +295000 ekin = 2.371265169146 | erot = 3.38251794814698 | epot = -22.6865354227056 | etot = -16.9327523054126 +296000 ekin = 2.03365878847188 | erot = 2.18393142873388 | epot = -22.6560933682687 | etot = -18.438503151063 +297000 ekin = 2.49621501086621 | erot = 2.10112805919269 | epot = -22.7035635415212 | etot = -18.1062204714623 +298000 ekin = 2.77842269503177 | erot = 3.3772341506228 | epot = -22.7119153133845 | etot = -16.5562584677299 +299000 ekin = 2.67707880841785 | erot = 2.98874558313004 | epot = -22.7666464233606 | etot = -17.1008220318128 +300000 ekin = 2.27178796654212 | erot = 2.26073784829731 | epot = -22.7766831409595 | etot = -18.2441573261201 +301000 ekin = 2.20083021797287 | erot = 3.3890245069517 | epot = -22.7273506022536 | etot = -17.137495877329 +302000 ekin = 2.96489064574833 | erot = 2.84356412203241 | epot = -22.6697893088022 | etot = -16.8613345410215 +303000 ekin = 2.31874098268026 | erot = 2.61961335705569 | epot = -22.6493939125616 | etot = -17.7110395728257 +304000 ekin = 2.72610257159623 | erot = 3.02709946331765 | epot = -22.6952460519591 | etot = -16.9420440170453 +305000 ekin = 2.63459003021214 | erot = 1.919675076019 | epot = -22.6686095819004 | etot = -18.1143444756693 +306000 ekin = 2.27957015123362 | erot = 2.30903194024744 | epot = -22.6205242146107 | etot = -18.0319221231296 +307000 ekin = 2.59039939360351 | erot = 1.72550416449957 | epot = -22.5760437098146 | etot = -18.2601401517115 +308000 ekin = 2.25862282018141 | erot = 2.6613420500591 | epot = -22.4810009931421 | etot = -17.5610361229016 +309000 ekin = 2.58156867056613 | erot = 1.38162183672195 | epot = -22.4520281277666 | etot = -18.4888376204785 +310000 ekin = 2.30199887399085 | erot = 3.49424058278129 | epot = -22.4502933105603 | etot = -16.6540538537882 +311000 ekin = 1.92151496683435 | erot = 3.702621790492 | epot = -22.3972021294092 | etot = -16.7730653720828 +312000 ekin = 1.83005087613798 | erot = 2.19341081660898 | epot = -22.3720470055312 | etot = -18.3485853127842 +313000 ekin = 1.92489041812718 | erot = 1.83277045127814 | epot = -22.490802859931 | etot = -18.7331419905256 +314000 ekin = 2.09288582482849 | erot = 3.1959722998652 | epot = -22.4338118394254 | etot = -17.1449537147317 +315000 ekin = 2.16369102652801 | erot = 2.93597548628521 | epot = -22.4469736533496 | etot = -17.3473071405364 +316000 ekin = 2.09245693384264 | erot = 1.807558537396 | epot = -22.3690695710527 | etot = -18.4690540998141 +317000 ekin = 2.36588943769063 | erot = 1.70568184689724 | epot = -22.3496046632177 | etot = -18.2780333786298 +318000 ekin = 1.83301083634324 | erot = 3.09521659572646 | epot = -22.3586080730087 | etot = -17.430380640939 +319000 ekin = 1.55798533508654 | erot = 2.374400525685 | epot = -22.3769508910799 | etot = -18.4445650303083 +320000 ekin = 2.96087389710191 | erot = 2.89099773614827 | epot = -22.4288122697123 | etot = -16.5769406364621 +321000 ekin = 3.19179841293413 | erot = 2.37305905207938 | epot = -22.5447709145936 | etot = -16.9799134495801 +322000 ekin = 3.10570427346294 | erot = 3.34188038301289 | epot = -22.580443523357 | etot = -16.1328588668812 +323000 ekin = 2.22962685798083 | erot = 2.03306866549118 | epot = -22.5997373536669 | etot = -18.3370418301949 +324000 ekin = 2.28811378374166 | erot = 2.14190372685336 | epot = -22.5597352990857 | etot = -18.1297177884906 +325000 ekin = 2.85757123939544 | erot = 2.33537312761609 | epot = -22.5231085637202 | etot = -17.3301641967086 +326000 ekin = 2.30070347083078 | erot = 2.23549787294263 | epot = -22.5151413151487 | etot = -17.9789399713752 +327000 ekin = 3.29082503272818 | erot = 1.92556360043753 | epot = -22.5231816508473 | etot = -17.3067930176816 +328000 ekin = 2.38165298551354 | erot = 1.63346978078624 | epot = -22.5231376952434 | etot = -18.5080149289436 +329000 ekin = 3.46430064220694 | erot = 2.33095343034691 | epot = -22.4569686289904 | etot = -16.6617145564365 +330000 ekin = 3.03486739022287 | erot = 2.39278089551369 | epot = -22.3332523924126 | etot = -16.905604106676 +331000 ekin = 2.30557375971102 | erot = 2.07089271354998 | epot = -22.2503996798711 | etot = -17.8739332066101 +332000 ekin = 1.60842407147764 | erot = 3.110396890796 | epot = -22.2247256358723 | etot = -17.5059046735987 +333000 ekin = 1.87112469334644 | erot = 3.30899727462101 | epot = -22.130065759788 | etot = -16.9499437918205 +334000 ekin = 2.39344914466899 | erot = 2.11606499087986 | epot = -22.052515122119 | etot = -17.5430009865702 +335000 ekin = 2.58946334556546 | erot = 2.68851920162594 | epot = -21.971164793944 | etot = -16.6931822467526 +336000 ekin = 2.41988877667505 | erot = 2.41525912575628 | epot = -21.8441556082519 | etot = -17.0090077058205 +337000 ekin = 2.33064340197969 | erot = 2.60509084649572 | epot = -21.8962678452425 | etot = -16.9605335967671 +338000 ekin = 1.96206714975463 | erot = 1.65377379268676 | epot = -21.8484931449949 | etot = -18.2326522025535 +339000 ekin = 1.55631939970369 | erot = 2.24373622444027 | epot = -21.8253755182891 | etot = -18.0253198941451 +340000 ekin = 2.70749090548453 | erot = 2.95739933680002 | epot = -21.8243135462175 | etot = -16.1594233039329 +341000 ekin = 2.44634541815133 | erot = 1.84695948440237 | epot = -21.9282158516816 | etot = -17.6349109491279 +342000 ekin = 2.51784295345496 | erot = 2.73626675676614 | epot = -21.9579426326808 | etot = -16.7038329224596 +343000 ekin = 3.41670961674692 | erot = 2.43111012770705 | epot = -21.9935092107186 | etot = -16.1456894662647 +344000 ekin = 2.58780800263767 | erot = 1.6930389050268 | epot = -22.0715354699269 | etot = -17.7906885622624 +345000 ekin = 2.57576456033189 | erot = 1.99487459437559 | epot = -22.1796629942929 | etot = -17.6090238395854 +346000 ekin = 2.40404980880465 | erot = 2.31288728866961 | epot = -22.1855258065435 | etot = -17.4685887090693 +347000 ekin = 2.28146784424865 | erot = 2.74513531512625 | epot = -22.2205619484594 | etot = -17.1939587890845 +348000 ekin = 2.26319568262242 | erot = 2.43454354691427 | epot = -22.2148038230762 | etot = -17.5170645935395 +349000 ekin = 1.98764147715107 | erot = 2.21856918820044 | epot = -22.2333110495202 | etot = -18.0271003841687 +350000 ekin = 2.08440088155067 | erot = 2.55841250738978 | epot = -22.2541078972618 | etot = -17.6112945083214 +351000 ekin = 2.38201758452314 | erot = 2.17974220056875 | epot = -22.2647718284383 | etot = -17.7030120433464 +352000 ekin = 2.75130853950625 | erot = 2.25801401818502 | epot = -22.2226031541769 | etot = -17.2132805964856 +353000 ekin = 2.39316894458245 | erot = 1.9622692189896 | epot = -22.1905585968626 | etot = -17.8351204332906 +354000 ekin = 2.60613964367264 | erot = 2.45699958173639 | epot = -22.0741463551659 | etot = -17.0110071297569 +355000 ekin = 1.80064206533144 | erot = 2.59773518186197 | epot = -22.011221342413 | etot = -17.6128440952196 +356000 ekin = 2.37699640398752 | erot = 3.09710102021834 | epot = -22.0299491911754 | etot = -16.5558517669695 +357000 ekin = 2.50986884955702 | erot = 1.91180399130884 | epot = -22.0481853325197 | etot = -17.6265124916538 +358000 ekin = 2.12558610604631 | erot = 2.6479682554889 | epot = -21.9447638703624 | etot = -17.1712095088272 +359000 ekin = 2.22688919900624 | erot = 2.23931556284384 | epot = -21.8085491928632 | etot = -17.3423444310132 +360000 ekin = 3.13527943466207 | erot = 2.8147567946821 | epot = -21.7902147579702 | etot = -15.840178528626 +361000 ekin = 2.71487331879396 | erot = 2.8877144694031 | epot = -21.8322461119152 | etot = -16.2296583237181 +362000 ekin = 2.515817675735 | erot = 3.0246147355251 | epot = -21.8359960107676 | etot = -16.2955635995075 +363000 ekin = 2.70354655291949 | erot = 2.04948095390169 | epot = -21.8699556802982 | etot = -17.116928173477 +364000 ekin = 2.34554467024059 | erot = 1.36382458642029 | epot = -21.9151567775916 | etot = -18.2057875209307 +365000 ekin = 2.00291957865484 | erot = 2.38153585819252 | epot = -21.8681661882236 | etot = -17.4837107513762 +366000 ekin = 2.16416218280056 | erot = 2.11489166860241 | epot = -21.7862692661643 | etot = -17.5072154147613 +367000 ekin = 2.90642004514044 | erot = 2.66688606213217 | epot = -21.7352532339732 | etot = -16.1619471267006 +368000 ekin = 2.23185601684558 | erot = 2.34205881571908 | epot = -21.7124134746584 | etot = -17.1384986420937 +369000 ekin = 2.15521118053823 | erot = 2.93659164111176 | epot = -21.6437028615637 | etot = -16.5519000399137 +370000 ekin = 2.4198441869984 | erot = 1.73242712802795 | epot = -21.6676625868509 | etot = -17.5153912718245 +371000 ekin = 2.30492028429812 | erot = 2.61127763357756 | epot = -21.6509011744132 | etot = -16.7347032565375 +372000 ekin = 2.96963579911545 | erot = 1.88141866012236 | epot = -21.6391346229962 | etot = -16.7880801637584 +373000 ekin = 3.14075275331208 | erot = 2.93731686024779 | epot = -21.6868881994144 | etot = -15.6088185858545 +374000 ekin = 3.04463795536237 | erot = 3.14447085467475 | epot = -21.7931849017047 | etot = -15.6040760916676 +375000 ekin = 2.39986353169888 | erot = 2.66264703557189 | epot = -21.7551227714398 | etot = -16.692612204169 +376000 ekin = 2.55064647974443 | erot = 2.67473669587464 | epot = -21.696903880931 | etot = -16.4715207053119 +377000 ekin = 2.8852049591096 | erot = 2.18098614239663 | epot = -21.6952272659367 | etot = -16.6290361644304 +378000 ekin = 2.45289138323383 | erot = 2.10679058068883 | epot = -21.7288468051836 | etot = -17.1691648412609 +379000 ekin = 2.53609345690701 | erot = 1.90940679695127 | epot = -21.7506211345922 | etot = -17.3051208807339 +380000 ekin = 2.72283735812631 | erot = 3.24838500978278 | epot = -21.7463635962089 | etot = -15.7751412282998 +381000 ekin = 2.45462865405655 | erot = 2.38504307590766 | epot = -21.7562222022035 | etot = -16.9165504722393 +382000 ekin = 1.80283057853964 | erot = 2.1374935723038 | epot = -21.6701942835523 | etot = -17.7298701327088 +383000 ekin = 1.73467369524417 | erot = 2.3108192426649 | epot = -21.6923619844203 | etot = -17.6468690465113 +384000 ekin = 1.9342846276238 | erot = 2.70905668846398 | epot = -21.7127338523707 | etot = -17.0693925362829 +385000 ekin = 1.68998612656995 | erot = 1.64115683316309 | epot = -21.7718687316805 | etot = -18.4407257719475 +386000 ekin = 1.78400139488241 | erot = 1.74778393778735 | epot = -21.836680877067 | etot = -18.3048955443972 +387000 ekin = 2.07818501197508 | erot = 2.07807279268733 | epot = -21.832055454303 | etot = -17.6757976496406 +388000 ekin = 1.66290950060047 | erot = 2.60797351732765 | epot = -21.8118307069785 | etot = -17.5409476890504 +389000 ekin = 2.21198900204585 | erot = 2.23421390729077 | epot = -21.7427524360538 | etot = -17.2965495267171 +390000 ekin = 1.66652818866883 | erot = 2.31347723913494 | epot = -21.7301442799172 | etot = -17.7501388521135 +391000 ekin = 1.8533948354001 | erot = 3.3132884098265 | epot = -21.8115260458304 | etot = -16.6448428006038 +392000 ekin = 1.58742216104324 | erot = 2.82110846571971 | epot = -21.8293545192998 | etot = -17.4208238925368 +393000 ekin = 2.11722620613808 | erot = 2.34344765418119 | epot = -21.8696915886196 | etot = -17.4090177283003 +394000 ekin = 1.75812741619619 | erot = 2.82419425154452 | epot = -21.8924899919106 | etot = -17.3101683241699 +395000 ekin = 1.65095705493153 | erot = 2.81412301374871 | epot = -21.9536401970573 | etot = -17.488560128377 +396000 ekin = 1.73767503056944 | erot = 2.21765951200349 | epot = -22.1029546817349 | etot = -18.147620139162 +397000 ekin = 1.77674477730128 | erot = 2.32452598687485 | epot = -22.2130001775225 | etot = -18.1117294133464 +398000 ekin = 2.65895177503898 | erot = 2.95633927860974 | epot = -22.2752931466756 | etot = -16.6600020930269 +399000 ekin = 2.03803363665377 | erot = 2.12344232072307 | epot = -22.2652656821057 | etot = -18.1037897247289 +400000 ekin = 2.04555714339347 | erot = 2.27233839044242 | epot = -22.3051350135305 | etot = -17.9872394796946 +401000 ekin = 2.15872349230843 | erot = 2.50519181279082 | epot = -22.3726160012138 | etot = -17.7087006961145 +402000 ekin = 2.37736861330784 | erot = 2.3210196208099 | epot = -22.4002021740759 | etot = -17.7018139399582 +403000 ekin = 2.46021709434135 | erot = 1.94696118347469 | epot = -22.4595514414876 | etot = -18.0523731636716 +404000 ekin = 2.77045691339541 | erot = 2.38769700494278 | epot = -22.6029152684925 | etot = -17.4447613501544 +405000 ekin = 2.3136465567458 | erot = 2.23279102592819 | epot = -22.704170194226 | etot = -18.1577326115521 +406000 ekin = 2.41170890033499 | erot = 2.77109231953927 | epot = -22.779806571174 | etot = -17.5970053512998 +407000 ekin = 2.35942219707683 | erot = 2.74328193450569 | epot = -22.836396275899 | etot = -17.7336921443165 +408000 ekin = 3.24790924688638 | erot = 1.7391244014667 | epot = -22.7651095148446 | etot = -17.7780758664915 +409000 ekin = 2.24830289645136 | erot = 2.34265544739425 | epot = -22.6995454603056 | etot = -18.1085871164599 +410000 ekin = 1.78296326417356 | erot = 2.10343999475669 | epot = -22.7273761758661 | etot = -18.8409729169359 +411000 ekin = 2.40205079722836 | erot = 2.79371172655516 | epot = -22.7437086077248 | etot = -17.5479460839413 +412000 ekin = 2.4827447274903 | erot = 2.66642432537184 | epot = -22.7490438870461 | etot = -17.5998748341839 +413000 ekin = 2.75975825991147 | erot = 1.99252624136793 | epot = -22.7296409338909 | etot = -17.9773564326115 +414000 ekin = 2.46171754591312 | erot = 1.56532549126561 | epot = -22.7020089470024 | etot = -18.6749659098237 +415000 ekin = 2.9412491128766 | erot = 2.93447949050541 | epot = -22.7167297662641 | etot = -16.8410011628821 +416000 ekin = 2.451529226545 | erot = 2.93177240269518 | epot = -22.679285885952 | etot = -17.2959842567118 +417000 ekin = 2.02304677035706 | erot = 2.34845196496212 | epot = -22.6359674216736 | etot = -18.2644686863544 +418000 ekin = 2.27202933065743 | erot = 2.78253971259171 | epot = -22.5709417374616 | etot = -17.5163726942125 +419000 ekin = 3.11399834748007 | erot = 1.5069444804289 | epot = -22.5346711742036 | etot = -17.9137283462946 +420000 ekin = 2.43157626989745 | erot = 2.33553639635962 | epot = -22.5241645646513 | etot = -17.7570518983943 +421000 ekin = 2.52273757815056 | erot = 1.68036667639443 | epot = -22.523670591424 | etot = -18.320566336879 +422000 ekin = 2.28707428015146 | erot = 1.95211017937543 | epot = -22.4864987695302 | etot = -18.2473143100033 +423000 ekin = 2.77128027363906 | erot = 1.83509225830907 | epot = -22.4676364752475 | etot = -17.8612639432993 +424000 ekin = 2.61658126968941 | erot = 1.92044025854228 | epot = -22.5053529183204 | etot = -17.9683313900887 +425000 ekin = 2.25690716213737 | erot = 2.3485630523016 | epot = -22.5471810198293 | etot = -17.9417108053903 +426000 ekin = 2.5401911697216 | erot = 1.58168199076436 | epot = -22.599451551521 | etot = -18.4775783910351 +427000 ekin = 2.61776589335417 | erot = 2.3289376640184 | epot = -22.673196553825 | etot = -17.7264929964524 +428000 ekin = 2.11718463198403 | erot = 3.04652352541351 | epot = -22.7510529806942 | etot = -17.5873448232966 +429000 ekin = 1.69509699892837 | erot = 2.32755685540312 | epot = -22.7391772285581 | etot = -18.7165233742266 +430000 ekin = 2.21470975507857 | erot = 2.51273009568295 | epot = -22.6682263206376 | etot = -17.9407864698761 +431000 ekin = 2.94401624259271 | erot = 2.52065679136838 | epot = -22.6769821981683 | etot = -17.2123091642072 +432000 ekin = 2.86039016721639 | erot = 2.10092531726113 | epot = -22.6856922787856 | etot = -17.7243767943081 +433000 ekin = 2.38577772852308 | erot = 1.92242037772747 | epot = -22.7525956133752 | etot = -18.4443975071246 +434000 ekin = 2.38240431006896 | erot = 2.10745905578944 | epot = -22.7586540042292 | etot = -18.2687906383708 +435000 ekin = 2.12286955240469 | erot = 2.34000354159217 | epot = -22.6319118730511 | etot = -18.1690387790542 +436000 ekin = 2.67385800386604 | erot = 2.59460579166868 | epot = -22.6404996973321 | etot = -17.3720359017973 +437000 ekin = 1.75959740929828 | erot = 2.43720192360986 | epot = -22.7030079938494 | etot = -18.5062086609412 +438000 ekin = 1.75120908430786 | erot = 2.28124118651858 | epot = -22.749190610227 | etot = -18.7167403394005 +439000 ekin = 1.75073242294502 | erot = 2.03624763446663 | epot = -22.7489457185962 | etot = -18.9619656611846 +440000 ekin = 2.07721967183055 | erot = 2.85858063288596 | epot = -22.8109744065491 | etot = -17.8751741018326 +441000 ekin = 1.60202985220682 | erot = 2.85100314352584 | epot = -22.7745689858311 | etot = -18.3215359900984 +442000 ekin = 2.27654314397087 | erot = 3.22274835717702 | epot = -22.7446035204748 | etot = -17.2453120193269 +443000 ekin = 1.93733014307339 | erot = 1.57432763299075 | epot = -22.7272800276947 | etot = -19.2156222516305 +444000 ekin = 1.75731366949631 | erot = 2.25504170254907 | epot = -22.6435278528204 | etot = -18.631172480775 +445000 ekin = 2.09887119167798 | erot = 2.26627204333156 | epot = -22.5193278168198 | etot = -18.1541845818103 +446000 ekin = 2.16625669770322 | erot = 2.62168464822181 | epot = -22.4290479239373 | etot = -17.6411065780122 +447000 ekin = 2.19819598279476 | erot = 2.11162819084596 | epot = -22.3774620810792 | etot = -18.0676379074385 +448000 ekin = 1.7755208645772 | erot = 1.64284712827749 | epot = -22.3894548684582 | etot = -18.9710868756035 +449000 ekin = 2.29637528825017 | erot = 1.5286287774847 | epot = -22.4548388263691 | etot = -18.6298347606342 +450000 ekin = 2.55872726173568 | erot = 1.95244709295837 | epot = -22.4761389570735 | etot = -17.9649646023794 +451000 ekin = 1.93483929977221 | erot = 1.57730203053738 | epot = -22.4721871402484 | etot = -18.9600458099388 +452000 ekin = 1.71591960523824 | erot = 4.15592526681975 | epot = -22.3869204664751 | etot = -16.5150755944171 +453000 ekin = 2.05784261741687 | erot = 2.49754472957529 | epot = -22.4247246256638 | etot = -17.8693372786717 +454000 ekin = 2.37473664452537 | erot = 3.37363200196795 | epot = -22.496641743959 | etot = -16.7482730974657 +455000 ekin = 1.73966540098562 | erot = 3.16990427576242 | epot = -22.3919175950499 | etot = -17.4823479183019 +456000 ekin = 2.41686819433944 | erot = 2.61137211811606 | epot = -22.3203430517439 | etot = -17.2921027392884 +457000 ekin = 2.87348571875052 | erot = 2.67840099268897 | epot = -22.3129445692579 | etot = -16.7610578578184 +458000 ekin = 1.89437239565888 | erot = 2.55463878014183 | epot = -22.4202394049443 | etot = -17.9712282291436 +459000 ekin = 1.87572781245208 | erot = 2.52613531614619 | epot = -22.4249057850463 | etot = -18.023042656448 +460000 ekin = 2.04813188453058 | erot = 2.20089271831971 | epot = -22.4011710022067 | etot = -18.1521463993564 +461000 ekin = 1.47247960021922 | erot = 1.40768398836064 | epot = -22.3586363246324 | etot = -19.4784727360526 +462000 ekin = 1.38503831902219 | erot = 2.34595020862052 | epot = -22.4837409423011 | etot = -18.7527524146584 +463000 ekin = 2.00645645258759 | erot = 1.18165989843029 | epot = -22.4806738518605 | etot = -19.2925575008426 +464000 ekin = 2.08237091480074 | erot = 3.07220535335028 | epot = -22.4836460827449 | etot = -17.3290698145939 +465000 ekin = 2.0456215542015 | erot = 1.86890585180634 | epot = -22.5174143411392 | etot = -18.6028869351313 +466000 ekin = 2.95986717673676 | erot = 2.11178510069291 | epot = -22.6235722981753 | etot = -17.5519200207456 +467000 ekin = 2.20953809644101 | erot = 2.57273746506495 | epot = -22.7571181950953 | etot = -17.9748426335893 +468000 ekin = 1.5902871353447 | erot = 2.01907967468793 | epot = -22.7769947042451 | etot = -19.1676278942124 +469000 ekin = 1.9462052385748 | erot = 2.93750281149461 | epot = -22.7672520333545 | etot = -17.8835439832851 +470000 ekin = 3.38174970242104 | erot = 2.36622797398471 | epot = -22.8494270221486 | etot = -17.1014493457428 +471000 ekin = 2.19235331714116 | erot = 1.88537594669814 | epot = -22.9012671707407 | etot = -18.8235379069014 +472000 ekin = 2.09266734001604 | erot = 2.08181669723127 | epot = -22.9459604070355 | etot = -18.7714763697882 +473000 ekin = 2.36590705985013 | erot = 2.6708545089404 | epot = -23.0062159802477 | etot = -17.9694544114572 +474000 ekin = 2.77035694449384 | erot = 2.3027678515899 | epot = -23.0283042070227 | etot = -17.955179410939 +475000 ekin = 2.81469924529784 | erot = 1.74801606053043 | epot = -22.9818727611313 | etot = -18.419157455303 +476000 ekin = 1.6614371664979 | erot = 2.66895679342948 | epot = -22.9607497426557 | etot = -18.6303557827283 +477000 ekin = 3.4013813766128 | erot = 2.47762083745631 | epot = -22.9863526077737 | etot = -17.1073503937045 +478000 ekin = 2.64900083423483 | erot = 1.91407757255602 | epot = -22.9956967968773 | etot = -18.4326183900864 +479000 ekin = 1.60377176066656 | erot = 2.03690854636729 | epot = -22.9622351913009 | etot = -19.321554884267 +480000 ekin = 2.06361598114192 | erot = 2.38288961387606 | epot = -22.9444711012275 | etot = -18.4979655062095 +481000 ekin = 3.10420446629087 | erot = 2.4564857948581 | epot = -22.8947513649008 | etot = -17.3340611037518 +482000 ekin = 3.72901587351966 | erot = 2.08724672578547 | epot = -22.7565389886474 | etot = -16.9402763893423 +483000 ekin = 2.80051858170061 | erot = 2.88284961334901 | epot = -22.621270459186 | etot = -16.9379022641364 +484000 ekin = 2.0110409785781 | erot = 3.72169931738832 | epot = -22.5566278703519 | etot = -16.8238875743855 +485000 ekin = 1.87367667342341 | erot = 2.09747077779511 | epot = -22.5747713031699 | etot = -18.6036238519514 +486000 ekin = 2.01419066693786 | erot = 1.53376047222564 | epot = -22.6617353485008 | etot = -19.1137842093373 +487000 ekin = 2.62466310274651 | erot = 2.8154565495424 | epot = -22.7635996267058 | etot = -17.3234799744169 +488000 ekin = 2.20017113992739 | erot = 2.63952142846597 | epot = -22.7912824752716 | etot = -17.9515899068783 +489000 ekin = 2.48973425231097 | erot = 1.93887082378345 | epot = -22.7821173566376 | etot = -18.3535122805431 +490000 ekin = 2.82031383172613 | erot = 2.1152704692751 | epot = -22.7439109707737 | etot = -17.8083266697725 +491000 ekin = 2.67150067218103 | erot = 2.60674263371376 | epot = -22.6902612982561 | etot = -17.4120179923614 +492000 ekin = 3.35859725231851 | erot = 2.09917303380754 | epot = -22.6792026914912 | etot = -17.2214324053652 +493000 ekin = 2.92706185972913 | erot = 2.61206418345318 | epot = -22.555890100553 | etot = -17.0167640573707 +494000 ekin = 3.40592557500485 | erot = 2.00651000685379 | epot = -22.4449277885912 | etot = -17.0324922067326 +495000 ekin = 2.82913240855034 | erot = 2.68876281432575 | epot = -22.3431571155508 | etot = -16.8252618926747 +496000 ekin = 2.68873100783268 | erot = 2.65459610018584 | epot = -22.3530288226937 | etot = -17.0097017146752 +497000 ekin = 2.15916102256083 | erot = 2.58178912964776 | epot = -22.3187762548927 | etot = -17.5778261026842 +498000 ekin = 2.1250851017953 | erot = 2.58172095004275 | epot = -22.2888001544895 | etot = -17.5819941026515 +499000 ekin = 2.34130861420783 | erot = 2.33488363451604 | epot = -22.3011081875454 | etot = -17.6249159388215 +500000 ekin = 2.85749511684744 | erot = 1.82527244658259 | epot = -22.3853764151975 | etot = -17.7026088517675 +501000 ekin = 2.41179591621454 | erot = 2.07214655971995 | epot = -22.4198306535951 | etot = -17.9358881776606 +502000 ekin = 2.0580038376515 | erot = 3.03025922314732 | epot = -22.4588141208809 | etot = -17.3705510600821 +503000 ekin = 2.24464497631497 | erot = 2.99486525785898 | epot = -22.4506192513903 | etot = -17.2111090172163 +504000 ekin = 1.80022602455725 | erot = 2.4742601796155 | epot = -22.4453216224399 | etot = -18.1708354182671 +505000 ekin = 2.44409230742744 | erot = 2.02809748474755 | epot = -22.50771443196 | etot = -18.035524639785 +506000 ekin = 2.53466734821408 | erot = 1.74485074876353 | epot = -22.5311895285302 | etot = -18.2516714315526 +507000 ekin = 3.23096993979711 | erot = 2.12667588504341 | epot = -22.5272680080029 | etot = -17.1696221831624 +508000 ekin = 2.87809924914958 | erot = 2.23647435070733 | epot = -22.5735852765105 | etot = -17.4590116766536 +509000 ekin = 3.09666803691483 | erot = 2.01344817227328 | epot = -22.5531322135987 | etot = -17.4430160044106 +510000 ekin = 2.89347551190587 | erot = 1.87907637088166 | epot = -22.5722142851241 | etot = -17.7996624023365 +511000 ekin = 2.89557048228876 | erot = 2.26727517274045 | epot = -22.6021965971202 | etot = -17.439350942091 +512000 ekin = 1.80499322219008 | erot = 2.06104103685542 | epot = -22.5082384805065 | etot = -18.642204221461 +513000 ekin = 1.86582605008159 | erot = 1.80881245799596 | epot = -22.4818731450098 | etot = -18.8072346369322 +514000 ekin = 1.66893021142187 | erot = 2.76856699398954 | epot = -22.5144633272087 | etot = -18.0769661217973 +515000 ekin = 2.16870417972369 | erot = 2.03793643176127 | epot = -22.5725374419723 | etot = -18.3658968304873 +516000 ekin = 1.95862575209641 | erot = 3.55790203033117 | epot = -22.5675974691126 | etot = -17.051069686685 +517000 ekin = 2.10116190921287 | erot = 1.8703746684216 | epot = -22.5643410282357 | etot = -18.5928044506012 +518000 ekin = 2.35762114087238 | erot = 2.34678356890067 | epot = -22.5789498872261 | etot = -17.874545177453 +519000 ekin = 1.4965579156146 | erot = 1.37620919030064 | epot = -22.5775405953339 | etot = -19.7047734894186 +520000 ekin = 2.20583131350858 | erot = 2.06518236580453 | epot = -22.6051420155062 | etot = -18.3341283361931 +521000 ekin = 2.11936831082606 | erot = 1.89313676730226 | epot = -22.6824826885911 | etot = -18.6699776104628 +522000 ekin = 2.43972156166519 | erot = 2.29575985894378 | epot = -22.7597964571688 | etot = -18.0243150365599 +523000 ekin = 2.47148532971583 | erot = 2.62592855606052 | epot = -22.8218100826241 | etot = -17.7243961968478 +524000 ekin = 2.83867159838233 | erot = 1.67228239212566 | epot = -22.9130691352048 | etot = -18.4021151446968 +525000 ekin = 2.33707759686424 | erot = 2.11666157542524 | epot = -22.9343168153401 | etot = -18.4805776430506 +526000 ekin = 2.78556314383173 | erot = 2.12502967301725 | epot = -22.9632272664466 | etot = -18.0526344495976 +527000 ekin = 2.67476397366556 | erot = 2.10678170752056 | epot = -23.0109160127258 | etot = -18.2293703315396 +528000 ekin = 3.11020438334646 | erot = 2.16717572821384 | epot = -23.0743097715177 | etot = -17.7969296599574 +529000 ekin = 1.90071372306354 | erot = 2.29269386063507 | epot = -23.0742513713216 | etot = -18.880843787623 +530000 ekin = 2.54935777739561 | erot = 3.44632009130416 | epot = -22.9815707708391 | etot = -16.9858929021393 +531000 ekin = 1.98646544552742 | erot = 1.84284731266331 | epot = -22.8840867927685 | etot = -19.0547740345778 +532000 ekin = 2.34497208518389 | erot = 2.20242825249901 | epot = -22.958017128877 | etot = -18.4106167911941 +533000 ekin = 2.04465189646124 | erot = 2.5988852213048 | epot = -23.0954673727488 | etot = -18.4519302549827 +534000 ekin = 2.18099982404014 | erot = 2.24509264512596 | epot = -23.1672915876949 | etot = -18.7411991185288 +535000 ekin = 2.46459047030509 | erot = 2.52567370572274 | epot = -23.2601041392818 | etot = -18.269839963254 +536000 ekin = 2.40944341542506 | erot = 3.07014221153817 | epot = -23.3294178896885 | etot = -17.8498322627253 +537000 ekin = 1.46836063591622 | erot = 3.04877831235775 | epot = -23.3582488035726 | etot = -18.8411098552986 +538000 ekin = 2.2322723564918 | erot = 1.93698675675114 | epot = -23.3840280699676 | etot = -19.2147689567247 +539000 ekin = 2.65850305482382 | erot = 1.70915364045623 | epot = -23.4835953822242 | etot = -19.1159386869442 +540000 ekin = 2.15389248554489 | erot = 1.94073382714967 | epot = -23.5227953658549 | etot = -19.4281690531603 +541000 ekin = 2.67641186082159 | erot = 2.24709344305834 | epot = -23.5427111580002 | etot = -18.6192058541203 +542000 ekin = 2.10429644506714 | erot = 2.41109271626466 | epot = -23.504268251071 | etot = -18.9888790897392 +543000 ekin = 1.88696147522521 | erot = 2.545986170319 | epot = -23.4573858832303 | etot = -19.0244382376861 +544000 ekin = 2.53894413626458 | erot = 1.83894339654212 | epot = -23.447037705898 | etot = -19.0691501730913 +545000 ekin = 2.2449929565181 | erot = 3.05817804399732 | epot = -23.6401013875395 | etot = -18.3369303870241 +546000 ekin = 2.38995007911114 | erot = 1.73896404887933 | epot = -23.6250705214727 | etot = -19.4961563934822 +547000 ekin = 2.53772946939786 | erot = 3.02671406060461 | epot = -23.6172206165977 | etot = -18.0527770865952 +548000 ekin = 2.30643053883799 | erot = 2.12291748181918 | epot = -23.6947786726432 | etot = -19.265430651986 +549000 ekin = 2.50325148970644 | erot = 2.43753928660968 | epot = -23.6482202119214 | etot = -18.7074294356052 +550000 ekin = 2.07278457584903 | erot = 1.98823624738949 | epot = -23.6224210624574 | etot = -19.5614002392189 +551000 ekin = 2.20187048094412 | erot = 2.1743107800257 | epot = -23.5352962443151 | etot = -19.1591149833453 +552000 ekin = 2.138048712317 | erot = 2.28135917444489 | epot = -23.5978298104151 | etot = -19.1784219236532 +553000 ekin = 2.42650743515903 | erot = 2.89235296005631 | epot = -23.5454068695436 | etot = -18.2265464743283 +554000 ekin = 2.31243694700819 | erot = 2.73411780294884 | epot = -23.4404612498823 | etot = -18.3939064999252 +555000 ekin = 2.25631450111253 | erot = 2.70826767236547 | epot = -23.3810480325839 | etot = -18.4164658591059 +556000 ekin = 2.42187654466562 | erot = 1.81816757766949 | epot = -23.3335658342219 | etot = -19.0935217118868 +557000 ekin = 2.89583868407859 | erot = 2.59800113316269 | epot = -23.348377375344 | etot = -17.8545375581027 +558000 ekin = 2.65744373001509 | erot = 2.27566901958148 | epot = -23.229384025348 | etot = -18.2962712757514 +559000 ekin = 2.40736894715472 | erot = 3.48404550901825 | epot = -23.2950530086045 | etot = -17.4036385524315 +560000 ekin = 2.51394452480884 | erot = 2.4472528185523 | epot = -23.3548725200314 | etot = -18.3936751766703 +561000 ekin = 2.78696960734098 | erot = 2.18117562469108 | epot = -23.367099011436 | etot = -18.3989537794039 +562000 ekin = 2.60590866354869 | erot = 1.82255499079639 | epot = -23.3670125949106 | etot = -18.9385489405655 +563000 ekin = 2.69475597498162 | erot = 2.75081051570648 | epot = -23.3213805671121 | etot = -17.875814076424 +564000 ekin = 2.62204591899764 | erot = 2.49524198212383 | epot = -23.2345685046841 | etot = -18.1172806035626 +565000 ekin = 2.67044367859168 | erot = 2.01330141540311 | epot = -23.2168974338887 | etot = -18.5331523398939 +566000 ekin = 2.13856275677523 | erot = 3.1447022522953 | epot = -23.162471502403 | etot = -17.8792064933325 +567000 ekin = 2.52010093960199 | erot = 2.13254469832705 | epot = -23.1518584744761 | etot = -18.499212836547 +568000 ekin = 2.28303629721264 | erot = 2.38209001003274 | epot = -23.1558738946393 | etot = -18.4907475873939 +569000 ekin = 3.02199429959192 | erot = 2.33409896439 | epot = -23.098858714014 | etot = -17.742765450032 +570000 ekin = 2.68736138164811 | erot = 2.91449049675473 | epot = -23.0516588224656 | etot = -17.4498069440628 +571000 ekin = 2.4201706123568 | erot = 2.30930147292481 | epot = -22.9494196307347 | etot = -18.2199475454531 +572000 ekin = 1.96101491359208 | erot = 3.17564644151202 | epot = -22.9019671727356 | etot = -17.7653058176315 +573000 ekin = 1.77231254512265 | erot = 3.2959074591727 | epot = -23.0329704228571 | etot = -17.9647504185618 +574000 ekin = 2.45195460796476 | erot = 2.33093773153734 | epot = -23.1880178627738 | etot = -18.4051255232717 +575000 ekin = 2.45020502461256 | erot = 2.4698820279554 | epot = -23.1834275192561 | etot = -18.2633404666881 +576000 ekin = 2.39426958146274 | erot = 2.18334419303673 | epot = -23.165586753046 | etot = -18.5879729785466 +577000 ekin = 2.42087612822122 | erot = 2.8078297015673 | epot = -23.1889846114073 | etot = -17.9602787816187 +578000 ekin = 2.47469593268156 | erot = 2.22291754195604 | epot = -23.1822026147549 | etot = -18.4845891401173 +579000 ekin = 1.99641516200814 | erot = 3.00564689499868 | epot = -23.2220374443818 | etot = -18.219975387375 +580000 ekin = 1.80326364254896 | erot = 2.62493677026808 | epot = -23.2725597079199 | etot = -18.8443592951029 +581000 ekin = 2.54320565466448 | erot = 2.56546557497723 | epot = -23.2936203171846 | etot = -18.1849490875429 +582000 ekin = 2.7760920595553 | erot = 1.7054369481595 | epot = -23.3188805344426 | etot = -18.8373515267278 +583000 ekin = 3.13415689631058 | erot = 2.13862743264097 | epot = -23.4032331278423 | etot = -18.1304487988907 +584000 ekin = 2.79256202281284 | erot = 1.86237066580274 | epot = -23.4507356031754 | etot = -18.7958029145598 +585000 ekin = 2.40352636193977 | erot = 1.43972962791954 | epot = -23.4948475688155 | etot = -19.6515915789562 +586000 ekin = 2.08429136741348 | erot = 2.19251166266265 | epot = -23.4108290375219 | etot = -19.1340260074458 +587000 ekin = 2.94108400136396 | erot = 2.57342077096898 | epot = -23.3540972375961 | etot = -17.8395924652632 +588000 ekin = 2.72217756938907 | erot = 2.61651915812691 | epot = -23.229726324284 | etot = -17.891029596768 +589000 ekin = 2.21949422254638 | erot = 2.3311223729484 | epot = -23.150949548888 | etot = -18.6003329533932 +590000 ekin = 1.81402039776171 | erot = 2.05517606383124 | epot = -23.0478545255486 | etot = -19.1786580639557 +591000 ekin = 1.58417624910412 | erot = 2.41463211542345 | epot = -23.0177633874473 | etot = -19.0189550229197 +592000 ekin = 1.98644093041263 | erot = 1.96551923696644 | epot = -22.9894017313741 | etot = -19.037441563995 +593000 ekin = 1.88204814648092 | erot = 1.95829012430934 | epot = -22.9815982306237 | etot = -19.1412599598334 +594000 ekin = 2.81360399014313 | erot = 2.15645684811238 | epot = -22.9751895785633 | etot = -18.0051287403077 +595000 ekin = 3.09138667876659 | erot = 1.85939570103404 | epot = -22.9585503153314 | etot = -18.0077679355308 +596000 ekin = 2.88475079255431 | erot = 1.99291497545754 | epot = -22.9694795630784 | etot = -18.0918137950666 +597000 ekin = 3.56180105071194 | erot = 2.46630922350926 | epot = -22.9861357432383 | etot = -16.9580254690171 +598000 ekin = 4.25212279079266 | erot = 2.48959233670472 | epot = -23.0214618233768 | etot = -16.2797466958794 +599000 ekin = 3.7244632603479 | erot = 2.76139687839883 | epot = -23.0721196129427 | etot = -16.5862594741959 +600000 ekin = 3.46467571149548 | erot = 1.76392307266267 | epot = -23.1890443898223 | etot = -17.9604456056642 +601000 ekin = 3.0310177628253 | erot = 3.28042241831116 | epot = -23.2392242833269 | etot = -16.9277841021904 +602000 ekin = 2.23251522550048 | erot = 1.93410139388427 | epot = -23.2748311690052 | etot = -19.1082145496205 +603000 ekin = 1.52395184313396 | erot = 2.30579905635095 | epot = -23.3079770801695 | etot = -19.4782261806846 +604000 ekin = 1.80277509473345 | erot = 3.26982922397805 | epot = -23.3021805347927 | etot = -18.2295762160812 +605000 ekin = 1.69061269141421 | erot = 2.90357416013347 | epot = -23.2880125710927 | etot = -18.693825719545 +606000 ekin = 2.35348879310444 | erot = 2.05826930628853 | epot = -23.2259863126357 | etot = -18.8142282132427 +607000 ekin = 2.98750155196662 | erot = 1.93245034618772 | epot = -23.1569905313344 | etot = -18.2370386331801 +608000 ekin = 3.25247562357662 | erot = 2.87367209024389 | epot = -23.1243437665535 | etot = -16.998196052733 +609000 ekin = 2.74562851506243 | erot = 2.46957178784349 | epot = -23.1378453224525 | etot = -17.9226450195466 +610000 ekin = 3.56937899101944 | erot = 1.85394286166138 | epot = -23.1342553563961 | etot = -17.7109335037153 +611000 ekin = 3.25034255711548 | erot = 2.16992689142413 | epot = -23.0420891001313 | etot = -17.6218196515917 +612000 ekin = 2.95654106669507 | erot = 2.13931254426743 | epot = -23.0506038845264 | etot = -17.9547502735639 +613000 ekin = 3.04973095155775 | erot = 1.87979868094329 | epot = -22.9901336683938 | etot = -18.0606040358928 +614000 ekin = 3.00995775064021 | erot = 1.70679828403894 | epot = -23.0067400319172 | etot = -18.2899839972381 +615000 ekin = 2.21837740297639 | erot = 2.65601107560568 | epot = -22.9594109490335 | etot = -18.0850224704514 +616000 ekin = 1.9492997573226 | erot = 2.08809832862859 | epot = -22.9058047688739 | etot = -18.8684066829227 +617000 ekin = 2.34987504209514 | erot = 3.31816085594407 | epot = -22.8092343894311 | etot = -17.1411984913919 +618000 ekin = 2.24263426864651 | erot = 2.25720621146615 | epot = -22.8020578987413 | etot = -18.3022174186286 +619000 ekin = 1.97180881105029 | erot = 2.07875245552439 | epot = -22.7569606401772 | etot = -18.7063993736025 +620000 ekin = 2.39044144530086 | erot = 2.89229500628476 | epot = -22.7088725220114 | etot = -17.4261360704257 +621000 ekin = 2.15150678521736 | erot = 2.30775677443908 | epot = -22.643940119738 | etot = -18.1846765600816 +622000 ekin = 2.0028430350823 | erot = 2.78278646933244 | epot = -22.600112912221 | etot = -17.8144834078063 +623000 ekin = 2.19528283622071 | erot = 2.14002571477316 | epot = -22.666620119306 | etot = -18.3313115683121 +624000 ekin = 2.82040068944897 | erot = 2.57349826686042 | epot = -22.7167317153813 | etot = -17.3228327590719 +625000 ekin = 2.98627918034148 | erot = 1.57679569211939 | epot = -22.7237278324305 | etot = -18.1606529599696 +626000 ekin = 2.37348083921872 | erot = 1.88550722657484 | epot = -22.7032586894344 | etot = -18.4442706236409 +627000 ekin = 2.35195177608881 | erot = 2.01446777503463 | epot = -22.7112770388174 | etot = -18.344857487694 +628000 ekin = 2.50881254425373 | erot = 1.56688558879362 | epot = -22.6405205013867 | etot = -18.5648223683393 +629000 ekin = 2.58514893297873 | erot = 1.70970168729388 | epot = -22.5610370580219 | etot = -18.2661864377493 +630000 ekin = 2.78720199311866 | erot = 2.91114841200295 | epot = -22.4713018556232 | etot = -16.7729514505016 +631000 ekin = 2.4617589215552 | erot = 2.66187466993095 | epot = -22.4061953621981 | etot = -17.282561770712 +632000 ekin = 2.67568812509024 | erot = 2.67916251422212 | epot = -22.3286212206811 | etot = -16.9737705813688 +633000 ekin = 2.42046368116991 | erot = 2.0959495936055 | epot = -22.2764051897282 | etot = -17.7599919149528 +634000 ekin = 2.1766138388507 | erot = 1.75221904598353 | epot = -22.2464672562848 | etot = -18.3176343714506 +635000 ekin = 2.1303374537182 | erot = 2.11558346598702 | epot = -22.1559890122107 | etot = -17.9100680925054 +636000 ekin = 2.03262388834245 | erot = 1.68380166560562 | epot = -22.2457935658938 | etot = -18.5293680119458 +637000 ekin = 2.39791285236697 | erot = 2.55917753311606 | epot = -22.4447998775231 | etot = -17.4877094920401 +638000 ekin = 2.15469983815169 | erot = 3.28400540345815 | epot = -22.4075976338996 | etot = -16.9688923922898 +639000 ekin = 1.81811684885083 | erot = 2.75659290480155 | epot = -22.3748011521987 | etot = -17.8000913985464 +640000 ekin = 1.99907387989529 | erot = 2.08952122746439 | epot = -22.3717813517436 | etot = -18.283186244384 +641000 ekin = 2.66328164143483 | erot = 3.02619691580941 | epot = -22.2647370196577 | etot = -16.5752584624134 +642000 ekin = 2.88967061145595 | erot = 2.59057169345598 | epot = -22.23475748516 | etot = -16.7545151802481 +643000 ekin = 2.79246415244629 | erot = 2.87517098573249 | epot = -22.2468989126934 | etot = -16.5792637745146 +644000 ekin = 2.27988542188579 | erot = 3.04855388745644 | epot = -22.2349136242582 | etot = -16.906474314916 +645000 ekin = 3.01613981708155 | erot = 2.4967822399052 | epot = -22.3345075492296 | etot = -16.8215854922429 +646000 ekin = 2.21704249586791 | erot = 2.60354951531734 | epot = -22.2671914610386 | etot = -17.4465994498533 +647000 ekin = 2.37597087431337 | erot = 2.09971950840957 | epot = -22.4060809913804 | etot = -17.9303906086575 +648000 ekin = 2.4714436262309 | erot = 2.63569146556463 | epot = -22.423642714225 | etot = -17.3165076224295 +649000 ekin = 2.53468077746691 | erot = 2.34586903824308 | epot = -22.358445267116 | etot = -17.477895451406 +650000 ekin = 2.9010220783452 | erot = 2.43748900585602 | epot = -22.235082780767 | etot = -16.8965716965658 +651000 ekin = 2.43937394370796 | erot = 2.32097040047332 | epot = -22.1007717206118 | etot = -17.3404273764305 +652000 ekin = 3.22983264752039 | erot = 1.97644426162264 | epot = -22.1139672910572 | etot = -16.9076903819141 +653000 ekin = 3.42414251849354 | erot = 2.79487810087101 | epot = -22.1558408334809 | etot = -15.9368202141163 +654000 ekin = 2.15889671735112 | erot = 2.36472973550593 | epot = -22.1974951138068 | etot = -17.6738686609497 +655000 ekin = 2.65852679982884 | erot = 1.70572386028398 | epot = -22.2627111956629 | etot = -17.8984605355501 +656000 ekin = 2.48541797006401 | erot = 2.06347531107756 | epot = -22.3150691564122 | etot = -17.7661758752707 +657000 ekin = 2.69778549496517 | erot = 2.20386261244986 | epot = -22.4300467083325 | etot = -17.5283986009175 +658000 ekin = 2.77197513377729 | erot = 2.5072948475956 | epot = -22.5474407814621 | etot = -17.2681708000892 +659000 ekin = 3.66874079211363 | erot = 2.11838086144899 | epot = -22.5519111820512 | etot = -16.7647895284886 +660000 ekin = 2.97388996619018 | erot = 2.92112069101806 | epot = -22.6187600322739 | etot = -16.7237493750657 +661000 ekin = 2.78763059394641 | erot = 2.30401970578286 | epot = -22.7111345560961 | etot = -17.6194842563668 +662000 ekin = 2.98299477151657 | erot = 1.34778890968014 | epot = -22.712605002436 | etot = -18.3818213212393 +663000 ekin = 2.06206406341935 | erot = 2.49091694129999 | epot = -22.6743419399864 | etot = -18.121360935267 +664000 ekin = 1.46165423849889 | erot = 1.88506472859125 | epot = -22.7282890093398 | etot = -19.3815700422497 +665000 ekin = 1.35273695073317 | erot = 2.42195808060362 | epot = -22.7162067017985 | etot = -18.9415116704617 +666000 ekin = 1.89921915483213 | erot = 1.88531092594892 | epot = -22.7370741866503 | etot = -18.9525441058693 +667000 ekin = 2.90243379314502 | erot = 1.97614154053879 | epot = -22.7577380902139 | etot = -17.8791627565301 +668000 ekin = 2.88439733908879 | erot = 3.01316244247058 | epot = -22.6944666694957 | etot = -16.7969068879363 +669000 ekin = 2.54687231970458 | erot = 2.87359405758465 | epot = -22.6569831183116 | etot = -17.2365167410224 +670000 ekin = 2.21301768070541 | erot = 2.27765188013648 | epot = -22.6308484396801 | etot = -18.1401788788382 +671000 ekin = 2.58683275746298 | erot = 2.41409834599394 | epot = -22.7246788592801 | etot = -17.7237477558232 +672000 ekin = 3.29079177090022 | erot = 1.91261376234837 | epot = -22.8001667297379 | etot = -17.5967611964893 +673000 ekin = 2.84673402140676 | erot = 3.00764974897873 | epot = -22.7284025915001 | etot = -16.8740188211146 +674000 ekin = 2.42053568766569 | erot = 2.26590883890938 | epot = -22.6284483786375 | etot = -17.9420038520624 +675000 ekin = 1.96378820155452 | erot = 2.06502777032928 | epot = -22.51415650415 | etot = -18.4853405322662 +676000 ekin = 2.37987332690053 | erot = 1.93897030281589 | epot = -22.4622738554879 | etot = -18.1434302257714 +677000 ekin = 2.62785237684978 | erot = 2.04858248933864 | epot = -22.4668107703719 | etot = -17.7903759041835 +678000 ekin = 2.06360362245241 | erot = 2.31478537085112 | epot = -22.4535526716361 | etot = -18.0751636783326 +679000 ekin = 2.29534664965827 | erot = 3.11695224810765 | epot = -22.5315135213968 | etot = -17.1192146236308 +680000 ekin = 2.77369826886665 | erot = 2.79006418020504 | epot = -22.5458781878731 | etot = -16.9821157388014 +681000 ekin = 2.53921147867385 | erot = 2.45485065209125 | epot = -22.6209291892887 | etot = -17.6268670585236 +682000 ekin = 2.49239283345666 | erot = 2.17277195118013 | epot = -22.5585253944368 | etot = -17.8933606098 +683000 ekin = 2.31649836542777 | erot = 1.55870522096413 | epot = -22.4825872818582 | etot = -18.6073836954663 +684000 ekin = 3.16310193002238 | erot = 2.41685736208791 | epot = -22.523230555191 | etot = -16.9432712630807 +685000 ekin = 3.45688595061428 | erot = 1.65797437511731 | epot = -22.5532406426393 | etot = -17.4383803169077 +686000 ekin = 3.07151502570858 | erot = 2.40426982374968 | epot = -22.5000639933867 | etot = -17.0242791439284 +687000 ekin = 2.88949352966058 | erot = 2.7238056050836 | epot = -22.3550217707533 | etot = -16.7417226360091 +688000 ekin = 1.80054884787415 | erot = 2.30103168557514 | epot = -22.2966882319421 | etot = -18.1951076984928 +689000 ekin = 2.64615904696514 | erot = 2.02804270215569 | epot = -22.2971499666841 | etot = -17.6229482175633 +690000 ekin = 2.74509582020304 | erot = 2.21308151884789 | epot = -22.2232873685679 | etot = -17.2651100295169 +691000 ekin = 3.22973625495416 | erot = 1.79659776362201 | epot = -22.1738233446911 | etot = -17.1474893261149 +692000 ekin = 3.29006251848601 | erot = 2.65455993734058 | epot = -22.1381299825657 | etot = -16.1935075267391 +693000 ekin = 3.00782385068016 | erot = 1.87988611083812 | epot = -22.0870866906686 | etot = -17.1993767291503 +694000 ekin = 2.75349969517394 | erot = 1.96196264346628 | epot = -22.0466569559902 | etot = -17.33119461735 +695000 ekin = 2.74843837441231 | erot = 2.04242579206469 | epot = -22.0120255611129 | etot = -17.2211613946359 +696000 ekin = 2.61118397057101 | erot = 2.51560421142858 | epot = -22.0291666802225 | etot = -16.9023784982229 +697000 ekin = 2.04895161009847 | erot = 2.41377542161681 | epot = -22.0475575829813 | etot = -17.5848305512661 +698000 ekin = 2.33205499894114 | erot = 1.26426607996476 | epot = -22.0891584682771 | etot = -18.4928373893712 +699000 ekin = 2.52365738372774 | erot = 2.88607619964718 | epot = -22.0575161973125 | etot = -16.6477826139376 +700000 ekin = 2.08703154176849 | erot = 3.31918856993651 | epot = -22.043496292523 | etot = -16.637276180818 +701000 ekin = 2.63454496534449 | erot = 1.84779300509081 | epot = -22.0766662152512 | etot = -17.5943282448159 +702000 ekin = 3.08829740869393 | erot = 1.78434998288706 | epot = -22.0748863622431 | etot = -17.2022389706621 +703000 ekin = 2.56007358655962 | erot = 2.26155500183646 | epot = -22.1026908977867 | etot = -17.2810623093906 +704000 ekin = 2.12477400999169 | erot = 2.08457952130484 | epot = -22.1230711325941 | etot = -17.9137176012976 +705000 ekin = 2.23099785424598 | erot = 2.02835190629231 | epot = -22.2359796293319 | etot = -17.9766298687936 +706000 ekin = 2.85888825530194 | erot = 2.83086143547529 | epot = -22.3500389599658 | etot = -16.6602892691886 +707000 ekin = 2.3480098030021 | erot = 2.49047973295143 | epot = -22.4420709095522 | etot = -17.6035813735987 +708000 ekin = 2.15687040039009 | erot = 1.89481927076687 | epot = -22.5427181126696 | etot = -18.4910284415126 +709000 ekin = 2.06126314379796 | erot = 2.64275166601122 | epot = -22.6917747885766 | etot = -17.9877599787674 +710000 ekin = 1.82554938445181 | erot = 2.07235995944929 | epot = -22.8201377385632 | etot = -18.9222283946621 +711000 ekin = 2.12298269627501 | erot = 1.73663135406234 | epot = -22.8023637488401 | etot = -18.9427496985027 +712000 ekin = 1.89441290644275 | erot = 1.81368671766166 | epot = -22.8122394708736 | etot = -19.1041398467692 +713000 ekin = 2.34039314906729 | erot = 2.24025735859079 | epot = -22.739230452663 | etot = -18.1585799450049 +714000 ekin = 2.23394879997726 | erot = 2.28215619335759 | epot = -22.7197007411881 | etot = -18.2035957478533 +715000 ekin = 2.57842687399601 | erot = 2.70596818962316 | epot = -22.7225303697053 | etot = -17.4381353060861 +716000 ekin = 2.777342167833 | erot = 2.9530742807956 | epot = -22.7551711123855 | etot = -17.0247546637569 +717000 ekin = 3.05821476760519 | erot = 1.70402888768233 | epot = -22.805004145031 | etot = -18.0427604897435 +718000 ekin = 2.58403702020119 | erot = 2.7276869575009 | epot = -22.8377652482164 | etot = -17.5260412705143 +719000 ekin = 4.04281043169349 | erot = 2.57288772340244 | epot = -22.765151213101 | etot = -16.1494530580051 +720000 ekin = 2.2626844436645 | erot = 2.05854032263456 | epot = -22.7210270971108 | etot = -18.3998023308117 +721000 ekin = 2.61229526180485 | erot = 1.50190620429945 | epot = -22.6872472176703 | etot = -18.573045751566 +722000 ekin = 2.12130222145933 | erot = 2.47430249425283 | epot = -22.6492037761001 | etot = -18.0535990603879 +723000 ekin = 2.34495921259014 | erot = 2.00001594177129 | epot = -22.6840132581792 | etot = -18.3390381038178 +724000 ekin = 1.60988468746473 | erot = 1.86898213056776 | epot = -22.7229141429322 | etot = -19.2440473248997 +725000 ekin = 1.98873703681155 | erot = 2.69421181813058 | epot = -22.7105382062835 | etot = -18.0275893513414 +726000 ekin = 2.00486594971194 | erot = 1.88744282533496 | epot = -22.7145995160264 | etot = -18.8222907409795 +727000 ekin = 2.36965727388931 | erot = 1.97771456567968 | epot = -22.7738359375483 | etot = -18.4264640979793 +728000 ekin = 3.35107369108538 | erot = 2.66873491563057 | epot = -22.8576831721942 | etot = -16.8378745654783 +729000 ekin = 2.78137391509267 | erot = 2.39427763566612 | epot = -22.9964454563738 | etot = -17.8207939056151 +730000 ekin = 2.94732376078577 | erot = 2.46572632898526 | epot = -23.061543959858 | etot = -17.648493870087 +731000 ekin = 2.3655947471903 | erot = 2.57962564204578 | epot = -23.1418772794081 | etot = -18.196656890172 +732000 ekin = 2.37054326957061 | erot = 2.27737906066013 | epot = -23.1533463942089 | etot = -18.5054240639782 +733000 ekin = 2.84223530802968 | erot = 2.87780967364454 | epot = -23.1651159858109 | etot = -17.4450710041367 +734000 ekin = 2.07281469390073 | erot = 2.84899684376724 | epot = -23.1266412632701 | etot = -18.2048297256022 +735000 ekin = 2.24252699011017 | erot = 2.42167788333885 | epot = -23.081639080379 | etot = -18.41743420693 +736000 ekin = 1.90429954179403 | erot = 2.00615427805272 | epot = -23.0665137080943 | etot = -19.1560598882476 +737000 ekin = 2.52358234623967 | erot = 2.96408613726945 | epot = -23.0498694785062 | etot = -17.562200994997 +738000 ekin = 2.29815228938801 | erot = 2.99337630493273 | epot = -23.0531374110373 | etot = -17.7616088167165 +739000 ekin = 2.10323839566883 | erot = 2.36218654019378 | epot = -23.1209183366636 | etot = -18.655493400801 +740000 ekin = 2.65902408892739 | erot = 2.31758820313662 | epot = -23.0239864631476 | etot = -18.0473741710836 +741000 ekin = 2.88509339134713 | erot = 1.74482801012006 | epot = -22.9368579089963 | etot = -18.3069365075291 +742000 ekin = 2.11922667941259 | erot = 1.93684947156234 | epot = -22.8269253642457 | etot = -18.7708492132708 +743000 ekin = 2.34108734337621 | erot = 2.36593738673209 | epot = -22.783708876953 | etot = -18.0766841468447 +744000 ekin = 2.01297679191398 | erot = 1.65216031512074 | epot = -22.7764820246243 | etot = -19.1113449175895 +745000 ekin = 1.73133017113515 | erot = 1.7176467257586 | epot = -22.6953133444038 | etot = -19.2463364475101 +746000 ekin = 1.93685820803391 | erot = 2.16961525795798 | epot = -22.6422856732894 | etot = -18.5358122072975 +747000 ekin = 2.71054987223223 | erot = 2.52037576286435 | epot = -22.6131171255895 | etot = -17.3821914904929 +748000 ekin = 2.55015048250253 | erot = 2.69537742835584 | epot = -22.6616400107092 | etot = -17.4161120998508 +749000 ekin = 2.4743403066993 | erot = 2.01464607005272 | epot = -22.6951524837167 | etot = -18.2061661069646 +750000 ekin = 2.72230033116892 | erot = 1.60952725065647 | epot = -22.7320627310186 | etot = -18.4002351491932 +751000 ekin = 2.51043142470836 | erot = 1.80224959894129 | epot = -22.6780351335436 | etot = -18.3653541098939 +752000 ekin = 2.63659326252806 | erot = 1.51190288425088 | epot = -22.5566638983436 | etot = -18.4081677515646 +753000 ekin = 2.22777724794013 | erot = 2.36906570543334 | epot = -22.6071335797283 | etot = -18.0102906263549 +754000 ekin = 1.90064002802585 | erot = 2.4987423398728 | epot = -22.5664713331287 | etot = -18.16708896523 +755000 ekin = 1.84097054781323 | erot = 1.81660989632982 | epot = -22.3243978570986 | etot = -18.6668174129556 +756000 ekin = 1.9072977215419 | erot = 3.47869439939258 | epot = -22.3139248457301 | etot = -16.9279327247956 +757000 ekin = 2.92648412859418 | erot = 2.35165714253905 | epot = -22.4032306892798 | etot = -17.1250894181466 +758000 ekin = 2.761119937725 | erot = 2.96029457936289 | epot = -22.4093833044993 | etot = -16.6879687874114 +759000 ekin = 2.05979468653478 | erot = 2.75306043529531 | epot = -22.3978407784686 | etot = -17.5849856566385 +760000 ekin = 3.29448360098896 | erot = 3.86438603184197 | epot = -22.4057510645732 | etot = -15.2468814317423 +761000 ekin = 3.09819348686662 | erot = 1.69735163369829 | epot = -22.3918604222945 | etot = -17.5963153017295 +762000 ekin = 2.8429808573394 | erot = 2.74696984027755 | epot = -22.2799634059086 | etot = -16.6900127082917 +763000 ekin = 2.40587022296419 | erot = 1.99761718955002 | epot = -22.2245473449275 | etot = -17.8210599324133 +764000 ekin = 2.69114689966729 | erot = 2.18706151254182 | epot = -22.1158949498055 | etot = -17.2376865375964 +765000 ekin = 2.02342407409198 | erot = 2.40755354133614 | epot = -22.0801918095988 | etot = -17.6492141941707 +766000 ekin = 2.55386945841861 | erot = 2.2735300120383 | epot = -21.9453814240006 | etot = -17.1179819535437 +767000 ekin = 2.25334005789491 | erot = 3.15616241457377 | epot = -21.9591848457648 | etot = -16.5496823732961 +768000 ekin = 2.00682883228694 | erot = 2.52417129595785 | epot = -21.9372106864373 | etot = -17.4062105581925 +769000 ekin = 2.23813402043546 | erot = 2.85559067422092 | epot = -21.9700652214807 | etot = -16.8763405268243 +770000 ekin = 1.95345812792707 | erot = 1.71037618652205 | epot = -22.0309481387955 | etot = -18.3671138243464 +771000 ekin = 2.03963170914285 | erot = 2.38748698255688 | epot = -22.0082391059021 | etot = -17.5811204142023 +772000 ekin = 2.06112217022411 | erot = 2.70000480403923 | epot = -22.0060196271604 | etot = -17.2448926528971 +773000 ekin = 2.1054473406836 | erot = 2.10438313024729 | epot = -21.9856087815605 | etot = -17.7757783106296 +774000 ekin = 2.20665293417965 | erot = 1.98309808383526 | epot = -21.9846800128842 | etot = -17.7949289948693 +775000 ekin = 1.91373997893468 | erot = 2.82262340642995 | epot = -22.0452968667144 | etot = -17.3089334813498 +776000 ekin = 2.19240734852453 | erot = 2.49078961967547 | epot = -22.091057561943 | etot = -17.407860593743 +777000 ekin = 1.49861623144733 | erot = 1.30695475237057 | epot = -22.160400003221 | etot = -19.3548290194031 +778000 ekin = 1.69531477096896 | erot = 3.17990102703017 | epot = -21.9433338643409 | etot = -17.0681180663417 +779000 ekin = 2.03408275108515 | erot = 2.02083644208248 | epot = -21.8692045577056 | etot = -17.814285364538 +780000 ekin = 2.32186745464909 | erot = 1.59799877907745 | epot = -21.779259403208 | etot = -17.8593931694815 +781000 ekin = 2.81943737654873 | erot = 2.33206120657135 | epot = -21.9280199462268 | etot = -16.7765213631068 +782000 ekin = 2.78999918307152 | erot = 2.82490724099864 | epot = -21.9063368325378 | etot = -16.2914304084676 +783000 ekin = 2.75260781814664 | erot = 1.86132573030769 | epot = -21.9418725483536 | etot = -17.3279389998993 +784000 ekin = 2.98284408884117 | erot = 2.76354560233502 | epot = -21.920715473795 | etot = -16.1743257826188 +785000 ekin = 2.2365893692682 | erot = 1.78861508275494 | epot = -21.8288977108099 | etot = -17.8036932587867 +786000 ekin = 2.14414777981649 | erot = 2.07159716672848 | epot = -21.8686345308374 | etot = -17.6528895842924 +787000 ekin = 2.47319429252999 | erot = 2.28522145597639 | epot = -21.7568224131044 | etot = -16.998406664598 +788000 ekin = 2.2037125656444 | erot = 2.94983992744806 | epot = -21.807401237665 | etot = -16.6538487445726 +789000 ekin = 1.90039797522133 | erot = 2.52747460130211 | epot = -21.733582185717 | etot = -17.3057096091936 +790000 ekin = 1.84303835442002 | erot = 1.52778835767436 | epot = -21.8138250805319 | etot = -18.4429983684375 +791000 ekin = 2.55973906062281 | erot = 2.07623433695467 | epot = -21.8760673428163 | etot = -17.2400939452388 +792000 ekin = 1.64105723574641 | erot = 2.51498077776481 | epot = -21.8705113566728 | etot = -17.7144733431616 +793000 ekin = 2.18354187889159 | erot = 2.48490382483639 | epot = -21.9577315408449 | etot = -17.2892858371169 +794000 ekin = 2.82327663056602 | erot = 3.3208090455501 | epot = -21.9401298111912 | etot = -15.7960441350751 +795000 ekin = 3.35539827663487 | erot = 3.31260020346181 | epot = -21.9264520382708 | etot = -15.2584535581741 +796000 ekin = 2.40740867688621 | erot = 1.57597595059244 | epot = -21.9748654474447 | etot = -17.991480819966 +797000 ekin = 2.79764140160881 | erot = 3.21306683298178 | epot = -21.8960553216211 | etot = -15.8853470870305 +798000 ekin = 2.75235345571032 | erot = 2.16726736660523 | epot = -21.9467263944678 | etot = -17.0271055721522 +799000 ekin = 2.76203245885878 | erot = 2.97689904095233 | epot = -21.8743227138698 | etot = -16.1353912140587 +800000 ekin = 2.81032669767261 | erot = 2.21645039580168 | epot = -21.874383510595 | etot = -16.8476064171207 +801000 ekin = 3.36862076335485 | erot = 2.36357276514919 | epot = -21.8196797425216 | etot = -16.0874862140175 +802000 ekin = 3.17839060401735 | erot = 2.37456159755556 | epot = -21.6942373686297 | etot = -16.1412851670568 +803000 ekin = 2.57363536086741 | erot = 1.72140865671985 | epot = -21.5847418534903 | etot = -17.289697835903 +804000 ekin = 2.40212767593722 | erot = 1.81298666067406 | epot = -21.5293497123863 | etot = -17.314235375775 +805000 ekin = 2.77711079955076 | erot = 2.46558169578922 | epot = -21.6187696645293 | etot = -16.3760771691893 +806000 ekin = 2.55163537095457 | erot = 2.07829064761593 | epot = -21.5175633688748 | etot = -16.8876373503043 +807000 ekin = 2.16828861417546 | erot = 2.14909333685052 | epot = -21.4370785365412 | etot = -17.1196965855152 +808000 ekin = 1.52247178905684 | erot = 2.6826614265022 | epot = -21.3105524860528 | etot = -17.1054192704938 +809000 ekin = 1.92812857984838 | erot = 1.43056331824491 | epot = -21.1839259115906 | etot = -17.8252340134973 +810000 ekin = 2.22251801029333 | erot = 2.58813475636527 | epot = -21.1788629745341 | etot = -16.3682102078755 +811000 ekin = 2.30282325024527 | erot = 1.43949319809354 | epot = -21.1417336792482 | etot = -17.3994172309094 +812000 ekin = 2.15941343791814 | erot = 2.89500994256604 | epot = -21.1419338778617 | etot = -16.0875104973775 +813000 ekin = 2.32954389313432 | erot = 2.41977402200041 | epot = -21.1892335081721 | etot = -16.4399155930374 +814000 ekin = 2.26485001316768 | erot = 1.98538164115157 | epot = -21.1932468666377 | etot = -16.9430152123184 +815000 ekin = 2.41630590364713 | erot = 2.99255527397409 | epot = -21.1098074992862 | etot = -15.700946321665 +816000 ekin = 2.67026011582709 | erot = 2.65041733757061 | epot = -21.1150624925932 | etot = -15.7943850391955 +817000 ekin = 2.26330508431116 | erot = 2.44986465102853 | epot = -21.1331844070825 | etot = -16.4200146717428 +818000 ekin = 2.20996514807098 | erot = 3.727109097134 | epot = -21.1017127717073 | etot = -15.1646385265024 +819000 ekin = 2.57394897351115 | erot = 3.00884410677579 | epot = -21.041932430768 | etot = -15.4591393504811 +820000 ekin = 2.6269546487903 | erot = 2.28213489416385 | epot = -21.0722371160471 | etot = -16.163147573093 +821000 ekin = 2.61364324263858 | erot = 2.35068554002091 | epot = -21.1855362753227 | etot = -16.2212074926632 +822000 ekin = 2.36817941179088 | erot = 2.29408928197165 | epot = -21.224917006927 | etot = -16.5626483131645 +823000 ekin = 2.75982209175738 | erot = 2.28480205814775 | epot = -21.3426772027003 | etot = -16.2980530527951 +824000 ekin = 1.50978044541751 | erot = 2.23801949349373 | epot = -21.3865247649546 | etot = -17.6387248260434 +825000 ekin = 1.83128269423152 | erot = 2.38147378919583 | epot = -21.4614886551422 | etot = -17.2487321717148 +826000 ekin = 2.51131465952168 | erot = 2.83805149504081 | epot = -21.4681680733736 | etot = -16.1188019188111 +827000 ekin = 2.46554499044043 | erot = 2.50199323815042 | epot = -21.4572012069778 | etot = -16.4896629783869 +828000 ekin = 2.41378793908818 | erot = 1.68202937429718 | epot = -21.4539863774251 | etot = -17.3581690640397 +829000 ekin = 2.4681575394398 | erot = 2.76556063553637 | epot = -21.6061033580493 | etot = -16.3723851830731 +830000 ekin = 2.50947351976231 | erot = 1.95946819770171 | epot = -21.6566904098634 | etot = -17.1877486923994 +831000 ekin = 2.69088795720236 | erot = 2.34186880436294 | epot = -21.6751650606748 | etot = -16.6424082991095 +832000 ekin = 1.54455154996055 | erot = 2.80525631028289 | epot = -21.7300917306615 | etot = -17.380283870418 +833000 ekin = 1.60055229673051 | erot = 3.14700223857927 | epot = -21.7718768340911 | etot = -17.0243222987814 +834000 ekin = 1.58616945483838 | erot = 1.86597500790458 | epot = -21.7880513273337 | etot = -18.3359068645908 +835000 ekin = 3.47114373337366 | erot = 2.09781333604001 | epot = -21.8771549098142 | etot = -16.3081978404005 +836000 ekin = 2.71067283785106 | erot = 3.26177139393205 | epot = -22.0614513419415 | etot = -16.0890071101583 +837000 ekin = 2.82278761249275 | erot = 2.64917318251883 | epot = -22.2428744107532 | etot = -16.7709136157417 +838000 ekin = 2.86323560044783 | erot = 2.96285563085687 | epot = -22.3579310822412 | etot = -16.5318398509365 +839000 ekin = 2.91010528600405 | erot = 1.78968409868876 | epot = -22.3931377567277 | etot = -17.6933483720349 +840000 ekin = 2.68501939036542 | erot = 1.84551444209968 | epot = -22.4099858160921 | etot = -17.879451983627 +841000 ekin = 2.78761718016806 | erot = 2.07511139278678 | epot = -22.4502333935977 | etot = -17.5875048206429 +842000 ekin = 2.30765580411605 | erot = 2.05774495041193 | epot = -22.4188744128232 | etot = -18.0534736582952 +843000 ekin = 2.34438101892177 | erot = 2.29420407093426 | epot = -22.4349024679563 | etot = -17.7963173781003 +844000 ekin = 2.00792674828049 | erot = 2.31767327257805 | epot = -22.4786582023913 | etot = -18.1530581815328 +845000 ekin = 2.55136030290324 | erot = 2.34385902090199 | epot = -22.4799883641885 | etot = -17.5847690403832 +846000 ekin = 3.24095798236659 | erot = 2.35217012971054 | epot = -22.5063540497827 | etot = -16.9132259377056 +847000 ekin = 2.03834455975138 | erot = 2.30020941454582 | epot = -22.5309995762754 | etot = -18.1924456019782 +848000 ekin = 2.83373620504456 | erot = 2.13136296315047 | epot = -22.509666561527 | etot = -17.544567393332 +849000 ekin = 2.30412012601641 | erot = 2.33744771805384 | epot = -22.4861027555015 | etot = -17.8445349114312 +850000 ekin = 1.52103738969765 | erot = 2.15323991690878 | epot = -22.5147792441637 | etot = -18.8405019375573 +851000 ekin = 1.85927261161487 | erot = 2.05456043679611 | epot = -22.41752057705 | etot = -18.503687528639 +852000 ekin = 1.35588514515989 | erot = 1.9167555928276 | epot = -22.3689199481736 | etot = -19.0962792101861 +853000 ekin = 2.3850184465024 | erot = 2.13310598794891 | epot = -22.4485532426469 | etot = -17.9304288081955 +854000 ekin = 3.24160358995203 | erot = 2.86289112951559 | epot = -22.5134229014302 | etot = -16.4089281819626 +855000 ekin = 2.13481228779989 | erot = 1.96664100945254 | epot = -22.4546662618353 | etot = -18.3532129645828 +856000 ekin = 2.50184794641609 | erot = 1.67720759103887 | epot = -22.3993038611807 | etot = -18.2202483237257 +857000 ekin = 3.36467068168789 | erot = 2.39681039692234 | epot = -22.3226520614655 | etot = -16.5611709828553 +858000 ekin = 2.48664620814186 | erot = 2.35813115829077 | epot = -22.272278975303 | etot = -17.4275016088704 +859000 ekin = 2.32018019421645 | erot = 2.34139041664418 | epot = -22.2193920346789 | etot = -17.5578214238183 +860000 ekin = 2.22338714949804 | erot = 2.59608961594502 | epot = -22.2078599697903 | etot = -17.3883832043473 +861000 ekin = 2.78084194233445 | erot = 1.92482892867366 | epot = -22.1430552159866 | etot = -17.4373843449785 +862000 ekin = 2.44005485500116 | erot = 2.71281255016884 | epot = -22.1159986211262 | etot = -16.9631312159562 +863000 ekin = 2.24234987838148 | erot = 3.79312130641057 | epot = -22.0841490674594 | etot = -16.0486778826673 +864000 ekin = 3.01456697615184 | erot = 2.29303363412973 | epot = -22.1234826076905 | etot = -16.815881997409 +865000 ekin = 2.16000819632291 | erot = 2.15780299713575 | epot = -22.1287456416268 | etot = -17.8109344481681 +866000 ekin = 1.81163527021121 | erot = 2.32024755104635 | epot = -22.1499759612014 | etot = -18.0180931399439 +867000 ekin = 2.25540445662073 | erot = 3.35667286394567 | epot = -22.1512265495476 | etot = -16.5391492289812 +868000 ekin = 2.12606109236403 | erot = 2.09577443816696 | epot = -22.1889361717519 | etot = -17.9671006412209 +869000 ekin = 3.01588764102674 | erot = 2.28014407542063 | epot = -22.221302584169 | etot = -16.9252708677216 +870000 ekin = 2.40773894902557 | erot = 3.40007074283947 | epot = -22.1952409397611 | etot = -16.387431247896 +871000 ekin = 3.32703715357026 | erot = 3.46064712451054 | epot = -22.207619940406 | etot = -15.4199356623252 +872000 ekin = 2.67470986735512 | erot = 2.18306697620401 | epot = -22.2188283181498 | etot = -17.3610514745907 +873000 ekin = 2.52072696526388 | erot = 2.1369508485849 | epot = -22.2519152847091 | etot = -17.5942374708604 +874000 ekin = 2.27694681653708 | erot = 1.90405870618916 | epot = -22.2119486941003 | etot = -18.0309431713741 +875000 ekin = 3.04326947271929 | erot = 2.81417576356414 | epot = -22.2207355347687 | etot = -16.3632902984853 +876000 ekin = 2.65936305160015 | erot = 2.00688506244317 | epot = -22.2254483507339 | etot = -17.5592002366906 +877000 ekin = 2.1218906050998 | erot = 2.12108610918076 | epot = -22.2199840422449 | etot = -17.9770073279643 +878000 ekin = 2.04330658320778 | erot = 2.19234207701539 | epot = -22.2416061573535 | etot = -18.0059574971303 +879000 ekin = 2.32331088859055 | erot = 1.79314356421366 | epot = -22.2511349493271 | etot = -18.1346804965229 +880000 ekin = 2.7191684680603 | erot = 2.50780771372557 | epot = -22.3211844971675 | etot = -17.0942083153816 +881000 ekin = 1.99457026442112 | erot = 2.42028761684275 | epot = -22.3291049337298 | etot = -17.9142470524659 +882000 ekin = 2.17848471304109 | erot = 2.10936064799446 | epot = -22.4203903692112 | etot = -18.1325450081757 +883000 ekin = 1.77867952654183 | erot = 2.64915979670231 | epot = -22.4714725630276 | etot = -18.0436332397834 +884000 ekin = 2.14335954946475 | erot = 1.84960097278838 | epot = -22.5511502290244 | etot = -18.5581897067713 +885000 ekin = 2.1737296921439 | erot = 1.1224465172794 | epot = -22.6177136264329 | etot = -19.3215374170096 +886000 ekin = 2.42905198250288 | erot = 2.95855698435737 | epot = -22.6235099833459 | etot = -17.2359010164856 +887000 ekin = 2.48421926935623 | erot = 2.38511493603948 | epot = -22.6296650575404 | etot = -17.7603308521447 +888000 ekin = 2.70449841183027 | erot = 2.37632299730154 | epot = -22.6283104195123 | etot = -17.5474890103805 +889000 ekin = 2.16954131372983 | erot = 2.33019249573093 | epot = -22.6936030299779 | etot = -18.1938692205171 +890000 ekin = 2.47926329860922 | erot = 2.33896915658922 | epot = -22.6494572776992 | etot = -17.8312248225007 +891000 ekin = 1.94552918338144 | erot = 2.18077529869467 | epot = -22.6609703311569 | etot = -18.5346658490808 +892000 ekin = 2.28162371339856 | erot = 2.3088525744332 | epot = -22.6825434447643 | etot = -18.0920671569325 +893000 ekin = 2.88680394731139 | erot = 2.10479527485689 | epot = -22.6297583991013 | etot = -17.638159176933 +894000 ekin = 2.22095391000543 | erot = 2.6955566302385 | epot = -22.5465758433209 | etot = -17.6300653030769 +895000 ekin = 2.78422464609227 | erot = 2.65463994767233 | epot = -22.5353839067237 | etot = -17.0965193129591 +896000 ekin = 2.36290673766564 | erot = 2.68569415977408 | epot = -22.5147457657546 | etot = -17.4661448683149 +897000 ekin = 2.78793396360212 | erot = 2.64131273496852 | epot = -22.5414816276965 | etot = -17.1122349291259 +898000 ekin = 2.3402778901712 | erot = 2.19036014594362 | epot = -22.5104750621796 | etot = -17.9798370260648 +899000 ekin = 2.66788181923082 | erot = 2.47623824735052 | epot = -22.4660137235249 | etot = -17.3218936569435 +900000 ekin = 1.59318336723961 | erot = 2.21998911769617 | epot = -22.5347550915857 | etot = -18.7215826066499 +901000 ekin = 2.06417516984273 | erot = 2.10877138148894 | epot = -22.5774386825736 | etot = -18.4044921312419 +902000 ekin = 1.92723308146077 | erot = 2.68515165308711 | epot = -22.5481083061021 | etot = -17.9357235715542 +903000 ekin = 1.80993467873556 | erot = 1.57695529654776 | epot = -22.5323996660651 | etot = -19.1455096907817 +904000 ekin = 1.95575183245312 | erot = 2.60436945067914 | epot = -22.5256682806408 | etot = -17.9655469975085 +905000 ekin = 2.49381768733875 | erot = 1.66773826407627 | epot = -22.4993840902563 | etot = -18.3378281388413 +906000 ekin = 2.70456575671731 | erot = 2.32922683721416 | epot = -22.5151218166898 | etot = -17.4813292227584 +907000 ekin = 3.43903944265671 | erot = 3.0307204788449 | epot = -22.5299571834398 | etot = -16.0601972619382 +908000 ekin = 2.37356952619769 | erot = 2.64936438196245 | epot = -22.516942166439 | etot = -17.4940082582789 +909000 ekin = 2.1860703025731 | erot = 2.13921305901071 | epot = -22.5153521800656 | etot = -18.1900688184818 +910000 ekin = 2.24010023383653 | erot = 1.8514435260008 | epot = -22.5113320632559 | etot = -18.4197883034186 +911000 ekin = 2.67585852173789 | erot = 3.85348226422502 | epot = -22.4699249030924 | etot = -15.9405841171295 +912000 ekin = 3.64657818361083 | erot = 2.2905143551155 | epot = -22.4162004746889 | etot = -16.4791079359625 +913000 ekin = 2.77291999770499 | erot = 2.1022397931402 | epot = -22.2869766697588 | etot = -17.4118168789136 +914000 ekin = 1.89079293131433 | erot = 1.61085972457271 | epot = -22.2125075199665 | etot = -18.7108548640794 +915000 ekin = 2.29207178481568 | erot = 2.8656606451286 | epot = -22.1499813962335 | etot = -16.9922489662893 +916000 ekin = 2.37906860202164 | erot = 2.93218592813836 | epot = -22.1637836439351 | etot = -16.8525291137751 +917000 ekin = 2.59326894380189 | erot = 1.59995350665161 | epot = -22.1382449385233 | etot = -17.9450224880698 +918000 ekin = 2.59372186080417 | erot = 3.48686361915462 | epot = -22.1117393261149 | etot = -16.0311538461561 +919000 ekin = 3.63953975205853 | erot = 2.58422541764726 | epot = -22.1104945479772 | etot = -15.8867293782714 +920000 ekin = 2.78492990282824 | erot = 1.86208025423285 | epot = -22.0733276968689 | etot = -17.4263175398078 +921000 ekin = 3.07307788316298 | erot = 1.56848168882074 | epot = -22.0450316551233 | etot = -17.4034720831396 +922000 ekin = 2.52896264126303 | erot = 2.06804264923523 | epot = -22.0195361349236 | etot = -17.4225308444253 +923000 ekin = 2.61981998522111 | erot = 2.66954469306772 | epot = -22.0457463967354 | etot = -16.7563817184466 +924000 ekin = 2.29381022514437 | erot = 2.49801555366746 | epot = -22.0170239220671 | etot = -17.2251981432553 +925000 ekin = 2.34625944949207 | erot = 3.19587785236191 | epot = -22.028094746344 | etot = -16.4859574444901 +926000 ekin = 2.1499233373865 | erot = 2.05823289292907 | epot = -22.0551986731856 | etot = -17.84704244287 +927000 ekin = 2.70495872901843 | erot = 1.96917479663366 | epot = -22.0956495975482 | etot = -17.4215160718961 +928000 ekin = 2.20438880519295 | erot = 2.76887961394763 | epot = -22.1039091543987 | etot = -17.1306407352581 +929000 ekin = 1.66382307176874 | erot = 2.62906085068005 | epot = -22.1726645871649 | etot = -17.8797806647161 +930000 ekin = 2.44828303043728 | erot = 2.44689226426912 | epot = -22.2529456791372 | etot = -17.3577703844308 +931000 ekin = 2.34172371844874 | erot = 1.78034954048635 | epot = -22.3194053510458 | etot = -18.1973320921107 +932000 ekin = 2.86526138273858 | erot = 3.26408148037739 | epot = -22.3255275519233 | etot = -16.1961846888074 +933000 ekin = 2.82342195482862 | erot = 3.6937351987852 | epot = -22.2580157348403 | etot = -15.7408585812265 +934000 ekin = 2.38157885575329 | erot = 3.09818957660776 | epot = -22.1592884972713 | etot = -16.6795200649102 +935000 ekin = 2.47849108316876 | erot = 1.92075328373161 | epot = -22.0961420624139 | etot = -17.6968976955135 +936000 ekin = 2.49397604910015 | erot = 2.55601396404453 | epot = -22.0064014399899 | etot = -16.9564114268453 +937000 ekin = 2.6918648576103 | erot = 3.47263294076258 | epot = -22.0234522240484 | etot = -15.8589544256755 +938000 ekin = 2.48873697071885 | erot = 2.3615977813032 | epot = -21.9576739595259 | etot = -17.1073392075039 +939000 ekin = 2.7056760578856 | erot = 1.42055121093474 | epot = -22.0193047024759 | etot = -17.8930774336556 +940000 ekin = 2.88189239926779 | erot = 2.54211609996475 | epot = -21.963323771107 | etot = -16.5393152718745 +941000 ekin = 2.44770794558597 | erot = 1.8579190466837 | epot = -21.9343286748115 | etot = -17.6287016825418 +942000 ekin = 2.61959568530468 | erot = 2.22532128272654 | epot = -21.9353530015567 | etot = -17.0904360335255 +943000 ekin = 2.54153612965671 | erot = 2.71959375806095 | epot = -21.9843720500752 | etot = -16.7232421623575 +944000 ekin = 2.57930166684081 | erot = 1.60562519751619 | epot = -21.9098609218899 | etot = -17.7249340575329 +945000 ekin = 2.26017628750984 | erot = 2.67831094836454 | epot = -21.8967586325953 | etot = -16.958271396721 +946000 ekin = 2.56313399941445 | erot = 2.76984355108528 | epot = -21.885121080301 | etot = -16.5521435298013 +947000 ekin = 1.72889278969055 | erot = 1.57454364668031 | epot = -21.8264681047052 | etot = -18.5230316683343 +948000 ekin = 1.42819481646296 | erot = 2.04503560450747 | epot = -21.8391184541439 | etot = -18.3658880331735 +949000 ekin = 1.74199608841338 | erot = 1.96409283987733 | epot = -21.8667949303421 | etot = -18.1607060020513 +950000 ekin = 1.55764652514141 | erot = 2.39695530807616 | epot = -21.8856003991517 | etot = -17.9309985659341 +951000 ekin = 1.63932624900687 | erot = 2.1627973168229 | epot = -21.9503862126057 | etot = -18.1482626467759 +952000 ekin = 1.89086480907742 | erot = 2.49708005969823 | epot = -21.9454729492793 | etot = -17.5575280805036 +953000 ekin = 2.44055170062751 | erot = 2.14431771118738 | epot = -21.8959489835736 | etot = -17.3110795717587 +954000 ekin = 2.14487831289196 | erot = 3.08443398263928 | epot = -21.795825093512 | etot = -16.5665127979808 +955000 ekin = 1.60221367612371 | erot = 3.5308242347527 | epot = -21.6951891429404 | etot = -16.562151232064 +956000 ekin = 2.86347770563429 | erot = 2.69138834272026 | epot = -21.6556631266882 | etot = -16.1007970783337 +957000 ekin = 2.76520094154603 | erot = 2.16152614675844 | epot = -21.6435053042083 | etot = -16.7167782159039 +958000 ekin = 3.29226660028984 | erot = 2.62876087991651 | epot = -21.5934941292417 | etot = -15.6724666490354 +959000 ekin = 2.66337479749112 | erot = 1.93770218849588 | epot = -21.5642990170474 | etot = -16.9632220310604 +960000 ekin = 2.86423754644722 | erot = 2.19410745878017 | epot = -21.5177124722279 | etot = -16.4593674670006 +961000 ekin = 2.48295179178335 | erot = 2.43234834813273 | epot = -21.5213073923115 | etot = -16.6060072523954 +962000 ekin = 1.68087651110994 | erot = 2.11605214746261 | epot = -21.5272991731175 | etot = -17.730370514545 +963000 ekin = 2.12197709458218 | erot = 1.94777002069826 | epot = -21.5235663501543 | etot = -17.4538192348738 +964000 ekin = 2.50733406625421 | erot = 2.86610278796474 | epot = -21.6134414980076 | etot = -16.2400046437886 +965000 ekin = 2.48599183654717 | erot = 1.79499031304665 | epot = -21.5880837540441 | etot = -17.3071016044502 +966000 ekin = 2.00894333039795 | erot = 2.33897690805447 | epot = -21.6770932400157 | etot = -17.3291730015632 +967000 ekin = 2.50955412880022 | erot = 2.78273184372279 | epot = -21.7722886206001 | etot = -16.4800026480771 +968000 ekin = 2.39889345353743 | erot = 2.01767642165489 | epot = -21.8155202641564 | etot = -17.3989503889641 +969000 ekin = 2.28246497162226 | erot = 2.6610436899411 | epot = -21.8367533421236 | etot = -16.8932446805602 +970000 ekin = 2.23203775830392 | erot = 2.52493315465349 | epot = -21.7968010714725 | etot = -17.0398301585151 +971000 ekin = 2.35522817907367 | erot = 3.39194300680609 | epot = -21.8814762448495 | etot = -16.1343050589698 +972000 ekin = 2.92268851492039 | erot = 2.10931174667369 | epot = -21.8978389761888 | etot = -16.8658387145947 +973000 ekin = 2.77937322332655 | erot = 3.20264340638929 | epot = -21.8742816810463 | etot = -15.8922650513305 +974000 ekin = 2.49009389085376 | erot = 2.32800875868964 | epot = -21.7820748340866 | etot = -16.9639721845432 +975000 ekin = 2.72033534996219 | erot = 3.65469302721884 | epot = -21.7224052943306 | etot = -15.3473769171495 +976000 ekin = 2.71017392247357 | erot = 2.02557906552618 | epot = -21.6961182780945 | etot = -16.9603652900947 +977000 ekin = 2.17702730116704 | erot = 2.60235136270384 | epot = -21.6180913127583 | etot = -16.8387126488875 +978000 ekin = 1.77849232321391 | erot = 1.99858920804759 | epot = -21.5849000297842 | etot = -17.8078184985227 +979000 ekin = 2.48810087232518 | erot = 2.63640222059576 | epot = -21.6371898197889 | etot = -16.5126867268679 +980000 ekin = 1.82633711731844 | erot = 2.05813667598699 | epot = -21.6585229341326 | etot = -17.7740491408271 +981000 ekin = 1.91146199713101 | erot = 1.90004529483666 | epot = -21.7219076944834 | etot = -17.9104004025157 +982000 ekin = 1.58901547008885 | erot = 2.3998948195541 | epot = -21.7861972103806 | etot = -17.7972869207376 +983000 ekin = 1.90990791777794 | erot = 2.80966645725473 | epot = -21.7824009478711 | etot = -17.0628265728384 +984000 ekin = 3.04220145268175 | erot = 1.69588850289015 | epot = -21.8411397187458 | etot = -17.1030497631739 +985000 ekin = 2.78368169036401 | erot = 2.92615311813614 | epot = -21.9523851434087 | etot = -16.2425503349085 +986000 ekin = 2.49557629947763 | erot = 3.0544158396407 | epot = -21.9474177819392 | etot = -16.3974256428209 +987000 ekin = 2.94534789449803 | erot = 1.85813505015918 | epot = -21.9308646063833 | etot = -17.1273816617261 +988000 ekin = 3.20975095732697 | erot = 3.54928250010428 | epot = -21.8260823230639 | etot = -15.0670488656326 +989000 ekin = 2.92872893558337 | erot = 2.50053850131553 | epot = -21.7939177563688 | etot = -16.3646503194699 +990000 ekin = 1.94245878607124 | erot = 2.64876037239901 | epot = -21.7891875584096 | etot = -17.1979683999394 +991000 ekin = 2.17972550210194 | erot = 2.86510777418376 | epot = -21.8197503596152 | etot = -16.7749170833296 +992000 ekin = 2.52496188361677 | erot = 2.72509937739588 | epot = -21.7730940251365 | etot = -16.5230327641239 +993000 ekin = 2.06107125732198 | erot = 2.79131355143356 | epot = -21.7326833691733 | etot = -16.8802985604177 +994000 ekin = 2.40031262466104 | erot = 2.5219233481115 | epot = -21.7261274920277 | etot = -16.8038915192551 +995000 ekin = 1.80633536079933 | erot = 2.07468376575716 | epot = -21.7283755003117 | etot = -17.8473563737552 +996000 ekin = 2.61788487499682 | erot = 2.63730746697003 | epot = -21.6837220732346 | etot = -16.4285297312677 +997000 ekin = 3.17513078038726 | erot = 2.07778272001357 | epot = -21.6151676277683 | etot = -16.3622541273675 +998000 ekin = 2.82648577435409 | erot = 2.39219801181103 | epot = -21.4967856271291 | etot = -16.278101840964 +999000 ekin = 2.15841415676437 | erot = 2.8705487674429 | epot = -21.4943522577851 | etot = -16.4653893335778 +1000000 ekin = 2.16735910095287 | erot = 2.44618830827923 | epot = -21.395427974522 | etot = -16.7818805652899 + 1000000 0.096327071 -1.3608937 0.023679494 -1.2017543 -3.298683e-05 +Loop time of 28.7478 on 1 procs for 1000000 steps with 16 atoms + +Performance: 30054.487 tau/day, 34785.286 timesteps/s +99.2% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 23.177 | 23.177 | 23.177 | 0.0 | 80.62 +Bond | 0.9075 | 0.9075 | 0.9075 | 0.0 | 3.16 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.19114 | 0.19114 | 0.19114 | 0.0 | 0.66 +Output | 8e-06 | 8e-06 | 8e-06 | 0.0 | 0.00 +Modify | 4.1695 | 4.1695 | 4.1695 | 0.0 | 14.50 +Other | | 0.303 | | | 1.05 + +Nlocal: 16.0 ave 16.0 max 16.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.0 ave 0.0 max 0.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 89.0 ave 89.0 max 89.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 89 +Ave neighs/atom = 5.5625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:28 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.30Jun20.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.30Jun20.duplex2.g++.4 new file mode 100644 index 0000000000..773305140b --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.30Jun20.duplex2.g++.4 @@ -0,0 +1,1176 @@ +LAMMPS (30 Jun 2020) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.9560004 + ghost atom cutoff = 2.5 + binsize = 0.97800022, bins = 41 41 41 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +0 ekin = 0 | erot = 0 | epot = -24.5312382023598 | etot = -24.5312382023598 +Per MPI rank memory allocation (min/avg/max) = 7.73 | 7.787 | 7.844 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 +1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292 +2000 ekin = 2.15911766687235 | erot = 2.16031365874706 | epot = -24.4723177103698 | etot = -20.1528863847504 +3000 ekin = 3.26561948796015 | erot = 2.75651822936605 | epot = -24.412573068346 | etot = -18.3904353510198 +4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038505 +5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979 +6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421 +7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883 +8000 ekin = 2.51333548501169 | erot = 2.34649854571052 | epot = -24.0812769481836 | etot = -19.2214429174614 +9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514 +10000 ekin = 2.36632635249862 | erot = 1.79592471761529 | epot = -23.9002627850602 | etot = -19.7380117149463 +11000 ekin = 2.03296432220126 | erot = 1.687070009478 | epot = -23.8527188138995 | etot = -20.1326844822202 +12000 ekin = 2.65352743446956 | erot = 2.50226345616878 | epot = -23.8480805937578 | etot = -18.6922897031194 +13000 ekin = 1.89067421214403 | erot = 2.35043092595414 | epot = -23.7714712440931 | etot = -19.5303661059949 +14000 ekin = 1.90680463918722 | erot = 2.12745987027399 | epot = -23.7545354032947 | etot = -19.7202708938335 +15000 ekin = 2.40428667481004 | erot = 2.06172433796653 | epot = -23.6726347642127 | etot = -19.2066237514361 +16000 ekin = 2.7510166356243 | erot = 1.18896277635344 | epot = -23.5745121257654 | etot = -19.6345327137876 +17000 ekin = 2.44090826892662 | erot = 2.38166706806441 | epot = -23.5888433865641 | etot = -18.766268049573 +18000 ekin = 2.16977970545217 | erot = 2.46915729098831 | epot = -23.6023194416344 | etot = -18.9633824451939 +19000 ekin = 2.19378610033861 | erot = 2.45183819484609 | epot = -23.5449084745393 | etot = -18.8992841793546 +20000 ekin = 2.07734013817241 | erot = 1.81448496219961 | epot = -23.5782673056893 | etot = -19.6864422053173 +21000 ekin = 2.27781532351243 | erot = 2.76369118136086 | epot = -23.5986545956161 | etot = -18.5571480907428 +22000 ekin = 2.69375785791379 | erot = 1.86436952967315 | epot = -23.5521083325077 | etot = -18.9939809449207 +23000 ekin = 1.99952884103097 | erot = 2.28032953163857 | epot = -23.4448504933921 | etot = -19.1649921207226 +24000 ekin = 2.19993258930349 | erot = 2.97916455146848 | epot = -23.365299008021 | etot = -18.1862018672491 +25000 ekin = 2.28089469652686 | erot = 2.97627567077201 | epot = -23.2873526827526 | etot = -18.0301823154537 +26000 ekin = 1.99390998801617 | erot = 2.79250495479074 | epot = -23.1859723519608 | etot = -18.3995574091539 +27000 ekin = 2.00992865272585 | erot = 2.66533768693446 | epot = -23.0781687640813 | etot = -18.402902424421 +28000 ekin = 2.00322172723407 | erot = 2.36418499091004 | epot = -23.0032647032354 | etot = -18.6358579850913 +29000 ekin = 2.52361436071784 | erot = 2.06140753694879 | epot = -22.9685706338047 | etot = -18.383548736138 +30000 ekin = 1.94969919616482 | erot = 2.13601590002587 | epot = -22.8657664932105 | etot = -18.7800513970198 +31000 ekin = 1.81286761012387 | erot = 2.31717861791922 | epot = -22.8372197907213 | etot = -18.7071735626782 +32000 ekin = 1.88389491638451 | erot = 2.00512246825909 | epot = -22.9321024454487 | etot = -19.0430850608051 +33000 ekin = 1.78524470387102 | erot = 1.83154598239148 | epot = -22.9538943248059 | etot = -19.3371036385434 +34000 ekin = 2.28023843988047 | erot = 3.11357086039974 | epot = -23.0617618407572 | etot = -17.667952540477 +35000 ekin = 2.88795920533174 | erot = 1.81662227096289 | epot = -23.1342233361349 | etot = -18.4296418598403 +36000 ekin = 2.40018487148211 | erot = 2.59182059399979 | epot = -23.2153198761915 | etot = -18.2233144107096 +37000 ekin = 2.22699211630433 | erot = 1.73889017332475 | epot = -23.2291614908027 | etot = -19.2632792011737 +38000 ekin = 2.13593461964592 | erot = 3.07590136326315 | epot = -23.1607724763685 | etot = -17.9489364934594 +39000 ekin = 2.08839393640823 | erot = 2.80471150509566 | epot = -23.1352878747759 | etot = -18.242182433272 +40000 ekin = 2.94982054413846 | erot = 2.19484102372241 | epot = -23.1842229043853 | etot = -18.0395613365244 +41000 ekin = 2.47855373480179 | erot = 3.46795094832272 | epot = -23.1698888629099 | etot = -17.2233841797854 +42000 ekin = 2.57225931171306 | erot = 3.11160980977123 | epot = -23.0914425999525 | etot = -17.4075734784682 +43000 ekin = 2.16695829201326 | erot = 2.67063324875935 | epot = -22.9841690345739 | etot = -18.1465774938013 +44000 ekin = 2.3251045436594 | erot = 3.31069456451415 | epot = -22.9099977707014 | etot = -17.2741986625279 +45000 ekin = 1.8593572517472 | erot = 3.48256913429864 | epot = -22.7853293556222 | etot = -17.4434029695763 +46000 ekin = 2.59906260222481 | erot = 2.2320785378511 | epot = -22.67184319375 | etot = -17.8407020536741 +47000 ekin = 1.90419350976819 | erot = 3.39352467596445 | epot = -22.5624536061979 | etot = -17.2647354204652 +48000 ekin = 2.46191536162942 | erot = 2.50024189038397 | epot = -22.5888330081063 | etot = -17.6266757560929 +49000 ekin = 3.18008619674969 | erot = 2.18329398142911 | epot = -22.6110647388652 | etot = -17.2476845606864 +50000 ekin = 2.92380640638812 | erot = 1.5483538313346 | epot = -22.6682279672282 | etot = -18.1960677295054 +51000 ekin = 2.8672950322524 | erot = 2.67529217516736 | epot = -22.6748886664557 | etot = -17.132301459036 +52000 ekin = 2.30283827457733 | erot = 1.82645474029551 | epot = -22.6607030819086 | etot = -18.5314100670358 +53000 ekin = 3.18697616339314 | erot = 1.6721126504968 | epot = -22.7158951183044 | etot = -17.8568063044145 +54000 ekin = 2.63274995193147 | erot = 1.96664130685842 | epot = -22.7877787224364 | etot = -18.1883874636465 +55000 ekin = 3.18311630681889 | erot = 2.85127254864952 | epot = -22.8390589862477 | etot = -16.8046701307793 +56000 ekin = 2.55275960671528 | erot = 3.05720384772626 | epot = -22.8187750450683 | etot = -17.2088115906267 +57000 ekin = 2.43682051944964 | erot = 3.45782031837858 | epot = -22.7770565571277 | etot = -16.8824157192995 +58000 ekin = 1.93888380963701 | erot = 2.51321017005837 | epot = -22.7135987564736 | etot = -18.2615047767782 +59000 ekin = 2.5584899615086 | erot = 3.52166542523796 | epot = -22.6623202639297 | etot = -16.5821648771831 +60000 ekin = 2.80661395039301 | erot = 2.89055248290058 | epot = -22.5801959967487 | etot = -16.8830295634551 +61000 ekin = 2.68598657973729 | erot = 2.54741083070049 | epot = -22.4806361765055 | etot = -17.2472387660677 +62000 ekin = 2.74493324548126 | erot = 2.23648307303268 | epot = -22.4129547813458 | etot = -17.4315384628319 +63000 ekin = 2.65627195091607 | erot = 2.46107949280746 | epot = -22.3986334001314 | etot = -17.2812819564079 +64000 ekin = 2.12379240032878 | erot = 2.79203441675509 | epot = -22.3495990435982 | etot = -17.4337722265143 +65000 ekin = 1.86782238979936 | erot = 2.70277079938777 | epot = -22.3710220966341 | etot = -17.8004289074469 +66000 ekin = 2.74983103317414 | erot = 1.93532287297332 | epot = -22.3642892005434 | etot = -17.679135294396 +67000 ekin = 2.51092055125345 | erot = 2.46618624666166 | epot = -22.3997780561407 | etot = -17.4226712582256 +68000 ekin = 2.95469759114171 | erot = 1.97026833535318 | epot = -22.465077041847 | etot = -17.5401111153521 +69000 ekin = 2.60179538487172 | erot = 2.27022574694886 | epot = -22.4013876082185 | etot = -17.529366476398 +70000 ekin = 2.38624525335422 | erot = 2.82124637267727 | epot = -22.3329612644328 | etot = -17.1254696384013 +71000 ekin = 2.6264191985346 | erot = 2.8933242992384 | epot = -22.3324946257813 | etot = -16.8127511280083 +72000 ekin = 2.93199679301318 | erot = 2.83600213853039 | epot = -22.4418753486332 | etot = -16.6738764170896 +73000 ekin = 2.20521324648382 | erot = 3.05063841714452 | epot = -22.5078076718832 | etot = -17.2519560082549 +74000 ekin = 2.16594519672766 | erot = 2.82993872672919 | epot = -22.5187768617569 | etot = -17.5228929383001 +75000 ekin = 1.52753824412461 | erot = 1.91758574309004 | epot = -22.6434864113427 | etot = -19.198362424128 +76000 ekin = 1.89477517532867 | erot = 2.83145375092216 | epot = -22.7507099037207 | etot = -18.0244809774698 +77000 ekin = 2.84722966394523 | erot = 3.20523918524772 | epot = -22.8263123696514 | etot = -16.7738435204584 +78000 ekin = 2.44900478430451 | erot = 2.80964787966681 | epot = -22.811923730311 | etot = -17.5532710663397 +79000 ekin = 2.16549328835507 | erot = 1.67531288307153 | epot = -22.8278994273521 | etot = -18.9870932559255 +80000 ekin = 2.38929173610466 | erot = 2.5835599737549 | epot = -22.7453472674482 | etot = -17.7724955575887 +81000 ekin = 2.74182188149 | erot = 1.92580771183152 | epot = -22.6872721828912 | etot = -18.0196425895697 +82000 ekin = 1.90254633515813 | erot = 1.70958501101744 | epot = -22.5904815431895 | etot = -18.9783501970139 +83000 ekin = 1.63862423461032 | erot = 1.87668722448406 | epot = -22.5030898166236 | etot = -18.9877783575292 +84000 ekin = 1.65768128899531 | erot = 2.10186039233844 | epot = -22.4199436013011 | etot = -18.6604019199674 +85000 ekin = 2.40787065796921 | erot = 2.04965431830703 | epot = -22.3401854879212 | etot = -17.882660511645 +86000 ekin = 2.51073542405177 | erot = 1.79768841940749 | epot = -22.3948638623201 | etot = -18.0864400188608 +87000 ekin = 2.13729284484532 | erot = 1.97886338867606 | epot = -22.4457225556766 | etot = -18.3295663221553 +88000 ekin = 1.7511616822056 | erot = 2.36434608342923 | epot = -22.4232555875235 | etot = -18.3077478218887 +89000 ekin = 1.85498863251071 | erot = 3.29466014836524 | epot = -22.4615925106509 | etot = -17.3119437297749 +90000 ekin = 2.22730928223451 | erot = 2.36761183779185 | epot = -22.5498488806969 | etot = -17.9549277606706 +91000 ekin = 2.40026068010467 | erot = 3.13124542611032 | epot = -22.5445138059197 | etot = -17.0130076997047 +92000 ekin = 2.69184894487886 | erot = 3.01111638487596 | epot = -22.5488335054242 | etot = -16.8458681756694 +93000 ekin = 3.04452081584098 | erot = 3.02893158250343 | epot = -22.4857514998612 | etot = -16.4122991015168 +94000 ekin = 3.21054020599498 | erot = 1.87554208928456 | epot = -22.58235617796 | etot = -17.4962738826805 +95000 ekin = 3.49164555041805 | erot = 2.891072597541 | epot = -22.651746211573 | etot = -16.269028063614 +96000 ekin = 2.89611459837769 | erot = 2.3840369162805 | epot = -22.6376886129393 | etot = -17.3575370982811 +97000 ekin = 1.94001816357314 | erot = 2.09603205774619 | epot = -22.6212143095229 | etot = -18.5851640882036 +98000 ekin = 2.21812472183551 | erot = 3.66512951907027 | epot = -22.540020786367 | etot = -16.6567665454612 +99000 ekin = 1.96304801418099 | erot = 2.78092002528642 | epot = -22.4500077741119 | etot = -17.7060397346445 +100000 ekin = 1.78146596589238 | erot = 2.66087063973067 | epot = -22.380628502186 | etot = -17.9382918965629 +101000 ekin = 2.13576431486591 | erot = 2.39189697670581 | epot = -22.3671198416411 | etot = -17.8394585500694 +102000 ekin = 1.54265458925823 | erot = 2.31301627489862 | epot = -22.3596033820569 | etot = -18.5039325179 +103000 ekin = 1.6493299781162 | erot = 2.8270014677761 | epot = -22.4044472055819 | etot = -17.9281157596896 +104000 ekin = 1.88425130865015 | erot = 3.36695629589131 | epot = -22.4614117565727 | etot = -17.2102041520312 +105000 ekin = 2.0873628063424 | erot = 1.99902589912496 | epot = -22.4857870795246 | etot = -18.3993983740573 +106000 ekin = 2.85192200005482 | erot = 1.96124421177816 | epot = -22.4885148263279 | etot = -17.6753486144949 +107000 ekin = 2.27699301124082 | erot = 1.54572940373457 | epot = -22.4328687856414 | etot = -18.610146370666 +108000 ekin = 2.43341212242249 | erot = 1.71014523953267 | epot = -22.4750159709764 | etot = -18.3314586090212 +109000 ekin = 2.3240302459673 | erot = 2.92730273400666 | epot = -22.454444740465 | etot = -17.203111760491 +110000 ekin = 2.75939007795593 | erot = 2.37261248457831 | epot = -22.4066316113364 | etot = -17.2746290488021 +111000 ekin = 2.30202775259985 | erot = 2.09098171366695 | epot = -22.340628179725 | etot = -17.9476187134582 +112000 ekin = 2.89672803093986 | erot = 1.84536318388285 | epot = -22.189229344937 | etot = -17.4471381301143 +113000 ekin = 2.80286812020301 | erot = 1.68317583122193 | epot = -22.1739192926258 | etot = -17.6878753412008 +114000 ekin = 3.41134331362354 | erot = 2.66279011393035 | epot = -22.2993892060878 | etot = -16.225255778534 +115000 ekin = 3.04096848543599 | erot = 1.72164164793761 | epot = -22.3101669297006 | etot = -17.547556796327 +116000 ekin = 3.18249263106367 | erot = 3.2187278057963 | epot = -22.376612031037 | etot = -15.975391594177 +117000 ekin = 3.04033644338919 | erot = 2.41632774149289 | epot = -22.3406101341932 | etot = -16.8839459493112 +118000 ekin = 3.22976632794611 | erot = 1.46870208555872 | epot = -22.262910646297 | etot = -17.5644422327922 +119000 ekin = 2.35815331598994 | erot = 3.0746467591689 | epot = -22.21629705762 | etot = -16.7834969824611 +120000 ekin = 1.93901604028919 | erot = 2.21087803685819 | epot = -22.1596747789505 | etot = -18.0097807018031 +121000 ekin = 1.9479198834689 | erot = 3.06697908719323 | epot = -22.1473490758083 | etot = -17.1324501051462 +122000 ekin = 1.69642311218451 | erot = 1.71065948591523 | epot = -22.235021693017 | etot = -18.8279390949172 +123000 ekin = 1.74537927001903 | erot = 2.31042772730644 | epot = -22.3250546948603 | etot = -18.2692476975348 +124000 ekin = 2.74229806685693 | erot = 1.94346011848798 | epot = -22.3376426377462 | etot = -17.6518844524013 +125000 ekin = 2.7762803161376 | erot = 1.95737420539166 | epot = -22.3561899601979 | etot = -17.6225354386687 +126000 ekin = 2.05898577806786 | erot = 1.47493157618748 | epot = -22.3918669376121 | etot = -18.8579495833568 +127000 ekin = 1.88620727578863 | erot = 1.58698481884328 | epot = -22.3753405588623 | etot = -18.9021484642304 +128000 ekin = 1.65027256647601 | erot = 1.87589048163674 | epot = -22.3576574967822 | etot = -18.8314944486694 +129000 ekin = 2.51771860981078 | erot = 2.38745668871878 | epot = -22.3622404512641 | etot = -17.4570651527345 +130000 ekin = 1.60778116741171 | erot = 2.81983062254804 | epot = -22.3043401463427 | etot = -17.8767283563829 +131000 ekin = 2.27966529707091 | erot = 2.29465997580787 | epot = -22.1860056729234 | etot = -17.6116804000446 +132000 ekin = 2.94605151024306 | erot = 2.34727265039698 | epot = -22.1004107829513 | etot = -16.8070866223112 +133000 ekin = 2.00184520718143 | erot = 2.13597622566091 | epot = -22.0860804435183 | etot = -17.948259010676 +134000 ekin = 1.54536260297594 | erot = 2.86019181856985 | epot = -22.0324797134652 | etot = -17.6269252919194 +135000 ekin = 1.7899169229158 | erot = 2.40585579784187 | epot = -22.0564792277569 | etot = -17.8607065069993 +136000 ekin = 1.63315069688348 | erot = 2.13968964990471 | epot = -22.0645410751456 | etot = -18.2917007283574 +137000 ekin = 2.36475220491125 | erot = 1.9307510547685 | epot = -22.101884847306 | etot = -17.8063815876263 +138000 ekin = 2.9554682114977 | erot = 1.58329215843879 | epot = -22.1589207193491 | etot = -17.6201603494126 +139000 ekin = 3.18559985564368 | erot = 2.24978247982886 | epot = -22.2766713145626 | etot = -16.84128897909 +140000 ekin = 2.25331500051846 | erot = 3.04264261269698 | epot = -22.4413209794808 | etot = -17.1453633662654 +141000 ekin = 1.8939664036255 | erot = 3.12730191483889 | epot = -22.6943708703896 | etot = -17.6731025519252 +142000 ekin = 2.48698722341786 | erot = 2.50204475841096 | epot = -22.8022645411413 | etot = -17.8132325593125 +143000 ekin = 2.39031114354902 | erot = 2.72027514737476 | epot = -22.7789363640122 | etot = -17.6683500730884 +144000 ekin = 1.93009742932804 | erot = 2.68112648713777 | epot = -22.6600942975093 | etot = -18.0488703810435 +145000 ekin = 1.81543048110687 | erot = 1.73927524532866 | epot = -22.6290694904769 | etot = -19.0743637640414 +146000 ekin = 2.4125202126428 | erot = 2.08569022934172 | epot = -22.5607640770181 | etot = -18.0625536350336 +147000 ekin = 1.44642974398304 | erot = 1.86921415702346 | epot = -22.4437745695726 | etot = -19.1281306685661 +148000 ekin = 1.94224767107088 | erot = 2.57935525538891 | epot = -22.4110987100047 | etot = -17.8894957835449 +149000 ekin = 2.03195649040454 | erot = 3.31786202502785 | epot = -22.312227106758 | etot = -16.9624085913257 +150000 ekin = 2.47792894576432 | erot = 2.68612874200304 | epot = -22.1392843642773 | etot = -16.97522667651 +151000 ekin = 2.75692645092955 | erot = 1.8812256584813 | epot = -21.9329416416723 | etot = -17.2947895322614 +152000 ekin = 2.7753834344323 | erot = 1.78115734250796 | epot = -21.7450724909841 | etot = -17.1885317140438 +153000 ekin = 3.09316888168833 | erot = 1.80744228044955 | epot = -21.6451473427313 | etot = -16.7445361805934 +154000 ekin = 2.31433640945477 | erot = 2.19304386678895 | epot = -21.5946356595637 | etot = -17.08725538332 +155000 ekin = 1.94169881401553 | erot = 2.67959698479411 | epot = -21.6941053409437 | etot = -17.072809542134 +156000 ekin = 2.69151609119638 | erot = 2.25048211983204 | epot = -21.7610571974251 | etot = -16.8190589863967 +157000 ekin = 3.89507004263776 | erot = 2.74501587672577 | epot = -21.8157728797743 | etot = -15.1756869604107 +158000 ekin = 2.88173407476086 | erot = 2.69702262693025 | epot = -21.8854957137509 | etot = -16.3067390120598 +159000 ekin = 3.15173323195918 | erot = 2.6174347371013 | epot = -21.8245251626835 | etot = -16.055357193623 +160000 ekin = 2.54983562435716 | erot = 3.26037467643909 | epot = -21.8527884226329 | etot = -16.0425781218367 +161000 ekin = 2.47569624391789 | erot = 2.4441841652721 | epot = -21.7973550812187 | etot = -16.8774746720287 +162000 ekin = 2.94228722137381 | erot = 2.59784970938384 | epot = -21.7813251561029 | etot = -16.2411882253452 +163000 ekin = 3.25812805712344 | erot = 2.25239331007842 | epot = -21.8200893075211 | etot = -16.3095679403192 +164000 ekin = 3.52786799143084 | erot = 2.22392713421412 | epot = -21.7646946348872 | etot = -16.0128995092423 +165000 ekin = 2.47839548873418 | erot = 2.58744140761169 | epot = -21.6790952945041 | etot = -16.6132583981583 +166000 ekin = 2.14435847552792 | erot = 3.04732688845808 | epot = -21.6219995979977 | etot = -16.4303142340117 +167000 ekin = 2.77664659649902 | erot = 2.89037999868329 | epot = -21.5339928834654 | etot = -15.8669662882831 +168000 ekin = 1.74464407802389 | erot = 2.78052653338966 | epot = -21.4288999288375 | etot = -16.903729317424 +169000 ekin = 1.8068912909333 | erot = 2.46391033708928 | epot = -21.4128285618694 | etot = -17.1420269338468 +170000 ekin = 1.69498145941511 | erot = 2.88911238881156 | epot = -21.4319269866204 | etot = -16.8478331383937 +171000 ekin = 2.15326316196646 | erot = 1.6134654780187 | epot = -21.2861470779284 | etot = -17.5194184379432 +172000 ekin = 1.67904916339532 | erot = 2.36509147316374 | epot = -21.1250864759441 | etot = -17.080945839385 +173000 ekin = 2.05349972960735 | erot = 2.18864665107749 | epot = -21.0744450592631 | etot = -16.8322986785783 +174000 ekin = 2.49402795941962 | erot = 3.1039231700088 | epot = -20.9332609664625 | etot = -15.335309837034 +175000 ekin = 2.60611029063986 | erot = 2.90993176119179 | epot = -20.8533230180669 | etot = -15.3372809662352 +176000 ekin = 2.14535974511638 | erot = 2.6771051102154 | epot = -20.8508037764829 | etot = -16.0283389211512 +177000 ekin = 2.82654664242577 | erot = 2.8064781965732 | epot = -20.9303681620826 | etot = -15.2973433230837 +178000 ekin = 3.17006270723388 | erot = 1.88204403688962 | epot = -21.0665744865168 | etot = -16.0144677423933 +179000 ekin = 2.33834827123179 | erot = 2.84870047825868 | epot = -21.1082901606944 | etot = -15.9212414112039 +180000 ekin = 2.39362550925046 | erot = 2.94575326168225 | epot = -21.1089731290028 | etot = -15.7695943580701 +181000 ekin = 2.78703231260152 | erot = 3.29998898392533 | epot = -21.0761138110654 | etot = -14.9890925145385 +182000 ekin = 3.023383912392 | erot = 2.3253310746288 | epot = -21.0444377426861 | etot = -15.6957227556653 +183000 ekin = 2.44126401356994 | erot = 2.19853056632819 | epot = -20.8846280234405 | etot = -16.2448334435424 +184000 ekin = 2.56448211253962 | erot = 2.77267067014069 | epot = -20.6657911214549 | etot = -15.3286383387746 +185000 ekin = 2.16427057092672 | erot = 1.95880146934287 | epot = -20.5647658775173 | etot = -16.4416938372477 +186000 ekin = 2.06536030915311 | erot = 3.1459346313777 | epot = -20.4537584304771 | etot = -15.2424634899463 +187000 ekin = 2.43846121057803 | erot = 1.93593042270706 | epot = -20.4775765627296 | etot = -16.1031849294445 +188000 ekin = 2.28827356508696 | erot = 2.89699235589217 | epot = -20.6028880527163 | etot = -15.4176221317372 +189000 ekin = 1.67206333515897 | erot = 3.05807378739725 | epot = -20.6184572736204 | etot = -15.8883201510642 +190000 ekin = 1.96995062226967 | erot = 2.943019674394 | epot = -20.6150380630742 | etot = -15.7020677664105 +191000 ekin = 2.31558303301195 | erot = 2.65062200614568 | epot = -20.5845049099943 | etot = -15.6182998708366 +192000 ekin = 3.58105122568799 | erot = 2.89866835149673 | epot = -20.5550364560059 | etot = -14.0753168788212 +193000 ekin = 2.69738971383614 | erot = 3.08390984677749 | epot = -20.5718609412494 | etot = -14.7905613806358 +194000 ekin = 2.65963556416735 | erot = 2.28486501061266 | epot = -20.4488832942326 | etot = -15.5043827194525 +195000 ekin = 1.85289053427901 | erot = 2.65318671222086 | epot = -20.3816844231207 | etot = -15.8756071766209 +196000 ekin = 2.28257181147918 | erot = 2.31175601065464 | epot = -20.4051132325268 | etot = -15.810785410393 +197000 ekin = 2.49770460330585 | erot = 2.55587879440512 | epot = -20.4716020539923 | etot = -15.4180186562813 +198000 ekin = 2.01700960777428 | erot = 1.51922008609382 | epot = -20.4907970823155 | etot = -16.9545673884474 +199000 ekin = 1.50027537520987 | erot = 2.19604462463445 | epot = -20.5138434458212 | etot = -16.8175234459769 +200000 ekin = 1.64850512926723 | erot = 2.45966335482571 | epot = -20.4934420686449 | etot = -16.385273584552 +201000 ekin = 2.62997533994907 | erot = 2.61637339049483 | epot = -20.5569645618355 | etot = -15.3106158313916 +202000 ekin = 2.30895175475241 | erot = 2.55653293887659 | epot = -20.6262537118088 | etot = -15.7607690181798 +203000 ekin = 1.64768887888552 | erot = 2.11556417528284 | epot = -20.6617888215465 | etot = -16.8985357673782 +204000 ekin = 2.01924097320136 | erot = 1.97748949636931 | epot = -20.7002685556681 | etot = -16.7035380860975 +205000 ekin = 2.97656554045711 | erot = 3.25408007971553 | epot = -20.9425038008424 | etot = -14.7118581806697 +206000 ekin = 2.56613069661945 | erot = 2.2162424422446 | epot = -21.0621833598182 | etot = -16.2798102209542 +207000 ekin = 3.44850636848559 | erot = 2.48816050856267 | epot = -21.2038849430866 | etot = -15.2672180660384 +208000 ekin = 2.54208934028226 | erot = 2.22605232144503 | epot = -21.3476404533667 | etot = -16.5794987916394 +209000 ekin = 3.84151461096732 | erot = 2.16534559513904 | epot = -21.4932373455843 | etot = -15.486377139478 +210000 ekin = 3.06873591712904 | erot = 2.24760815652572 | epot = -21.6427793540355 | etot = -16.3264352803807 +211000 ekin = 1.64176280869923 | erot = 2.17721976802013 | epot = -21.8130439048271 | etot = -17.9940613281078 +212000 ekin = 2.5985934050661 | erot = 2.41520703335867 | epot = -21.9964648294562 | etot = -16.9826643910315 +213000 ekin = 2.51136104390039 | erot = 1.99503544560739 | epot = -22.161492842604 | etot = -17.6550963530962 +214000 ekin = 2.77089845962619 | erot = 3.17247228684199 | epot = -22.208715104286 | etot = -16.2653443578179 +215000 ekin = 2.53408528186206 | erot = 1.84963848601796 | epot = -22.1148567901871 | etot = -17.7311330223071 +216000 ekin = 2.52671619876928 | erot = 2.77873014449688 | epot = -22.1370884570131 | etot = -16.8316421137469 +217000 ekin = 2.50171921508545 | erot = 1.89238935467003 | epot = -22.226079201001 | etot = -17.8319706312455 +218000 ekin = 2.43936294263937 | erot = 2.41974828067302 | epot = -22.2447049583244 | etot = -17.385593735012 +219000 ekin = 2.30221269367205 | erot = 2.65120674162377 | epot = -22.2807164841742 | etot = -17.3272970488784 +220000 ekin = 1.70065256620687 | erot = 2.34758543213917 | epot = -22.2809933538228 | etot = -18.2327553554767 +221000 ekin = 2.09298237125575 | erot = 2.4788648159591 | epot = -22.267957001012 | etot = -17.6961098137972 +222000 ekin = 1.58469709510937 | erot = 2.14490786301286 | epot = -22.1867412404881 | etot = -18.4571362823659 +223000 ekin = 1.83926923346352 | erot = 1.89456034969536 | epot = -22.131893392038 | etot = -18.3980638088791 +224000 ekin = 2.59583657132575 | erot = 2.93869915115498 | epot = -22.1425986650605 | etot = -16.6080629425798 +225000 ekin = 3.29351563254165 | erot = 2.84339535814139 | epot = -22.12757310355 | etot = -15.990662112867 +226000 ekin = 3.03135339447922 | erot = 2.08293143143603 | epot = -22.15283624886 | etot = -17.0385514229448 +227000 ekin = 2.50176282992082 | erot = 3.15084128846394 | epot = -22.2250438959745 | etot = -16.5724397775897 +228000 ekin = 2.32013498351673 | erot = 2.67554406359434 | epot = -22.3177515383564 | etot = -17.3220724912453 +229000 ekin = 2.89545450975318 | erot = 2.90735055857064 | epot = -22.4361496683347 | etot = -16.6333446000109 +230000 ekin = 2.28321229485933 | erot = 3.48420465632866 | epot = -22.548785995051 | etot = -16.781369043863 +231000 ekin = 2.0778632375453 | erot = 3.1067397369644 | epot = -22.5896609633152 | etot = -17.4050579888055 +232000 ekin = 2.1202374109541 | erot = 1.98747810033065 | epot = -22.5738924334392 | etot = -18.4661769221544 +233000 ekin = 2.33571877855589 | erot = 2.83585090202734 | epot = -22.5402065195541 | etot = -17.3686368389708 +234000 ekin = 2.10578223747154 | erot = 2.07381218733635 | epot = -22.5507693150832 | etot = -18.3711748902754 +235000 ekin = 2.44321041214394 | erot = 2.80846352304316 | epot = -22.5606929563186 | etot = -17.3090190211315 +236000 ekin = 2.93630791731799 | erot = 3.06315918531728 | epot = -22.4860653874721 | etot = -16.4865982848368 +237000 ekin = 3.21264879506079 | erot = 3.26866508478298 | epot = -22.3683553437861 | etot = -15.8870414639423 +238000 ekin = 2.46595539123277 | erot = 2.32502019506662 | epot = -22.3144456769666 | etot = -17.5234700906672 +239000 ekin = 2.10325864915823 | erot = 2.47631139904042 | epot = -22.301139292181 | etot = -17.7215692439824 +240000 ekin = 1.77270999777839 | erot = 2.60141429112663 | epot = -22.2344206081543 | etot = -17.8602963192493 +241000 ekin = 1.94952922244078 | erot = 1.39715216866763 | epot = -22.2207225048761 | etot = -18.8740411137677 +242000 ekin = 3.05687991591411 | erot = 2.00862394928705 | epot = -22.2213200390943 | etot = -17.1558161738932 +243000 ekin = 2.86735711945299 | erot = 1.7994811867468 | epot = -22.2697610280427 | etot = -17.6029227218429 +244000 ekin = 2.00525854269389 | erot = 2.36445341214556 | epot = -22.2726788994494 | etot = -17.90296694461 +245000 ekin = 2.28011102404838 | erot = 2.787005205328 | epot = -22.2995433574618 | etot = -17.2324271280854 +246000 ekin = 2.06819738789813 | erot = 2.24624952782284 | epot = -22.2551680110137 | etot = -17.9407210952928 +247000 ekin = 1.69964711256213 | erot = 3.22260619239826 | epot = -22.1916408256116 | etot = -17.2693875206512 +248000 ekin = 1.92997585194759 | erot = 3.61155944514366 | epot = -22.0096484177852 | etot = -16.468113120694 +249000 ekin = 2.16278530892653 | erot = 3.27771891456707 | epot = -21.8856058980726 | etot = -16.445101674579 +250000 ekin = 2.32204054211025 | erot = 2.46317574116849 | epot = -21.8028762710591 | etot = -17.0176599877804 +251000 ekin = 1.23768964067255 | erot = 2.241505337621 | epot = -21.7630657074039 | etot = -18.2838707291104 +252000 ekin = 1.79818833522214 | erot = 2.12556386664128 | epot = -21.7586349357284 | etot = -17.834882733865 +253000 ekin = 2.12809689846393 | erot = 2.59685639208403 | epot = -21.7226495687757 | etot = -16.9976962782278 +254000 ekin = 2.46813261968533 | erot = 2.00391812662871 | epot = -21.7113918037362 | etot = -17.2393410574221 +255000 ekin = 2.31566729087291 | erot = 2.03619058028117 | epot = -21.7265453183256 | etot = -17.3746874471715 +256000 ekin = 2.87223929491326 | erot = 2.61790933826622 | epot = -21.659332511914 | etot = -16.1691838787345 +257000 ekin = 2.85756762932926 | erot = 2.08174673916199 | epot = -21.6161821054731 | etot = -16.6768677369818 +258000 ekin = 2.06111021157734 | erot = 2.32748664972428 | epot = -21.5132485706726 | etot = -17.124651709371 +259000 ekin = 2.23305784057759 | erot = 2.88843859953736 | epot = -21.5040039667854 | etot = -16.3825075266705 +260000 ekin = 2.49862397932476 | erot = 2.3833688584839 | epot = -21.488210637319 | etot = -16.6062177995103 +261000 ekin = 2.09280296934734 | erot = 2.39632540029206 | epot = -21.4325331777953 | etot = -16.9434048081559 +262000 ekin = 2.33576913564289 | erot = 2.67273419354396 | epot = -21.3832241450035 | etot = -16.3747208158166 +263000 ekin = 2.20536189489354 | erot = 2.71530627040564 | epot = -21.4329409070981 | etot = -16.5122727417989 +264000 ekin = 2.2858247573423 | erot = 2.76839346219662 | epot = -21.3931084431599 | etot = -16.338890223621 +265000 ekin = 1.70928536820409 | erot = 1.79395423442895 | epot = -21.2682341921474 | etot = -17.7649945895143 +266000 ekin = 2.48721735474525 | erot = 2.08745460533225 | epot = -21.1746995817337 | etot = -16.6000276216562 +267000 ekin = 2.69283567987773 | erot = 2.10301910407212 | epot = -21.1705161290062 | etot = -16.3746613450563 +268000 ekin = 3.00000233743719 | erot = 2.80954585635721 | epot = -21.1647521126509 | etot = -15.3552039188565 +269000 ekin = 3.50713810468527 | erot = 2.35763817348002 | epot = -21.1537110688983 | etot = -15.288934790733 +270000 ekin = 3.50686942248863 | erot = 1.86462765875889 | epot = -21.1925508822801 | etot = -15.8210538010326 +271000 ekin = 3.57026082273992 | erot = 2.08172467795388 | epot = -21.277581718294 | etot = -15.6255962176003 +272000 ekin = 2.4484752533773 | erot = 3.08466485039763 | epot = -21.3619851902072 | etot = -15.8288450864322 +273000 ekin = 2.39748176307242 | erot = 3.1335505044672 | epot = -21.4386234252579 | etot = -15.9075911577183 +274000 ekin = 2.48208144431864 | erot = 2.00552494041966 | epot = -21.4476232953882 | etot = -16.9600169106499 +275000 ekin = 2.4872108114937 | erot = 3.05413598233607 | epot = -21.4713984309062 | etot = -15.9300516370765 +276000 ekin = 2.82709589676966 | erot = 2.88384306577857 | epot = -21.443459011816 | etot = -15.7325200492678 +277000 ekin = 2.23479555963312 | erot = 2.20310851955639 | epot = -21.3883073251199 | etot = -16.9504032459304 +278000 ekin = 2.81418916407429 | erot = 3.24537052192614 | epot = -21.3155364074003 | etot = -15.2559767213999 +279000 ekin = 2.57366525203698 | erot = 1.81705578305929 | epot = -21.2862101233851 | etot = -16.8954890882888 +280000 ekin = 2.41063464320149 | erot = 1.76282693004732 | epot = -21.254962528096 | etot = -17.0815009548472 +281000 ekin = 2.58126226070487 | erot = 2.29258221702168 | epot = -21.306394928225 | etot = -16.4325504504985 +282000 ekin = 3.02016903398222 | erot = 2.4309452389034 | epot = -21.4340900724633 | etot = -15.9829757995777 +283000 ekin = 2.5926914979033 | erot = 2.11330689541034 | epot = -21.6296517079942 | etot = -16.9236533146805 +284000 ekin = 2.51704243107537 | erot = 3.13156683036759 | epot = -21.7452694753527 | etot = -16.0966602139097 +285000 ekin = 2.4236537221525 | erot = 1.77228258125505 | epot = -21.8557019037769 | etot = -17.6597656003694 +286000 ekin = 1.94467195521662 | erot = 2.03660974116722 | epot = -21.901435736722 | etot = -17.9201540403382 +287000 ekin = 2.56319670376176 | erot = 2.60867050510154 | epot = -21.9067509934901 | etot = -16.7348837846268 +288000 ekin = 2.19574207425736 | erot = 1.69805542160022 | epot = -21.8143855675961 | etot = -17.9205880717385 +289000 ekin = 2.35326278833023 | erot = 1.65840109676148 | epot = -21.6976038565285 | etot = -17.6859399714368 +290000 ekin = 2.35194561775041 | erot = 1.99444238353745 | epot = -21.6551012116075 | etot = -17.3087132103196 +291000 ekin = 1.48585281531713 | erot = 2.66475825861556 | epot = -21.56036793472 | etot = -17.4097568607873 +292000 ekin = 2.1073994475645 | erot = 2.42809824662638 | epot = -21.4451596117638 | etot = -16.9096619175729 +293000 ekin = 2.11618090223715 | erot = 1.86694554151196 | epot = -21.3593625692768 | etot = -17.3762361255277 +294000 ekin = 2.06078090566327 | erot = 2.13941873359473 | epot = -21.232623310094 | etot = -17.032423670836 +295000 ekin = 2.11467178034796 | erot = 2.32673436675183 | epot = -21.1123588667461 | etot = -16.6709527196463 +296000 ekin = 1.53087058859334 | erot = 2.94008409149154 | epot = -21.2112197533848 | etot = -16.7402650732999 +297000 ekin = 2.52732986791201 | erot = 2.18380855337859 | epot = -21.1955190508786 | etot = -16.484380629588 +298000 ekin = 1.89033945823201 | erot = 2.02521913176003 | epot = -21.2593750718295 | etot = -17.3438164818375 +299000 ekin = 1.87142873048437 | erot = 1.6640456322155 | epot = -21.2919162310488 | etot = -17.7564418683489 +300000 ekin = 2.23872615546785 | erot = 1.50807257618898 | epot = -21.3339204593826 | etot = -17.5871217277257 +301000 ekin = 1.99965506724556 | erot = 2.00145094516845 | epot = -21.4707589194324 | etot = -17.4696529070184 +302000 ekin = 1.76370349732521 | erot = 2.2378770890149 | epot = -21.5675275978257 | etot = -17.5659470114856 +303000 ekin = 2.69610887251788 | erot = 1.69957221429742 | epot = -21.5563765448091 | etot = -17.1606954579938 +304000 ekin = 2.55447143501921 | erot = 2.02060813090351 | epot = -21.5692327321341 | etot = -16.9941531662114 +305000 ekin = 2.38230604232715 | erot = 2.31489374428117 | epot = -21.5335950166329 | etot = -16.8363952300246 +306000 ekin = 2.07785475765117 | erot = 2.45230660685968 | epot = -21.4550895345846 | etot = -16.9249281700738 +307000 ekin = 3.17130424567277 | erot = 3.29574614566804 | epot = -21.4151535289883 | etot = -14.9481031376475 +308000 ekin = 3.40959217051674 | erot = 2.68389483402971 | epot = -21.4778643688409 | etot = -15.3843773642944 +309000 ekin = 2.36068264180093 | erot = 2.91715332823343 | epot = -21.5794336507741 | etot = -16.3015976807397 +310000 ekin = 2.49952357229221 | erot = 2.3602895089614 | epot = -21.5982142524176 | etot = -16.738401171164 +311000 ekin = 2.53288726180907 | erot = 2.29596940545853 | epot = -21.6418553661547 | etot = -16.8129986988871 +312000 ekin = 2.05123272208704 | erot = 2.92023923411836 | epot = -21.7377547517075 | etot = -16.7662827955021 +313000 ekin = 1.80834719374889 | erot = 2.29357283142128 | epot = -21.7993116362532 | etot = -17.697391611083 +314000 ekin = 2.30684015099018 | erot = 2.20859462712275 | epot = -21.8029398081388 | etot = -17.2875050300258 +315000 ekin = 1.86413924486173 | erot = 2.14748794238473 | epot = -21.8550418960799 | etot = -17.8434147088335 +316000 ekin = 2.20558056533516 | erot = 3.03447287931581 | epot = -21.8868412075708 | etot = -16.6467877629199 +317000 ekin = 2.4782093112548 | erot = 3.56870099099487 | epot = -21.9902146748518 | etot = -15.9433043726022 +318000 ekin = 2.36582343801679 | erot = 3.01887804681551 | epot = -22.1178732891163 | etot = -16.7331718042839 +319000 ekin = 2.40464629760758 | erot = 3.15910789488741 | epot = -22.2289401281564 | etot = -16.6651859356615 +320000 ekin = 1.80206494109346 | erot = 2.83527990295433 | epot = -22.3120263401861 | etot = -17.6746814961383 +321000 ekin = 2.91146951948762 | erot = 2.25772268449837 | epot = -22.3029455835946 | etot = -17.1337533796087 +322000 ekin = 2.8226351296685 | erot = 2.67950826833979 | epot = -22.3041650189947 | etot = -16.8020216209864 +323000 ekin = 2.067323568424 | erot = 2.31975284775299 | epot = -22.3338840353559 | etot = -17.9468076191789 +324000 ekin = 2.6012747278288 | erot = 2.58351861537749 | epot = -22.3215168526943 | etot = -17.1367235094881 +325000 ekin = 3.45560055552842 | erot = 2.50162515355503 | epot = -22.1825527777624 | etot = -16.2253270686789 +326000 ekin = 3.51422890604519 | erot = 2.8442606101801 | epot = -22.0201095272524 | etot = -15.6616200110271 +327000 ekin = 2.63551490316294 | erot = 2.20570805472232 | epot = -21.9384479867006 | etot = -17.0972250288154 +328000 ekin = 1.8043914440792 | erot = 2.37599512200969 | epot = -21.8619803976419 | etot = -17.681593831553 +329000 ekin = 2.15766181563134 | erot = 2.45286496267961 | epot = -21.8518523862111 | etot = -17.2413256079002 +330000 ekin = 1.8483425992464 | erot = 2.03367429366602 | epot = -21.7684095252419 | etot = -17.8863926323295 +331000 ekin = 2.3531484336258 | erot = 1.80165819621477 | epot = -21.7197009414848 | etot = -17.5648943116442 +332000 ekin = 1.67855936307207 | erot = 2.53341219651311 | epot = -21.733643435588 | etot = -17.5216718760028 +333000 ekin = 1.60376334688456 | erot = 2.14058675025446 | epot = -21.835637958395 | etot = -18.091287861256 +334000 ekin = 2.2655199008178 | erot = 2.62486254825417 | epot = -21.879497107847 | etot = -16.989114658775 +335000 ekin = 2.91208137486082 | erot = 3.11052870452009 | epot = -21.9161692767171 | etot = -15.8935591973362 +336000 ekin = 2.73132973682385 | erot = 2.56213100489405 | epot = -21.8312488568505 | etot = -16.5377881151326 +337000 ekin = 3.15411918141902 | erot = 3.875128198312 | epot = -21.9061152574783 | etot = -14.8768678777473 +338000 ekin = 2.33141760424507 | erot = 2.13211945089679 | epot = -21.913746111238 | etot = -17.4502090560961 +339000 ekin = 1.71915361945718 | erot = 2.31270220754042 | epot = -21.9042074773719 | etot = -17.8723516503743 +340000 ekin = 1.62199393011805 | erot = 3.16990972384469 | epot = -21.8898233676231 | etot = -17.0979197136604 +341000 ekin = 1.71588704296646 | erot = 3.17642860992462 | epot = -21.8345558128149 | etot = -16.9422401599238 +342000 ekin = 1.82178091247658 | erot = 2.58875985611025 | epot = -21.7161502950572 | etot = -17.3056095264704 +343000 ekin = 3.08559255942693 | erot = 2.94813449265469 | epot = -21.7030445300996 | etot = -15.669317478018 +344000 ekin = 2.95985387154984 | erot = 3.11547515850352 | epot = -21.681548329552 | etot = -15.6062192994986 +345000 ekin = 2.33428072266864 | erot = 2.8804443128302 | epot = -21.6567075042343 | etot = -16.4419824687354 +346000 ekin = 2.02077664062698 | erot = 3.45936833964706 | epot = -21.5877268821218 | etot = -16.1075819018477 +347000 ekin = 2.34924784800441 | erot = 1.93056350805623 | epot = -21.4896151766054 | etot = -17.2098038205448 +348000 ekin = 2.79839267202794 | erot = 2.79408776517961 | epot = -21.4682057474677 | etot = -15.8757253102602 +349000 ekin = 2.33820470114615 | erot = 3.12966318670512 | epot = -21.5603039389198 | etot = -16.0924360510685 +350000 ekin = 2.22383234890832 | erot = 2.3888687038801 | epot = -21.5375784703117 | etot = -16.9248774175232 +351000 ekin = 2.33329735253339 | erot = 2.84447430695177 | epot = -21.5078106306152 | etot = -16.33003897113 +352000 ekin = 2.74923373919409 | erot = 2.76796181793622 | epot = -21.5537134920816 | etot = -16.0365179349513 +353000 ekin = 1.76111836153718 | erot = 2.12255592617517 | epot = -21.5037017999955 | etot = -17.6200275122832 +354000 ekin = 2.29967358188085 | erot = 2.37615363620183 | epot = -21.559257977819 | etot = -16.8834307597363 +355000 ekin = 2.32956787601564 | erot = 2.41406261152025 | epot = -21.5311925684016 | etot = -16.7875620808657 +356000 ekin = 2.99536507165416 | erot = 3.01337867890171 | epot = -21.461213826164 | etot = -15.4524700756081 +357000 ekin = 1.79487551861702 | erot = 2.1478177575683 | epot = -21.4425100027869 | etot = -17.4998167266015 +358000 ekin = 2.06856992699964 | erot = 1.91585051553708 | epot = -21.4597512525557 | etot = -17.475330810019 +359000 ekin = 2.03457633089973 | erot = 2.13725650388116 | epot = -21.4345843672419 | etot = -17.2627515324611 +360000 ekin = 2.64289898809605 | erot = 2.45722294398596 | epot = -21.3798303659972 | etot = -16.2797084339152 +361000 ekin = 2.44681633772951 | erot = 2.40323525392196 | epot = -21.4535746870957 | etot = -16.6035230954443 +362000 ekin = 2.27284400709389 | erot = 2.04866562998477 | epot = -21.4444048899961 | etot = -17.1228952529174 +363000 ekin = 3.23945885057604 | erot = 1.79247859381385 | epot = -21.4992698914106 | etot = -16.4673324470207 +364000 ekin = 3.01124200487832 | erot = 2.16495867321709 | epot = -21.5330648567406 | etot = -16.3568641786452 +365000 ekin = 2.51472285580871 | erot = 2.29864111879032 | epot = -21.6252096459668 | etot = -16.8118456713678 +366000 ekin = 2.59356655410024 | erot = 2.21031948632571 | epot = -21.6397726115723 | etot = -16.8358865711463 +367000 ekin = 2.23422490605625 | erot = 1.85375489374337 | epot = -21.7036464131406 | etot = -17.615666613341 +368000 ekin = 2.4774770785368 | erot = 2.36511710555107 | epot = -21.7442459693683 | etot = -16.9016517852804 +369000 ekin = 2.03854183495617 | erot = 2.80790943599038 | epot = -21.8295461127419 | etot = -16.9830948417954 +370000 ekin = 2.08495509326203 | erot = 2.15717784784086 | epot = -21.8579547558588 | etot = -17.6158218147559 +371000 ekin = 2.1649158804987 | erot = 2.10731342711639 | epot = -21.7507302872469 | etot = -17.4785009796318 +372000 ekin = 1.83416420958724 | erot = 1.90082367490456 | epot = -21.6784224725519 | etot = -17.9434345880601 +373000 ekin = 1.97176482573297 | erot = 1.7779600789095 | epot = -21.6393712386778 | etot = -17.8896463340353 +374000 ekin = 2.89940710658305 | erot = 1.91194262525378 | epot = -21.5337545453635 | etot = -16.7224048135267 +375000 ekin = 2.32339676163341 | erot = 1.92362318361284 | epot = -21.421709102519 | etot = -17.1746891572728 +376000 ekin = 2.59047552311153 | erot = 2.32394149083979 | epot = -21.4139727856534 | etot = -16.4995557717021 +377000 ekin = 2.24598863840517 | erot = 1.65770205797294 | epot = -21.3405339068232 | etot = -17.4368432104451 +378000 ekin = 2.38351514056703 | erot = 2.54156262207208 | epot = -21.3122380587448 | etot = -16.3871602961057 +379000 ekin = 2.08457212928957 | erot = 2.11819645676891 | epot = -21.2663127721437 | etot = -17.0635441860852 +380000 ekin = 2.62168026009058 | erot = 2.36576073073355 | epot = -21.2469701231191 | etot = -16.259529132295 +381000 ekin = 2.42554871977307 | erot = 2.21588725182519 | epot = -21.2594018196931 | etot = -16.6179658480948 +382000 ekin = 2.04454090532122 | erot = 3.35199327879854 | epot = -21.3507561156203 | etot = -15.9542219315006 +383000 ekin = 2.5775676978984 | erot = 1.58356833947096 | epot = -21.4206473136967 | etot = -17.2595112763273 +384000 ekin = 2.32411392435712 | erot = 2.07034159075991 | epot = -21.4254017003271 | etot = -17.0309461852101 +385000 ekin = 1.93815279071873 | erot = 3.2997037447625 | epot = -21.4993838182002 | etot = -16.2615272827189 +386000 ekin = 2.10645704249442 | erot = 2.94380940917573 | epot = -21.5050572923383 | etot = -16.4547908406681 +387000 ekin = 2.28625118399722 | erot = 2.40488022694899 | epot = -21.4350466670762 | etot = -16.74391525613 +388000 ekin = 2.84183807689895 | erot = 2.72440789072404 | epot = -21.448767296848 | etot = -15.882521329225 +389000 ekin = 3.39750799106376 | erot = 3.08194517695383 | epot = -21.6559630447603 | etot = -15.1765098767427 +390000 ekin = 2.82211920760118 | erot = 2.04880343622588 | epot = -21.7229608878358 | etot = -16.8520382440088 +391000 ekin = 2.25113345866118 | erot = 2.45876014532077 | epot = -21.7793475672487 | etot = -17.0694539632668 +392000 ekin = 2.6777973992177 | erot = 2.7527860471579 | epot = -21.9200377033298 | etot = -16.4894542569542 +393000 ekin = 2.07336639249412 | erot = 1.66102921524042 | epot = -22.0500496423093 | etot = -18.3156540345748 +394000 ekin = 2.1138614951422 | erot = 2.4065490584156 | epot = -22.0647062581752 | etot = -17.5442957046174 +395000 ekin = 2.46967791557608 | erot = 2.46187607744979 | epot = -22.0113006362931 | etot = -17.0797466432672 +396000 ekin = 3.17858061422169 | erot = 1.60030928107608 | epot = -21.9570022338792 | etot = -17.1781123385814 +397000 ekin = 2.37483507726777 | erot = 2.17387816921976 | epot = -21.8769234701934 | etot = -17.3282102237059 +398000 ekin = 2.29815779154461 | erot = 2.20148627030488 | epot = -21.8293641014529 | etot = -17.3297200396034 +399000 ekin = 2.66620669497936 | erot = 2.78316441348841 | epot = -21.7420307764657 | etot = -16.2926596679979 +400000 ekin = 1.8196142363994 | erot = 2.77573291920481 | epot = -21.7225828560707 | etot = -17.1272357004665 +401000 ekin = 2.39347596566752 | erot = 3.11237720134103 | epot = -21.763219812775 | etot = -16.2573666457665 +402000 ekin = 4.0137909252526 | erot = 3.58756310879366 | epot = -21.6952307126455 | etot = -14.0938766785993 +403000 ekin = 3.6423872335827 | erot = 3.44210139074532 | epot = -21.6932224157202 | etot = -14.6087337913922 +404000 ekin = 2.52116102522202 | erot = 2.99286839639892 | epot = -21.7395466120138 | etot = -16.2255171903929 +405000 ekin = 2.80514548558626 | erot = 3.09807228440151 | epot = -21.809681120553 | etot = -15.9064633505652 +406000 ekin = 2.32696376764902 | erot = 2.03572639782902 | epot = -21.9111381639248 | etot = -17.5484479984467 +407000 ekin = 2.33504128016394 | erot = 1.91320949168965 | epot = -21.9359478399847 | etot = -17.6876970681311 +408000 ekin = 1.90942025822264 | erot = 2.20375631379572 | epot = -21.9849314014527 | etot = -17.8717548294343 +409000 ekin = 1.98818542800297 | erot = 1.95540808206522 | epot = -22.03783497597 | etot = -18.0942414659018 +410000 ekin = 1.59823476401333 | erot = 1.9127296785249 | epot = -22.0830507565095 | etot = -18.5720863139713 +411000 ekin = 1.87320182179615 | erot = 2.46575148951074 | epot = -22.1911106440467 | etot = -17.8521573327398 +412000 ekin = 2.51909186028136 | erot = 2.65534868642726 | epot = -22.281680067606 | etot = -17.1072395208973 +413000 ekin = 2.80929435327118 | erot = 3.19888285052217 | epot = -22.190767996874 | etot = -16.1825907930807 +414000 ekin = 2.79014519733558 | erot = 2.72515195410933 | epot = -22.1448630242429 | etot = -16.629565872798 +415000 ekin = 2.4678901908732 | erot = 2.24891720770208 | epot = -22.1977268949424 | etot = -17.4809194963671 +416000 ekin = 3.30766536008867 | erot = 1.55878918639504 | epot = -22.1694878213559 | etot = -17.3030332748721 +417000 ekin = 3.95074944679109 | erot = 2.44780201516574 | epot = -22.1018895242094 | etot = -15.7033380622526 +418000 ekin = 2.77340936693416 | erot = 2.68993840817536 | epot = -21.977327562767 | etot = -16.5139797876575 +419000 ekin = 2.38275203991917 | erot = 2.97769109273479 | epot = -21.9010102007428 | etot = -16.5405670680889 +420000 ekin = 1.80397709765343 | erot = 1.82715488758969 | epot = -21.8849019003165 | etot = -18.2537699150733 +421000 ekin = 1.36681295471101 | erot = 1.76825921584578 | epot = -21.8412237154645 | etot = -18.7061515449077 +422000 ekin = 1.39959702132374 | erot = 2.73409619318274 | epot = -21.8826128255667 | etot = -17.7489196110602 +423000 ekin = 1.56944982840735 | erot = 3.0745352163647 | epot = -21.9154707534762 | etot = -17.2714857087042 +424000 ekin = 2.37132681302185 | erot = 2.02827700625919 | epot = -21.9855473914522 | etot = -17.5859435721711 +425000 ekin = 2.32398819807537 | erot = 2.54492547738624 | epot = -22.0336841510595 | etot = -17.1647704755979 +426000 ekin = 2.07554577000492 | erot = 3.12289746501957 | epot = -21.9790717327511 | etot = -16.7806284977266 +427000 ekin = 2.16798189989515 | erot = 2.43592804982976 | epot = -21.8725998895963 | etot = -17.2686899398714 +428000 ekin = 1.81044953925647 | erot = 1.65104945142325 | epot = -21.8530279543937 | etot = -18.391528963714 +429000 ekin = 1.67107266086147 | erot = 2.55773576228634 | epot = -21.8100708745401 | etot = -17.5812624513923 +430000 ekin = 2.68478182527405 | erot = 2.86091245076365 | epot = -21.8410586042845 | etot = -16.2953643282468 +431000 ekin = 2.77628795576833 | erot = 1.57824702797161 | epot = -21.8242269586438 | etot = -17.4696919749038 +432000 ekin = 2.50950337424058 | erot = 1.60698871193856 | epot = -21.7274714752277 | etot = -17.6109793890485 +433000 ekin = 1.86271272714812 | erot = 2.49153826331594 | epot = -21.7782989349596 | etot = -17.4240479444956 +434000 ekin = 2.89451059329443 | erot = 2.7999871143393 | epot = -21.9094190496406 | etot = -16.2149213420069 +435000 ekin = 3.67276301290157 | erot = 1.38568900942255 | epot = -22.090314852724 | etot = -17.0318628303999 +436000 ekin = 3.05559930935247 | erot = 2.0011229579365 | epot = -22.0922696682969 | etot = -17.0355474010079 +437000 ekin = 3.23217703427564 | erot = 1.78362343665461 | epot = -22.1039224603628 | etot = -17.0881219894326 +438000 ekin = 2.86284068923964 | erot = 1.84512171996301 | epot = -22.0628669955697 | etot = -17.3549045863671 +439000 ekin = 2.41223300999623 | erot = 2.70115548536557 | epot = -22.0444627048546 | etot = -16.9310742094928 +440000 ekin = 2.21861950215059 | erot = 3.01743511618684 | epot = -22.068610200563 | etot = -16.8325555822256 +441000 ekin = 2.8932616531564 | erot = 2.87922265473726 | epot = -22.2016049433916 | etot = -16.4291206354979 +442000 ekin = 2.05577486002272 | erot = 1.73545040283799 | epot = -22.2600410881766 | etot = -18.4688158253159 +443000 ekin = 1.86487220517439 | erot = 2.00809914782698 | epot = -22.2983494418706 | etot = -18.4253780888692 +444000 ekin = 2.06067323986939 | erot = 2.15338745019835 | epot = -22.3098473137383 | etot = -18.0957866236705 +445000 ekin = 2.10070768344239 | erot = 2.28023429868874 | epot = -22.3660019273286 | etot = -17.9850599451974 +446000 ekin = 2.41985050727236 | erot = 2.85361119161167 | epot = -22.3957509332304 | etot = -17.1222892343463 +447000 ekin = 2.19943989168951 | erot = 2.98216128214708 | epot = -22.469110173424 | etot = -17.2875089995874 +448000 ekin = 2.35402217188592 | erot = 2.94501347240091 | epot = -22.4864294789763 | etot = -17.1873938346895 +449000 ekin = 2.39054827328709 | erot = 2.92846006473406 | epot = -22.4970387577705 | etot = -17.1780304197493 +450000 ekin = 1.87726152618207 | erot = 1.69631154300644 | epot = -22.4508394587929 | etot = -18.8772663896044 +451000 ekin = 2.02069736260971 | erot = 1.92749635252742 | epot = -22.4770058621559 | etot = -18.5288121470188 +452000 ekin = 1.3666953525299 | erot = 1.87120912975428 | epot = -22.4460428971841 | etot = -19.2081384149 +453000 ekin = 2.05921418622385 | erot = 2.5605072573601 | epot = -22.2726167353286 | etot = -17.6528952917446 +454000 ekin = 1.47363002563146 | erot = 2.19122966699538 | epot = -22.1344003551401 | etot = -18.4695406625132 +455000 ekin = 1.65421215030224 | erot = 2.72189882576686 | epot = -21.9866163127307 | etot = -17.6105053366616 +456000 ekin = 2.34716429715612 | erot = 2.00764007623841 | epot = -21.90677470961 | etot = -17.5519703362155 +457000 ekin = 2.01303704889081 | erot = 2.37161581638612 | epot = -21.8782315807472 | etot = -17.4935787154703 +458000 ekin = 1.72808196373504 | erot = 2.26329030421536 | epot = -21.9079500000029 | etot = -17.9165777320525 +459000 ekin = 2.48364348461731 | erot = 2.3240575427801 | epot = -21.9914965936289 | etot = -17.1837955662315 +460000 ekin = 2.18803460742775 | erot = 2.0007959749913 | epot = -21.9555607076499 | etot = -17.7667301252308 +461000 ekin = 2.27712563450181 | erot = 2.90158501178946 | epot = -21.8847407992378 | etot = -16.7060301529466 +462000 ekin = 2.61279319699133 | erot = 1.79745093921971 | epot = -21.9114284731883 | etot = -17.5011843369773 +463000 ekin = 2.55747204597719 | erot = 3.31219898146397 | epot = -21.8470352327239 | etot = -15.9773642052827 +464000 ekin = 2.15349343963234 | erot = 2.38948322569807 | epot = -21.7801403318396 | etot = -17.2371636665092 +465000 ekin = 2.52543530387722 | erot = 3.61347339076555 | epot = -21.7051172971457 | etot = -15.5662086025029 +466000 ekin = 1.97908646325563 | erot = 2.88692153825727 | epot = -21.7203160444827 | etot = -16.8543080429698 +467000 ekin = 1.62854081734785 | erot = 2.60873315907749 | epot = -21.8060801677334 | etot = -17.568806191308 +468000 ekin = 1.09788716658785 | erot = 3.35078825295795 | epot = -21.8502881604262 | etot = -17.4016127408804 +469000 ekin = 1.70264661426319 | erot = 2.75879477289509 | epot = -21.8645169837194 | etot = -17.4030755965612 +470000 ekin = 1.85887711900485 | erot = 2.87063120254238 | epot = -21.9016760852734 | etot = -17.1721677637262 +471000 ekin = 2.74433347072485 | erot = 2.34940159205027 | epot = -21.9525184591591 | etot = -16.858783396384 +472000 ekin = 2.71861698075021 | erot = 2.13574138468281 | epot = -22.043139657379 | etot = -17.188781291946 +473000 ekin = 2.29393586139762 | erot = 2.07602652007348 | epot = -22.0689471201827 | etot = -17.6989847387116 +474000 ekin = 2.22698015950102 | erot = 2.16459704058481 | epot = -22.0688687972932 | etot = -17.6772915972074 +475000 ekin = 2.49778963349321 | erot = 2.09516395035673 | epot = -22.0493844866031 | etot = -17.4564309027531 +476000 ekin = 2.20247164730207 | erot = 1.76754680635174 | epot = -21.9411609048438 | etot = -17.97114245119 +477000 ekin = 2.45858206017653 | erot = 2.38436547911607 | epot = -21.9035926873371 | etot = -17.0606451480445 +478000 ekin = 1.89904313419097 | erot = 2.04852868041729 | epot = -21.9098024820003 | etot = -17.962230667392 +479000 ekin = 2.27135244904339 | erot = 3.08753180553182 | epot = -21.8855782232971 | etot = -16.5266939687219 +480000 ekin = 1.67006520289894 | erot = 2.76569589720094 | epot = -21.8952512589751 | etot = -17.4594901588753 +481000 ekin = 1.81868654589552 | erot = 2.9414708396822 | epot = -21.8556888607633 | etot = -17.0955314751856 +482000 ekin = 2.1529439710415 | erot = 2.07338062275435 | epot = -21.8139334476411 | etot = -17.5876088538453 +483000 ekin = 1.50003040241525 | erot = 1.99360891760259 | epot = -21.7830178599697 | etot = -18.2893785399518 +484000 ekin = 1.85249475505066 | erot = 2.33993365040866 | epot = -21.8601099434573 | etot = -17.667681537998 +485000 ekin = 1.64683537455249 | erot = 2.50435926395354 | epot = -21.8955949997619 | etot = -17.7444003612559 +486000 ekin = 1.86105919233017 | erot = 2.15998603169225 | epot = -21.8866198023574 | etot = -17.865574578335 +487000 ekin = 2.34642746027526 | erot = 3.11621484615889 | epot = -21.9694478483786 | etot = -16.5068055419444 +488000 ekin = 2.27477353342506 | erot = 3.28151732893999 | epot = -21.9413870028191 | etot = -16.3850961404541 +489000 ekin = 2.38811670508139 | erot = 2.56075035711346 | epot = -21.8588712340667 | etot = -16.9100041718718 +490000 ekin = 2.12967761012957 | erot = 3.54527785345187 | epot = -21.7605939508001 | etot = -16.0856384872187 +491000 ekin = 2.20842614718126 | erot = 2.48924156347248 | epot = -21.6457265496381 | etot = -16.9480588389844 +492000 ekin = 2.4395254440209 | erot = 2.76330603967686 | epot = -21.6220324898892 | etot = -16.4192010061915 +493000 ekin = 1.79410073842211 | erot = 2.29051754332657 | epot = -21.6936080215355 | etot = -17.6089897397868 +494000 ekin = 2.11540109224087 | erot = 3.01314449614681 | epot = -21.7627418159279 | etot = -16.6341962275402 +495000 ekin = 2.15696781071045 | erot = 2.49003984864576 | epot = -21.8774411430157 | etot = -17.2304334836595 +496000 ekin = 2.06056419551912 | erot = 2.60700167900217 | epot = -21.9267578866096 | etot = -17.2591920120883 +497000 ekin = 2.52230078856674 | erot = 1.71004976105951 | epot = -21.8761278437228 | etot = -17.6437772940965 +498000 ekin = 2.15386519150084 | erot = 1.7877582493135 | epot = -21.8235168200552 | etot = -17.8818933792409 +499000 ekin = 3.01273208137282 | erot = 1.73929065213249 | epot = -21.8383204837321 | etot = -17.0862977502268 +500000 ekin = 2.76627013489254 | erot = 2.50177083221038 | epot = -21.8296477468867 | etot = -16.5616067797838 +501000 ekin = 2.69354090483081 | erot = 2.99040340411742 | epot = -21.7028439088855 | etot = -16.0188995999373 +502000 ekin = 1.91653635860025 | erot = 3.89816773432919 | epot = -21.583432763767 | etot = -15.7687286708375 +503000 ekin = 1.8049945577739 | erot = 2.94458962426212 | epot = -21.4077198882804 | etot = -16.6581357062444 +504000 ekin = 1.7007501283395 | erot = 3.04308257832265 | epot = -21.3303407289238 | etot = -16.5865080222617 +505000 ekin = 2.75938082804563 | erot = 2.14633054935697 | epot = -21.3513040286372 | etot = -16.4455926512346 +506000 ekin = 2.29721513417039 | erot = 2.04407050893762 | epot = -21.3782890727133 | etot = -17.0370034296053 +507000 ekin = 3.17630328091397 | erot = 2.42168869077952 | epot = -21.4719630820982 | etot = -15.8739711104047 +508000 ekin = 2.53585993010305 | erot = 2.52795056175584 | epot = -21.6289259001545 | etot = -16.5651154082956 +509000 ekin = 2.12729637924758 | erot = 2.83075478444603 | epot = -21.7770419169527 | etot = -16.8189907532591 +510000 ekin = 2.16130107435063 | erot = 1.4474002808625 | epot = -21.865058134686 | etot = -18.2563567794729 +511000 ekin = 2.54314403873699 | erot = 2.77114415578344 | epot = -21.9659487167511 | etot = -16.6516605222306 +512000 ekin = 2.32805620618464 | erot = 2.80390129625045 | epot = -22.0162636771922 | etot = -16.8843061747571 +513000 ekin = 2.47643071154241 | erot = 2.16996908181989 | epot = -22.0068700128127 | etot = -17.3604702194504 +514000 ekin = 2.76735167549093 | erot = 2.5560945093739 | epot = -22.0884785602195 | etot = -16.7650323753546 +515000 ekin = 2.52241002891622 | erot = 1.82421001167332 | epot = -22.1699357425315 | etot = -17.8233157019419 +516000 ekin = 2.81865025814532 | erot = 2.22273296296804 | epot = -22.2611246405327 | etot = -17.2197414194194 +517000 ekin = 2.03359359720563 | erot = 2.04941720296977 | epot = -22.2784200990267 | etot = -18.1954092988513 +518000 ekin = 2.18715182081959 | erot = 2.76009656526116 | epot = -22.2656600846347 | etot = -17.3184116985539 +519000 ekin = 2.23054901776311 | erot = 2.23031226848963 | epot = -22.3630341627209 | etot = -17.9021728764682 +520000 ekin = 1.88803088032302 | erot = 2.2011880193367 | epot = -22.4543549024555 | etot = -18.3651360027958 +521000 ekin = 2.5788145021642 | erot = 1.87212358693392 | epot = -22.6061072334407 | etot = -18.1551691443426 +522000 ekin = 3.47616129908058 | erot = 1.7772453643546 | epot = -22.6845102288213 | etot = -17.4311035653861 +523000 ekin = 2.84567111920743 | erot = 2.47541358851175 | epot = -22.7265847722155 | etot = -17.4055000644963 +524000 ekin = 2.40295627946642 | erot = 2.37521730874542 | epot = -22.6625181827119 | etot = -17.8843445945001 +525000 ekin = 1.59533356282023 | erot = 2.61484336640372 | epot = -22.5609538171745 | etot = -18.3507768879506 +526000 ekin = 1.67014109396784 | erot = 1.59576537490726 | epot = -22.5093055920857 | etot = -19.2433991232106 +527000 ekin = 2.19651674150708 | erot = 1.9334689520564 | epot = -22.416637825963 | etot = -18.2866521323995 +528000 ekin = 2.6388100641198 | erot = 2.84216954327882 | epot = -22.4260162554832 | etot = -16.9450366480846 +529000 ekin = 2.71709856246059 | erot = 3.01205775167426 | epot = -22.459718422821 | etot = -16.7305621086861 +530000 ekin = 2.59661785995463 | erot = 2.1317538383576 | epot = -22.3199904037947 | etot = -17.5916187054825 +531000 ekin = 2.96824333148625 | erot = 2.35839785116796 | epot = -22.2231381817491 | etot = -16.8964969990948 +532000 ekin = 2.54395795354125 | erot = 2.32264886366187 | epot = -22.2374166013869 | etot = -17.3708097841837 +533000 ekin = 2.47227506927642 | erot = 2.96338827195566 | epot = -22.2425022915258 | etot = -16.8068389502938 +534000 ekin = 2.10485521169123 | erot = 2.03890745270192 | epot = -22.2614710403225 | etot = -18.1177083759294 +535000 ekin = 3.7681160256911 | erot = 2.64691499190425 | epot = -22.2333123161884 | etot = -15.8182812985931 +536000 ekin = 2.78942061222755 | erot = 1.95044966554667 | epot = -22.1701037207896 | etot = -17.4302334430154 +537000 ekin = 2.84557129562433 | erot = 2.62357964692973 | epot = -22.0783833655685 | etot = -16.6092324230145 +538000 ekin = 2.6762341850661 | erot = 2.08962851172352 | epot = -21.9551967105607 | etot = -17.1893340137711 +539000 ekin = 2.73042047481565 | erot = 2.35759238547273 | epot = -22.0351539405022 | etot = -16.9471410802139 +540000 ekin = 2.45519866431123 | erot = 2.4981181890662 | epot = -22.1989060513573 | etot = -17.2455891979799 +541000 ekin = 3.48278591732384 | erot = 2.77790849524953 | epot = -22.293113550245 | etot = -16.0324191376716 +542000 ekin = 2.48972545444614 | erot = 2.87329046778514 | epot = -22.2996895226973 | etot = -16.936673600466 +543000 ekin = 2.34702865402498 | erot = 2.86164606010259 | epot = -22.3019937721979 | etot = -17.0933190580704 +544000 ekin = 2.2292929238022 | erot = 1.46828563141241 | epot = -22.2750271034542 | etot = -18.5774485482396 +545000 ekin = 2.45402962478577 | erot = 2.14177155701245 | epot = -22.2689033162423 | etot = -17.6731021344441 +546000 ekin = 1.98437317503609 | erot = 2.24145066872857 | epot = -22.231451016773 | etot = -18.0056271730083 +547000 ekin = 2.56232506323983 | erot = 1.8957329416699 | epot = -22.2006739415904 | etot = -17.7426159366806 +548000 ekin = 1.72901692707454 | erot = 1.64127805124739 | epot = -22.1889928496838 | etot = -18.8186978713619 +549000 ekin = 1.95693771614146 | erot = 2.64543637333348 | epot = -22.3274020528097 | etot = -17.7250279633348 +550000 ekin = 1.80676199713794 | erot = 1.58556446355636 | epot = -22.4372723150787 | etot = -19.0449458543844 +551000 ekin = 2.19788558810888 | erot = 2.26343688446907 | epot = -22.4937724434742 | etot = -18.0324499708962 +552000 ekin = 2.07444206644618 | erot = 2.4924547779295 | epot = -22.5307066394854 | etot = -17.9638097951097 +553000 ekin = 2.94843364322829 | erot = 2.12309070437467 | epot = -22.5864397604241 | etot = -17.5149154128212 +554000 ekin = 2.8669013077969 | erot = 1.94289309717446 | epot = -22.7547133508173 | etot = -17.944918945846 +555000 ekin = 2.43109245651296 | erot = 2.28708567272124 | epot = -22.8403752960634 | etot = -18.1221971668292 +556000 ekin = 2.31020302439074 | erot = 2.55813703267857 | epot = -22.8772269218695 | etot = -18.0088868648002 +557000 ekin = 2.81362788715375 | erot = 1.42585523952483 | epot = -22.9385956569468 | etot = -18.6991125302682 +558000 ekin = 2.79708127877053 | erot = 1.99543683519586 | epot = -22.9818380573142 | etot = -18.1893199433478 +559000 ekin = 3.34838499070616 | erot = 2.30938187383097 | epot = -23.0552911748694 | etot = -17.3975243103323 +560000 ekin = 3.12573335081966 | erot = 2.33613155247371 | epot = -23.0531044936338 | etot = -17.5912395903404 +561000 ekin = 2.91265639708728 | erot = 2.07460770991413 | epot = -22.9816460067704 | etot = -17.994381899769 +562000 ekin = 3.33014108031755 | erot = 2.52217359738306 | epot = -22.8883444963189 | etot = -17.0360298186183 +563000 ekin = 2.70195061932616 | erot = 1.64767701341235 | epot = -22.8706676277187 | etot = -18.5210399949802 +564000 ekin = 2.82949746353249 | erot = 2.52900091959398 | epot = -22.838139252732 | etot = -17.4796408696055 +565000 ekin = 2.6799458842118 | erot = 2.05094178592405 | epot = -22.7931046586014 | etot = -18.0622169884655 +566000 ekin = 2.32981255203853 | erot = 2.16378765301413 | epot = -22.8021908760777 | etot = -18.308590671025 +567000 ekin = 1.92318241605807 | erot = 2.83258384518153 | epot = -22.7581760555384 | etot = -18.0024097942988 +568000 ekin = 2.17670374071095 | erot = 2.23391142490164 | epot = -22.7850730909043 | etot = -18.3744579252917 +569000 ekin = 2.44198813773898 | erot = 2.6516050247459 | epot = -22.7190926726892 | etot = -17.6254995102043 +570000 ekin = 2.43177788701191 | erot = 1.89766941909699 | epot = -22.6957241348109 | etot = -18.366276828702 +571000 ekin = 2.8616716748476 | erot = 2.96803868526251 | epot = -22.6955740677955 | etot = -16.8658637076854 +572000 ekin = 1.9266829320902 | erot = 3.79132932462474 | epot = -22.6581088104385 | etot = -16.9400965537235 +573000 ekin = 2.4014048576209 | erot = 2.29981222297848 | epot = -22.6359071074265 | etot = -17.9346900268271 +574000 ekin = 1.68882414912167 | erot = 2.32096306897647 | epot = -22.6777773313941 | etot = -18.667990113296 +575000 ekin = 1.85486724354783 | erot = 1.85639491114931 | epot = -22.7438316286092 | etot = -19.0325694739121 +576000 ekin = 3.24777117904094 | erot = 2.95566351376113 | epot = -22.6985695145043 | etot = -16.4951348217022 +577000 ekin = 2.89421636302283 | erot = 2.87485367144017 | epot = -22.6277887766954 | etot = -16.8587187422324 +578000 ekin = 2.40460139915755 | erot = 2.78214210780856 | epot = -22.4342254096835 | etot = -17.2474819027174 +579000 ekin = 2.40583592511148 | erot = 1.99558232802689 | epot = -22.2882462647013 | etot = -17.886828011563 +580000 ekin = 2.69821955230589 | erot = 1.94742609836086 | epot = -22.1748059732807 | etot = -17.529160322614 +581000 ekin = 2.06309002895042 | erot = 2.97622682023057 | epot = -22.0663831943618 | etot = -17.0270663451808 +582000 ekin = 2.33870950534172 | erot = 3.07899815689444 | epot = -21.9472197644711 | etot = -16.529512102235 +583000 ekin = 2.23417742887653 | erot = 2.68476937508274 | epot = -21.8372787545234 | etot = -16.9183319505641 +584000 ekin = 2.94315944829306 | erot = 2.59998006112943 | epot = -21.7510436245968 | etot = -16.2079041151743 +585000 ekin = 2.36063444131441 | erot = 2.49115855857339 | epot = -21.716664566375 | etot = -16.8648715664872 +586000 ekin = 3.56573478158494 | erot = 2.02491202456932 | epot = -21.7701198402972 | etot = -16.1794730341429 +587000 ekin = 3.53722517030309 | erot = 1.97258414970475 | epot = -21.7657911786969 | etot = -16.2559818586891 +588000 ekin = 2.82336660490038 | erot = 1.59341534726277 | epot = -21.7537853332811 | etot = -17.337003381118 +589000 ekin = 2.31627543989202 | erot = 2.20583300708156 | epot = -21.819159896967 | etot = -17.2970514499934 +590000 ekin = 2.5761147615757 | erot = 1.7276907576924 | epot = -21.8419599878986 | etot = -17.5381544686305 +591000 ekin = 1.914719960803 | erot = 3.80606547056266 | epot = -21.9343807003624 | etot = -16.2135952689968 +592000 ekin = 2.11220925054576 | erot = 2.84210516766061 | epot = -21.9632133143301 | etot = -17.0088988961237 +593000 ekin = 1.6646372491541 | erot = 2.46218741166836 | epot = -21.991443017852 | etot = -17.8646183570296 +594000 ekin = 1.86313837200261 | erot = 2.37277652331338 | epot = -22.1142340310892 | etot = -17.8783191357732 +595000 ekin = 1.63972261150116 | erot = 2.14970753455378 | epot = -22.2953930400735 | etot = -18.5059628940186 +596000 ekin = 1.86251521505325 | erot = 1.56938670177389 | epot = -22.4008561933212 | etot = -18.9689542764941 +597000 ekin = 2.21077278172449 | erot = 2.30873590521149 | epot = -22.4593134849654 | etot = -17.9398047980295 +598000 ekin = 1.86600453617805 | erot = 3.02313695685425 | epot = -22.5159510945793 | etot = -17.626809601547 +599000 ekin = 2.86269709275589 | erot = 2.19928983580779 | epot = -22.536034528565 | etot = -17.4740476000013 +600000 ekin = 2.65058373294182 | erot = 2.1453395725597 | epot = -22.4614831887335 | etot = -17.6655598832319 +601000 ekin = 2.97019047275319 | erot = 3.19822787132468 | epot = -22.326632736987 | etot = -16.1582143929091 +602000 ekin = 2.9342181584107 | erot = 2.68627396788675 | epot = -22.2239640230703 | etot = -16.6034718967729 +603000 ekin = 2.59879720190065 | erot = 2.71300694016987 | epot = -22.1699955907165 | etot = -16.8581914486459 +604000 ekin = 1.79062196644622 | erot = 2.11515604890805 | epot = -22.1925738415064 | etot = -18.2867958261521 +605000 ekin = 1.82915557452074 | erot = 2.27656815459633 | epot = -22.2178733165573 | etot = -18.1121495874403 +606000 ekin = 2.33864930282378 | erot = 2.20418036728506 | epot = -22.1612604193817 | etot = -17.6184307492728 +607000 ekin = 2.72666062231761 | erot = 2.97710490441868 | epot = -22.1567890421522 | etot = -16.453023515416 +608000 ekin = 2.45223782114265 | erot = 2.41233206147764 | epot = -22.1258176689204 | etot = -17.2612477863002 +609000 ekin = 1.9103123443041 | erot = 2.62713008552307 | epot = -22.0122680423109 | etot = -17.4748256124837 +610000 ekin = 3.01317318621525 | erot = 2.17099557280212 | epot = -21.9300149409222 | etot = -16.7458461819048 +611000 ekin = 2.44412474588955 | erot = 2.75159898142814 | epot = -21.9253433050474 | etot = -16.7296195777297 +612000 ekin = 2.50268974484936 | erot = 2.16817685060957 | epot = -21.9671518078452 | etot = -17.2962852123863 +613000 ekin = 3.01839912550875 | erot = 2.12784951047117 | epot = -22.0272786909971 | etot = -16.8810300550172 +614000 ekin = 2.25327082296097 | erot = 2.99336372547237 | epot = -22.0696405907525 | etot = -16.8230060423192 +615000 ekin = 1.66371843102219 | erot = 2.63618748290988 | epot = -21.9981136728369 | etot = -17.6982077589049 +616000 ekin = 1.8944933240536 | erot = 2.87324187406682 | epot = -22.0037089747212 | etot = -17.2359737766008 +617000 ekin = 2.14785470202862 | erot = 2.51246772527453 | epot = -22.0246986126974 | etot = -17.3643761853943 +618000 ekin = 3.11173481170738 | erot = 2.74375206798687 | epot = -21.9798263374349 | etot = -16.1243394577406 +619000 ekin = 3.41037360007647 | erot = 2.10617263526643 | epot = -21.9553411920504 | etot = -16.4387949567075 +620000 ekin = 4.28430201323245 | erot = 2.1957191595208 | epot = -21.90292903883 | etot = -15.4229078660767 +621000 ekin = 3.09569620704798 | erot = 2.5579200527576 | epot = -21.8282030152651 | etot = -16.1745867554595 +622000 ekin = 2.76028520250002 | erot = 2.60751645183696 | epot = -21.7454000468333 | etot = -16.3775983924963 +623000 ekin = 2.87264675196573 | erot = 2.90399328536428 | epot = -21.5847888275151 | etot = -15.8081487901851 +624000 ekin = 2.01886304134608 | erot = 3.41825628982886 | epot = -21.4089723845367 | etot = -15.9718530533618 +625000 ekin = 2.87961505977186 | erot = 2.69115058956302 | epot = -21.2853791748084 | etot = -15.7146135254735 +626000 ekin = 2.56085845515984 | erot = 2.15799783992829 | epot = -21.2323395606428 | etot = -16.5134832655546 +627000 ekin = 2.30201253530379 | erot = 2.40176180823354 | epot = -21.2927035084693 | etot = -16.588929164932 +628000 ekin = 2.23995601774104 | erot = 2.75333333919435 | epot = -21.455314974678 | etot = -16.4620256177426 +629000 ekin = 2.20895388847365 | erot = 1.97037787876407 | epot = -21.610417234146 | etot = -17.4310854669083 +630000 ekin = 2.4871462707876 | erot = 2.14054709042105 | epot = -21.6281308139011 | etot = -17.0004374526924 +631000 ekin = 2.05037159551177 | erot = 1.78517593497042 | epot = -21.6331433102589 | etot = -17.7975957797767 +632000 ekin = 1.65441370416735 | erot = 3.2831042715311 | epot = -21.6994880970176 | etot = -16.7619701213191 +633000 ekin = 2.34659059561855 | erot = 2.34109216039932 | epot = -21.8312685537372 | etot = -17.1435857977194 +634000 ekin = 2.31567788282477 | erot = 2.4712780706122 | epot = -21.8809017639924 | etot = -17.0939458105554 +635000 ekin = 1.99067051245485 | erot = 3.35494889731601 | epot = -21.9106362902055 | etot = -16.5650168804346 +636000 ekin = 2.50153790134664 | erot = 2.48847992577269 | epot = -21.8747399591398 | etot = -16.8847221320205 +637000 ekin = 2.76558020651622 | erot = 2.80411296109397 | epot = -21.7869209746905 | etot = -16.2172278070803 +638000 ekin = 2.45491140440701 | erot = 2.8151558595933 | epot = -21.8968446083607 | etot = -16.6267773443604 +639000 ekin = 1.89223426878329 | erot = 2.13319240780509 | epot = -21.9315821506475 | etot = -17.9061554740591 +640000 ekin = 2.12172894611398 | erot = 3.32302900673023 | epot = -21.8803218106497 | etot = -16.4355638578054 +641000 ekin = 2.09554513091345 | erot = 2.23099232244472 | epot = -21.9198354154709 | etot = -17.5932979621127 +642000 ekin = 2.28694261481673 | erot = 2.67379901999301 | epot = -21.9718627423438 | etot = -17.011121107534 +643000 ekin = 2.744472839192 | erot = 2.20403800092058 | epot = -21.9230235464268 | etot = -16.9745127063142 +644000 ekin = 2.87907701459995 | erot = 3.40687801628668 | epot = -21.9412616302816 | etot = -15.655306599395 +645000 ekin = 2.38281186883666 | erot = 2.10846097996387 | epot = -21.8300876925357 | etot = -17.3388148437352 +646000 ekin = 2.68568907435101 | erot = 1.80851531070158 | epot = -21.6847618262214 | etot = -17.1905574411688 +647000 ekin = 2.47722877856152 | erot = 2.03923301171106 | epot = -21.5874044483889 | etot = -17.0709426581163 +648000 ekin = 2.25562229204822 | erot = 1.67565814597326 | epot = -21.6993239289701 | etot = -17.7680434909486 +649000 ekin = 2.58610844989063 | erot = 1.77373064510098 | epot = -21.8575240187191 | etot = -17.4976849237275 +650000 ekin = 2.66588270497851 | erot = 2.18108360585018 | epot = -21.9508135981932 | etot = -17.1038472873645 +651000 ekin = 2.11913643076637 | erot = 3.26412345241467 | epot = -22.0193654333906 | etot = -16.6361055502095 +652000 ekin = 2.32941174826482 | erot = 2.30873319569133 | epot = -22.0419984408252 | etot = -17.4038534968691 +653000 ekin = 2.0648428652661 | erot = 2.14823788524201 | epot = -22.0572931422935 | etot = -17.8442123917854 +654000 ekin = 2.29862160782433 | erot = 1.85805598161352 | epot = -22.0910689230265 | etot = -17.9343913335886 +655000 ekin = 2.10941796901071 | erot = 1.77798843556509 | epot = -22.0694006428864 | etot = -18.1819942383106 +656000 ekin = 2.47625408636497 | erot = 2.33538026369006 | epot = -22.0466976130346 | etot = -17.2350632629796 +657000 ekin = 2.50533498663532 | erot = 2.85849882524471 | epot = -22.0769458799067 | etot = -16.7131120680267 +658000 ekin = 2.50225541618483 | erot = 2.85625932114156 | epot = -22.0511557631718 | etot = -16.6926410258454 +659000 ekin = 3.39371926051805 | erot = 2.76525782770508 | epot = -21.9060640783663 | etot = -15.7470869901432 +660000 ekin = 2.71591740302079 | erot = 2.00360570980063 | epot = -21.7628277690744 | etot = -17.043304656253 +661000 ekin = 2.22252752899417 | erot = 2.53760290280427 | epot = -21.6292254759783 | etot = -16.8690950441799 +662000 ekin = 2.05296914064405 | erot = 2.55185124215154 | epot = -21.5811922241459 | etot = -16.9763718413503 +663000 ekin = 2.25677932682754 | erot = 2.31580178345621 | epot = -21.5535923948076 | etot = -16.9810112845238 +664000 ekin = 2.34856452305364 | erot = 1.86775188552653 | epot = -21.4530740440284 | etot = -17.2367576354483 +665000 ekin = 2.63111504026501 | erot = 2.28726928484771 | epot = -21.3846024000308 | etot = -16.4662180749181 +666000 ekin = 1.64075072082918 | erot = 2.31336726697097 | epot = -21.2830441766066 | etot = -17.3289261888065 +667000 ekin = 1.67151341437157 | erot = 2.82297479485494 | epot = -21.1978062440647 | etot = -16.7033180348382 +668000 ekin = 2.49938009250085 | erot = 3.28711483409768 | epot = -21.0664148636443 | etot = -15.2799199370457 +669000 ekin = 1.62232962120344 | erot = 2.64367899162068 | epot = -20.9834308093409 | etot = -16.7174221965168 +670000 ekin = 2.22815723319758 | erot = 2.60319748550307 | epot = -20.9017148964281 | etot = -16.0703601777275 +671000 ekin = 2.27399198808932 | erot = 2.15907350601013 | epot = -20.8548869535533 | etot = -16.4218214594538 +672000 ekin = 1.96813107327782 | erot = 1.65324359657507 | epot = -20.772525080039 | etot = -17.1511504101861 +673000 ekin = 1.89901466802435 | erot = 2.07212800226185 | epot = -20.7410076393374 | etot = -16.7698649690512 +674000 ekin = 2.08208137777485 | erot = 2.16201236525253 | epot = -20.7653673426948 | etot = -16.5212735996674 +675000 ekin = 2.0453276771275 | erot = 2.48425879615287 | epot = -20.7843939429191 | etot = -16.2548074696387 +676000 ekin = 2.45143986767107 | erot = 2.78633106178593 | epot = -20.8123774066529 | etot = -15.5746064771959 +677000 ekin = 2.19157287399382 | erot = 2.62633282573085 | epot = -20.8265856172367 | etot = -16.008679917512 +678000 ekin = 2.13997346968594 | erot = 2.79122127613926 | epot = -20.7113565112497 | etot = -15.7801617654245 +679000 ekin = 2.16938962390632 | erot = 2.17589740910314 | epot = -20.6051510781816 | etot = -16.2598640451722 +680000 ekin = 2.08639324470195 | erot = 2.68206939589547 | epot = -20.6273390457908 | etot = -15.8588764051934 +681000 ekin = 2.17629732810903 | erot = 1.82420607644455 | epot = -20.7142689529019 | etot = -16.7137655483484 +682000 ekin = 3.02912978468384 | erot = 2.39650400849398 | epot = -20.6940095597209 | etot = -15.268375766543 +683000 ekin = 2.84669773609778 | erot = 2.0986204490286 | epot = -20.7021074415215 | etot = -15.7567892563951 +684000 ekin = 1.96664671503579 | erot = 2.99517270495454 | epot = -20.7465124798198 | etot = -15.7846930598294 +685000 ekin = 1.50234716171427 | erot = 2.04490190725428 | epot = -20.7574586814665 | etot = -17.2102096124979 +686000 ekin = 2.2983326300428 | erot = 2.55614840511419 | epot = -20.7458450763069 | etot = -15.8913640411499 +687000 ekin = 1.8557723170762 | erot = 2.84941631673454 | epot = -20.6738522345032 | etot = -15.9686636006925 +688000 ekin = 2.56405256659889 | erot = 2.23115057372413 | epot = -20.6302627184135 | etot = -15.8350595780904 +689000 ekin = 2.75063212318972 | erot = 2.68162291280505 | epot = -20.7838487483938 | etot = -15.351593712399 +690000 ekin = 2.6815028132868 | erot = 2.52132555802218 | epot = -21.0487980543157 | etot = -15.8459696830068 +691000 ekin = 2.29143802116346 | erot = 2.52222072052105 | epot = -21.2158695525349 | etot = -16.4022108108504 +692000 ekin = 2.4246270425625 | erot = 3.24973814883517 | epot = -21.2444446764855 | etot = -15.5700794850878 +693000 ekin = 2.38038731016142 | erot = 2.9968191678008 | epot = -21.3131544661847 | etot = -15.9359479882225 +694000 ekin = 2.69963794803277 | erot = 2.53306749808314 | epot = -21.5028226467206 | etot = -16.2701172006047 +695000 ekin = 2.49329729781653 | erot = 1.18245567143116 | epot = -21.6798414810252 | etot = -18.0040885117775 +696000 ekin = 1.86320369897189 | erot = 1.46627983716862 | epot = -21.665818352319 | etot = -18.3363348161785 +697000 ekin = 2.40483641810464 | erot = 2.10687269227545 | epot = -21.7015701067683 | etot = -17.1898609963882 +698000 ekin = 2.32104204819312 | erot = 1.91618970993301 | epot = -21.7674602711953 | etot = -17.5302285130692 +699000 ekin = 2.45122174410528 | erot = 2.56320773764919 | epot = -21.7532145628501 | etot = -16.7387850810956 +700000 ekin = 2.13478862711018 | erot = 2.28875108681682 | epot = -21.6619710583027 | etot = -17.2384313443757 +701000 ekin = 2.15430012038637 | erot = 2.18434613511233 | epot = -21.5402240218772 | etot = -17.2015777663785 +702000 ekin = 1.57710248759615 | erot = 1.99882868785594 | epot = -21.49627530475 | etot = -17.9203441292979 +703000 ekin = 2.08893022036769 | erot = 2.17530309960948 | epot = -21.5146124029064 | etot = -17.2503790829292 +704000 ekin = 2.82158558148019 | erot = 1.94529304578916 | epot = -21.5362273629372 | etot = -16.7693487356679 +705000 ekin = 2.80985515279542 | erot = 2.16764072993712 | epot = -21.4883886516798 | etot = -16.5108927689472 +706000 ekin = 1.97469093776246 | erot = 2.31446109128202 | epot = -21.4846235511326 | etot = -17.1954715220882 +707000 ekin = 1.90739234287698 | erot = 2.04402779053621 | epot = -21.5406324629157 | etot = -17.5892123295025 +708000 ekin = 2.48934210084869 | erot = 2.15886534084806 | epot = -21.5617376681341 | etot = -16.9135302264373 +709000 ekin = 2.88909793919243 | erot = 2.58134997867787 | epot = -21.6032655988125 | etot = -16.1328176809422 +710000 ekin = 2.18226376204308 | erot = 2.2781120102664 | epot = -21.5729606480227 | etot = -17.1125848757132 +711000 ekin = 2.31693491167058 | erot = 1.40165937970165 | epot = -21.59486559309 | etot = -17.8762713017178 +712000 ekin = 2.5598074081136 | erot = 2.27261456104693 | epot = -21.7093783142763 | etot = -16.8769563451158 +713000 ekin = 1.95731492543824 | erot = 2.3177907879475 | epot = -21.7925969744163 | etot = -17.5174912610306 +714000 ekin = 2.56349602857406 | erot = 2.10802762811156 | epot = -21.8549579399156 | etot = -17.18343428323 +715000 ekin = 2.42420336547985 | erot = 3.74011705339237 | epot = -21.8363873817813 | etot = -15.6720669629091 +716000 ekin = 2.83424908488974 | erot = 2.84906269643008 | epot = -21.7516725023646 | etot = -16.0683607210448 +717000 ekin = 3.449141155469 | erot = 3.20655139229296 | epot = -21.6556489626088 | etot = -14.9999564148469 +718000 ekin = 3.10544916005123 | erot = 3.94111109893272 | epot = -21.5509268479497 | etot = -14.5043665889657 +719000 ekin = 2.38560143578601 | erot = 2.95196851228004 | epot = -21.5368313311174 | etot = -16.1992613830513 +720000 ekin = 2.22547766761154 | erot = 3.14352355524054 | epot = -21.5280561989878 | etot = -16.1590549761357 +721000 ekin = 1.71648896607559 | erot = 2.23916158851569 | epot = -21.4544704731448 | etot = -17.4988199185535 +722000 ekin = 1.92969886536088 | erot = 2.81516182454304 | epot = -21.4789602411171 | etot = -16.7340995512131 +723000 ekin = 2.37878330622949 | erot = 2.55685717442619 | epot = -21.4258282544299 | etot = -16.4901877737742 +724000 ekin = 1.74694406742187 | erot = 2.45584755221003 | epot = -21.4005294054569 | etot = -17.197737785825 +725000 ekin = 2.29310276841874 | erot = 2.95220863719859 | epot = -21.4633620430606 | etot = -16.2180506374432 +726000 ekin = 1.63448654082141 | erot = 2.30654545762654 | epot = -21.5038765351965 | etot = -17.5628445367485 +727000 ekin = 2.46595168496949 | erot = 3.19849750353943 | epot = -21.5266836250346 | etot = -15.8622344365256 +728000 ekin = 2.21687538357189 | erot = 2.165919089739 | epot = -21.513377733993 | etot = -17.1305832606821 +729000 ekin = 1.89362806269803 | erot = 1.6657813694817 | epot = -21.5533880281027 | etot = -17.993978595923 +730000 ekin = 1.78199630529827 | erot = 2.15399263718836 | epot = -21.5485428072817 | etot = -17.6125538647951 +731000 ekin = 2.16845146601146 | erot = 2.96876326415235 | epot = -21.4849197438583 | etot = -16.3477050136945 +732000 ekin = 2.41098004969989 | erot = 2.27162025823661 | epot = -21.3730972185635 | etot = -16.690496910627 +733000 ekin = 3.04997179731017 | erot = 2.57297105879857 | epot = -21.4193189845269 | etot = -15.7963761284182 +734000 ekin = 2.36878310719472 | erot = 2.04459379545547 | epot = -21.4834058303776 | etot = -17.0700289277274 +735000 ekin = 2.13407288267268 | erot = 1.55092026474352 | epot = -21.5368505426165 | etot = -17.8518573952003 +736000 ekin = 2.1362063540729 | erot = 3.45790946645046 | epot = -21.6430634912022 | etot = -16.0489476706788 +737000 ekin = 1.73554233533154 | erot = 3.58779507650378 | epot = -21.6702622900886 | etot = -16.3469248782532 +738000 ekin = 2.01164487816147 | erot = 2.50514634893196 | epot = -21.6986247134705 | etot = -17.1818334863771 +739000 ekin = 1.85074759845217 | erot = 2.19370944227887 | epot = -21.7133968547419 | etot = -17.6689398140108 +740000 ekin = 2.84699687053757 | erot = 2.7912333503138 | epot = -21.7387373822546 | etot = -16.1005071614032 +741000 ekin = 2.47259234369835 | erot = 2.90849116827955 | epot = -21.7966678254519 | etot = -16.415584313474 +742000 ekin = 2.74165618770735 | erot = 3.26593517824215 | epot = -21.9343343201998 | etot = -15.9267429542503 +743000 ekin = 2.23285850131327 | erot = 3.20738521933767 | epot = -22.0692807008484 | etot = -16.6290369801974 +744000 ekin = 2.0089223878876 | erot = 3.79240058007591 | epot = -22.1503347602461 | etot = -16.3490117922826 +745000 ekin = 3.13933421257374 | erot = 2.32790266093992 | epot = -22.1471844512455 | etot = -16.6799475777318 +746000 ekin = 2.96008666942407 | erot = 2.64881993709762 | epot = -22.122986971371 | etot = -16.5140803648493 +747000 ekin = 2.31606158946103 | erot = 2.05363821834659 | epot = -22.1269013575191 | etot = -17.7572015497115 +748000 ekin = 2.36202846469555 | erot = 2.41533863458708 | epot = -22.1607507396176 | etot = -17.3833836403349 +749000 ekin = 2.07010000324332 | erot = 2.77477767451978 | epot = -22.1615532796329 | etot = -17.3166756018698 +750000 ekin = 1.65856288792329 | erot = 2.38394476194078 | epot = -22.2376789275399 | etot = -18.1951712776758 +751000 ekin = 1.79369238822413 | erot = 2.82711279056287 | epot = -22.3399930058064 | etot = -17.7191878270194 +752000 ekin = 1.3565337369664 | erot = 1.46027272724399 | epot = -22.4259407567778 | etot = -19.6091342925674 +753000 ekin = 1.88677173003379 | erot = 2.44011815977781 | epot = -22.3759237785306 | etot = -18.049033888719 +754000 ekin = 1.74757468714757 | erot = 2.73579703445366 | epot = -22.2777874333258 | etot = -17.7944157117246 +755000 ekin = 2.39540881497791 | erot = 2.40997626783999 | epot = -22.1989471718282 | etot = -17.3935620890103 +756000 ekin = 1.8374249552549 | erot = 2.7898384136326 | epot = -22.1256041210015 | etot = -17.498340752114 +757000 ekin = 1.97252620256626 | erot = 2.57811195064152 | epot = -22.0524369346386 | etot = -17.5017987814308 +758000 ekin = 1.18943353600229 | erot = 2.72305618385831 | epot = -21.9808261825123 | etot = -18.0683364626517 +759000 ekin = 2.16138393466163 | erot = 1.3977782924933 | epot = -21.9922114478071 | etot = -18.4330492206522 +760000 ekin = 2.57272139862155 | erot = 2.33385746622741 | epot = -22.0280808566088 | etot = -17.1215019917599 +761000 ekin = 2.08641160599719 | erot = 2.24969428592799 | epot = -22.1058253802024 | etot = -17.7697194882772 +762000 ekin = 2.1361825080532 | erot = 1.66094626659748 | epot = -22.1311549030111 | etot = -18.3340261283604 +763000 ekin = 2.43010472752659 | erot = 3.36039539289095 | epot = -22.2016765636182 | etot = -16.4111764432007 +764000 ekin = 2.84811842220375 | erot = 2.79168514035599 | epot = -22.2088162305687 | etot = -16.569012668009 +765000 ekin = 1.81453694547676 | erot = 2.77469277969824 | epot = -22.1144835078989 | etot = -17.5252537827239 +766000 ekin = 2.64878768483921 | erot = 2.31374812658081 | epot = -21.9875154152781 | etot = -17.0249796038581 +767000 ekin = 2.58989188969789 | erot = 2.86706483154975 | epot = -21.9043548536665 | etot = -16.4473981324189 +768000 ekin = 1.86368721962895 | erot = 2.78532510291609 | epot = -21.9343474885242 | etot = -17.2853351659791 +769000 ekin = 2.40214820980699 | erot = 2.31347943810898 | epot = -22.0333978303343 | etot = -17.3177701824184 +770000 ekin = 2.49202416232453 | erot = 3.23110904096713 | epot = -22.1402797305012 | etot = -16.4171465272095 +771000 ekin = 2.33292298096755 | erot = 2.27796352597305 | epot = -22.17790877141 | etot = -17.5670222644694 +772000 ekin = 2.29055460354208 | erot = 2.99393464583806 | epot = -22.2735812923856 | etot = -16.9890920430054 +773000 ekin = 2.23134390761289 | erot = 1.82253948832535 | epot = -22.3356201893464 | etot = -18.2817367934081 +774000 ekin = 2.82484138078993 | erot = 2.21081663204023 | epot = -22.3299367088855 | etot = -17.2942786960554 +775000 ekin = 1.82366213720863 | erot = 1.87126548470211 | epot = -22.2720238956272 | etot = -18.5770962737165 +776000 ekin = 1.39176212331748 | erot = 3.16041697920643 | epot = -22.2452599321026 | etot = -17.6930808295787 +777000 ekin = 1.62656494455193 | erot = 2.80889498236168 | epot = -22.1606670215091 | etot = -17.7252070945955 +778000 ekin = 1.49453026929824 | erot = 2.24185784607895 | epot = -22.1729818621132 | etot = -18.436593746736 +779000 ekin = 1.88163725615419 | erot = 1.90711264831679 | epot = -22.2125328330488 | etot = -18.4237829285778 +780000 ekin = 1.70286422785891 | erot = 2.30497222936397 | epot = -22.2799394088718 | etot = -18.2721029516489 +781000 ekin = 2.12678565466725 | erot = 2.5607588088585 | epot = -22.3659184198104 | etot = -17.6783739562846 +782000 ekin = 2.6031276814174 | erot = 1.95727704696267 | epot = -22.2790730674379 | etot = -17.7186683390578 +783000 ekin = 2.1948400081794 | erot = 2.90035247320886 | epot = -22.2007535116304 | etot = -17.1055610302421 +784000 ekin = 2.84936415382249 | erot = 2.24073860376602 | epot = -22.2096265501644 | etot = -17.1195237925759 +785000 ekin = 3.14239456216427 | erot = 2.92883564065743 | epot = -22.250724619048 | etot = -16.1794944162263 +786000 ekin = 2.83302205045547 | erot = 3.44600351958776 | epot = -22.2930098599336 | etot = -16.0139842898904 +787000 ekin = 2.41036243622077 | erot = 3.01402072617264 | epot = -22.2336456938648 | etot = -16.8092625314714 +788000 ekin = 1.99496987344553 | erot = 2.0160805570118 | epot = -22.2004170890862 | etot = -18.1893666586289 +789000 ekin = 2.46197992481173 | erot = 2.27411334262936 | epot = -22.132074772345 | etot = -17.3959815049039 +790000 ekin = 3.57873057583599 | erot = 2.82417596997282 | epot = -22.0695018605637 | etot = -15.6665953147549 +791000 ekin = 3.12331080904155 | erot = 2.42394177795114 | epot = -22.080644982627 | etot = -16.5333923956343 +792000 ekin = 3.95364280137309 | erot = 1.97266999125562 | epot = -22.0153287445499 | etot = -16.0890159519212 +793000 ekin = 2.26819643622963 | erot = 2.58701659000735 | epot = -21.9215549471255 | etot = -17.0663419208885 +794000 ekin = 2.16067669778386 | erot = 2.44301139774416 | epot = -21.7616964244106 | etot = -17.1580083288826 +795000 ekin = 1.62512477760333 | erot = 2.41826409844339 | epot = -21.600959390557 | etot = -17.5575705145103 +796000 ekin = 2.18368115482543 | erot = 2.13083402580691 | epot = -21.4815591943755 | etot = -17.1670440137431 +797000 ekin = 1.81443490468363 | erot = 1.99530711788362 | epot = -21.473386092747 | etot = -17.6636440701797 +798000 ekin = 2.22066977376058 | erot = 2.5136217615585 | epot = -21.5005357102706 | etot = -16.7662441749516 +799000 ekin = 1.89003567281256 | erot = 2.87071760546339 | epot = -21.4707763423861 | etot = -16.7100230641101 +800000 ekin = 2.14249138302219 | erot = 2.35217342569423 | epot = -21.3794335794328 | etot = -16.8847687707164 +801000 ekin = 1.84325206062913 | erot = 1.65490182118709 | epot = -21.2215462073953 | etot = -17.7233923255791 +802000 ekin = 2.20306916659744 | erot = 2.22362280870385 | epot = -21.1078917551145 | etot = -16.6811997798132 +803000 ekin = 2.64756180889851 | erot = 1.90771195713019 | epot = -21.075516629541 | etot = -16.5202428635123 +804000 ekin = 2.34383808048561 | erot = 2.89135072882195 | epot = -21.017800229163 | etot = -15.7826114198554 +805000 ekin = 1.79807471993961 | erot = 2.71703055229461 | epot = -20.8858735264626 | etot = -16.3707682542284 +806000 ekin = 1.74933039138001 | erot = 2.08508375084938 | epot = -20.8501295844101 | etot = -17.0157154421807 +807000 ekin = 1.57086516216332 | erot = 1.70410734557162 | epot = -20.9085753440719 | etot = -17.633602836337 +808000 ekin = 2.08081471116263 | erot = 2.40350759554646 | epot = -20.984850158389 | etot = -16.50052785168 +809000 ekin = 2.61726856088296 | erot = 1.51240481195689 | epot = -20.9779384430211 | etot = -16.8482650701812 +810000 ekin = 3.07307660201955 | erot = 2.65446786899303 | epot = -20.8951461498987 | etot = -15.1676016788862 +811000 ekin = 3.02865521289707 | erot = 3.61705494723141 | epot = -20.938700013487 | etot = -14.2929898533586 +812000 ekin = 2.13828724317889 | erot = 2.79208705150833 | epot = -21.0253177933673 | etot = -16.0949434986801 +813000 ekin = 2.19066742087212 | erot = 3.16148861694095 | epot = -21.2162063121508 | etot = -15.8640502743377 +814000 ekin = 1.70799980950659 | erot = 2.98447609556824 | epot = -21.3083573707191 | etot = -16.6158814656443 +815000 ekin = 2.14655793408327 | erot = 2.27340066456812 | epot = -21.3095101360258 | etot = -16.8895515373744 +816000 ekin = 2.70387013105122 | erot = 1.53091743336716 | epot = -21.3380867226337 | etot = -17.1032991582153 +817000 ekin = 2.55772150346674 | erot = 2.58538498973779 | epot = -21.4687911304725 | etot = -16.325684637268 +818000 ekin = 2.27829227808576 | erot = 2.2610194627647 | epot = -21.51579990444 | etot = -16.9764881635896 +819000 ekin = 2.10478468907764 | erot = 3.02372442904099 | epot = -21.5288267165814 | etot = -16.4003175984628 +820000 ekin = 2.50616680560145 | erot = 2.71768974330904 | epot = -21.5031693602738 | etot = -16.2793128113633 +821000 ekin = 2.62605779655516 | erot = 2.5517168842266 | epot = -21.4782637845704 | etot = -16.3004891037887 +822000 ekin = 3.63911022661674 | erot = 2.20246809596405 | epot = -21.4682605531632 | etot = -15.6266822305824 +823000 ekin = 3.5890614966436 | erot = 2.73568419343317 | epot = -21.4644034772322 | etot = -15.1396577871554 +824000 ekin = 4.11258611216971 | erot = 3.29177083877816 | epot = -21.4054670493164 | etot = -14.0011100983685 +825000 ekin = 2.90574167985894 | erot = 3.46418314252362 | epot = -21.2428648794989 | etot = -14.8729400571163 +826000 ekin = 1.72166879396265 | erot = 1.97031409321974 | epot = -21.0465041377165 | etot = -17.3545212505341 +827000 ekin = 1.9124296633897 | erot = 2.55758046921178 | epot = -20.9198493255665 | etot = -16.449839192965 +828000 ekin = 2.38136751134629 | erot = 2.55567683032446 | epot = -20.8197900136475 | etot = -15.8827456719767 +829000 ekin = 2.24752095426969 | erot = 1.78485397592485 | epot = -20.7078548678742 | etot = -16.6754799376796 +830000 ekin = 2.52760515907096 | erot = 2.34151737044649 | epot = -20.587853056286 | etot = -15.7187305267686 +831000 ekin = 2.68303948249783 | erot = 2.12107955860996 | epot = -20.4986251845811 | etot = -15.6945061434733 +832000 ekin = 2.5995339697481 | erot = 2.01126070882922 | epot = -20.317042202606 | etot = -15.7062475240286 +833000 ekin = 2.41782691161325 | erot = 2.6104596916825 | epot = -20.2071689208773 | etot = -15.1788823175815 +834000 ekin = 2.81812459074308 | erot = 2.32580908472724 | epot = -20.1954682788161 | etot = -15.0515346033458 +835000 ekin = 2.76877914745308 | erot = 2.73409979010148 | epot = -20.2858954358872 | etot = -14.7830164983326 +836000 ekin = 2.56414357027351 | erot = 2.85425200452209 | epot = -20.4214942021634 | etot = -15.0030986273678 +837000 ekin = 1.77982670030629 | erot = 1.97011006317925 | epot = -20.4747752062613 | etot = -16.7248384427758 +838000 ekin = 1.9809448596471 | erot = 2.7884830818994 | epot = -20.4863255993134 | etot = -15.7168976577669 +839000 ekin = 1.99257457422062 | erot = 2.69848359788971 | epot = -20.4692625343629 | etot = -15.7782043622526 +840000 ekin = 1.695727430563 | erot = 2.96442093053147 | epot = -20.5469645302134 | etot = -15.886816169119 +841000 ekin = 2.78747714781483 | erot = 2.84618551296106 | epot = -20.6836589678232 | etot = -15.0499963070473 +842000 ekin = 2.5516108705537 | erot = 2.86967631676814 | epot = -20.7215472760611 | etot = -15.3002600887392 +843000 ekin = 2.00510252228194 | erot = 2.62122625910375 | epot = -20.7126385725957 | etot = -16.08630979121 +844000 ekin = 1.53691661689193 | erot = 1.93035645367874 | epot = -20.7513861721528 | etot = -17.2841131015821 +845000 ekin = 2.30558370867946 | erot = 2.31565535118112 | epot = -20.8631357757407 | etot = -16.2418967158802 +846000 ekin = 2.08834507240676 | erot = 2.32509193883626 | epot = -20.9437811774395 | etot = -16.5303441661965 +847000 ekin = 2.47860773767064 | erot = 2.63825359015714 | epot = -20.9035842025176 | etot = -15.7867228746898 +848000 ekin = 2.15941499449244 | erot = 1.46592084588015 | epot = -20.9421067829749 | etot = -17.3167709426023 +849000 ekin = 2.00792301359513 | erot = 2.48538196855797 | epot = -20.9573985285088 | etot = -16.4640935463557 +850000 ekin = 2.54511466975944 | erot = 2.66862013426066 | epot = -20.9501688277166 | etot = -15.7364340236965 +851000 ekin = 2.16918996810547 | erot = 2.93012028589825 | epot = -20.9578305522532 | etot = -15.8585202982494 +852000 ekin = 2.48734107685338 | erot = 2.46343406489934 | epot = -20.9874894800747 | etot = -16.0367143383219 +853000 ekin = 2.41308828583826 | erot = 2.97804263482415 | epot = -20.9325497268305 | etot = -15.5414188061681 +854000 ekin = 2.35481893706787 | erot = 2.85453301930642 | epot = -20.8448014229524 | etot = -15.6354494665781 +855000 ekin = 2.37449305766123 | erot = 2.06591921004024 | epot = -20.8766751569445 | etot = -16.4362628892431 +856000 ekin = 2.52589522695461 | erot = 2.75200317380097 | epot = -20.7810899349363 | etot = -15.5031915341808 +857000 ekin = 2.56479713152188 | erot = 3.03132159965742 | epot = -20.6741126728545 | etot = -15.0779939416752 +858000 ekin = 3.12600431259895 | erot = 2.14307227855762 | epot = -20.6236416669373 | etot = -15.3545650757807 +859000 ekin = 2.91606538598306 | erot = 2.23743055034025 | epot = -20.6462917973092 | etot = -15.4927958609859 +860000 ekin = 2.88632968266491 | erot = 1.51779320350218 | epot = -20.6690491266306 | etot = -16.2649262404636 +861000 ekin = 2.33646237335095 | erot = 2.84993579191977 | epot = -20.6662989350089 | etot = -15.4799007697382 +862000 ekin = 3.06142360843216 | erot = 1.86714994928413 | epot = -20.7124901286986 | etot = -15.7839165709823 +863000 ekin = 2.88328806598044 | erot = 1.77603258370269 | epot = -20.8185427296306 | etot = -16.1592220799475 +864000 ekin = 2.96121160100481 | erot = 2.65074453444238 | epot = -21.0023810054863 | etot = -15.3904248700391 +865000 ekin = 3.32435720931815 | erot = 2.24357551683278 | epot = -21.1325456190927 | etot = -15.5646128929418 +866000 ekin = 2.85046827088543 | erot = 3.16864534840895 | epot = -21.2188104480758 | etot = -15.1996968287815 +867000 ekin = 2.74121981057393 | erot = 3.09690590629766 | epot = -21.2063169983776 | etot = -15.368191281506 +868000 ekin = 2.19317218320696 | erot = 2.23855212764239 | epot = -21.1598851105383 | etot = -16.728160799689 +869000 ekin = 2.92776187579401 | erot = 2.49696120772198 | epot = -21.1055152241549 | etot = -15.6807921406389 +870000 ekin = 2.48025968092564 | erot = 2.11893759578989 | epot = -21.0847323271701 | etot = -16.4855350504546 +871000 ekin = 2.1845388948614 | erot = 2.3744484320603 | epot = -20.9752554539106 | etot = -16.4162681269889 +872000 ekin = 1.52991727300488 | erot = 2.08936497511662 | epot = -20.9296773909044 | etot = -17.3103951427829 +873000 ekin = 1.39436098333864 | erot = 2.29076078630038 | epot = -20.9970902403712 | etot = -17.3119684707321 +874000 ekin = 1.40847516007258 | erot = 2.77014925513763 | epot = -21.1567852435976 | etot = -16.9781608283874 +875000 ekin = 1.18430169865448 | erot = 2.73096315540972 | epot = -21.2931389111423 | etot = -17.377874057078 +876000 ekin = 1.83112091845917 | erot = 2.99592495330209 | epot = -21.3275375070725 | etot = -16.5004916353113 +877000 ekin = 2.38101871692681 | erot = 2.03701942732192 | epot = -21.413314709608 | etot = -16.9952765653592 +878000 ekin = 2.13057677670605 | erot = 1.75664755774656 | epot = -21.4109592588752 | etot = -17.5237349244226 +879000 ekin = 2.23974599078717 | erot = 2.71277945678049 | epot = -21.3991125430578 | etot = -16.4465870954902 +880000 ekin = 2.68276925988414 | erot = 2.78419511289156 | epot = -21.4451599851349 | etot = -15.9781956123593 +881000 ekin = 2.86954422987714 | erot = 2.35934309050243 | epot = -21.4304898157632 | etot = -16.2016024953836 +882000 ekin = 2.33322673498713 | erot = 2.17176089427924 | epot = -21.3686767563163 | etot = -16.8636891270499 +883000 ekin = 2.36505939156363 | erot = 1.97542469807282 | epot = -21.1740561038168 | etot = -16.8335720141804 +884000 ekin = 2.53970453736975 | erot = 2.25146966956772 | epot = -21.0784914585951 | etot = -16.2873172516576 +885000 ekin = 2.86113216999841 | erot = 2.27428598539185 | epot = -21.0769714000078 | etot = -15.9415532446176 +886000 ekin = 3.16926259480325 | erot = 1.7479502049347 | epot = -21.1261039292057 | etot = -16.2088911294677 +887000 ekin = 2.66032303732719 | erot = 2.49430923572929 | epot = -21.1888853902954 | etot = -16.0342531172389 +888000 ekin = 2.14251397925541 | erot = 2.83067746317048 | epot = -21.2727723297671 | etot = -16.2995808873412 +889000 ekin = 2.13717501491483 | erot = 2.20010872789046 | epot = -21.1879846015514 | etot = -16.8507008587461 +890000 ekin = 1.76445604927834 | erot = 2.97270674684479 | epot = -21.249043049208 | etot = -16.5118802530849 +891000 ekin = 1.64410761916635 | erot = 2.28011654490668 | epot = -21.3725568550826 | etot = -17.4483326910096 +892000 ekin = 1.9736849956493 | erot = 2.35977031841883 | epot = -21.5165660475445 | etot = -17.1831107334764 +893000 ekin = 1.78063715284303 | erot = 1.84016145583949 | epot = -21.5929324441233 | etot = -17.9721338354408 +894000 ekin = 2.80890536765195 | erot = 2.8033716212873 | epot = -21.68691302035 | etot = -16.0746360314107 +895000 ekin = 2.03615797288147 | erot = 2.73640459758099 | epot = -21.7733873211515 | etot = -17.000824750689 +896000 ekin = 1.66692759050852 | erot = 2.55822798781453 | epot = -21.9049846669574 | etot = -17.6798290886343 +897000 ekin = 1.79224531734011 | erot = 2.35948275762719 | epot = -22.0434422253312 | etot = -17.8917141503639 +898000 ekin = 1.83919553961872 | erot = 2.41642222286753 | epot = -22.0758336371865 | etot = -17.8202158747002 +899000 ekin = 1.6636071320686 | erot = 3.06317427040907 | epot = -22.0015388871688 | etot = -17.2747574846912 +900000 ekin = 2.15282039168693 | erot = 2.62540512899952 | epot = -21.9732889613479 | etot = -17.1950634406614 +901000 ekin = 2.43388685834711 | erot = 2.69648861895498 | epot = -22.0420272097224 | etot = -16.9116517324203 +902000 ekin = 2.58083086140289 | erot = 2.40599679938446 | epot = -22.0470185105966 | etot = -17.0601908498092 +903000 ekin = 2.38921046669397 | erot = 2.40351321660547 | epot = -22.0515567722576 | etot = -17.2588330889581 +904000 ekin = 1.99826824339051 | erot = 3.15684651679006 | epot = -22.0749158572968 | etot = -16.9198010971163 +905000 ekin = 2.28113475313044 | erot = 2.2074638316632 | epot = -22.0890181666858 | etot = -17.6004195818921 +906000 ekin = 2.49879330353343 | erot = 1.671102945257 | epot = -22.0615337836095 | etot = -17.8916375348191 +907000 ekin = 2.34107735293828 | erot = 2.16848534916945 | epot = -21.914392426319 | etot = -17.4048297242112 +908000 ekin = 2.83000120831929 | erot = 2.3920412129948 | epot = -21.9351986192177 | etot = -16.7131561979036 +909000 ekin = 3.13472288974739 | erot = 2.07022420849154 | epot = -22.0395372123877 | etot = -16.8345901141488 +910000 ekin = 2.91535724615619 | erot = 3.54296427198744 | epot = -22.17289784711 | etot = -15.7145763289663 +911000 ekin = 1.86266697685629 | erot = 2.75432454240692 | epot = -22.2277400981541 | etot = -17.6107485788909 +912000 ekin = 2.64271590958795 | erot = 1.86909048050939 | epot = -22.2775010562684 | etot = -17.7656946661711 +913000 ekin = 2.45835510175704 | erot = 2.03340616362699 | epot = -22.4008109136254 | etot = -17.9090496482413 +914000 ekin = 2.0168446739852 | erot = 3.01916202272043 | epot = -22.5013367548475 | etot = -17.4653300581419 +915000 ekin = 2.73687318093231 | erot = 2.14033624631652 | epot = -22.5028600755747 | etot = -17.6256506483259 +916000 ekin = 2.38979306224022 | erot = 3.26197451659129 | epot = -22.5263162174438 | etot = -16.8745486386123 +917000 ekin = 2.2132313431686 | erot = 2.24407516775212 | epot = -22.5139668518706 | etot = -18.0566603409499 +918000 ekin = 2.11835073964575 | erot = 2.05693480392619 | epot = -22.4455228128791 | etot = -18.2702372693072 +919000 ekin = 2.66229415880118 | erot = 2.41897705108102 | epot = -22.4796981911192 | etot = -17.398426981237 +920000 ekin = 3.26579644340034 | erot = 2.75572713099831 | epot = -22.5844984666348 | etot = -16.5629748922361 +921000 ekin = 2.7209745531417 | erot = 1.96979925725472 | epot = -22.6385112107694 | etot = -17.9477374003729 +922000 ekin = 1.43413709665673 | erot = 1.52452785259238 | epot = -22.6908688613181 | etot = -19.732203912069 +923000 ekin = 1.67612014861287 | erot = 1.86533200287241 | epot = -22.7504417888943 | etot = -19.208989637409 +924000 ekin = 2.14999846366944 | erot = 1.53353223685726 | epot = -22.7219152384023 | etot = -19.0383845378756 +925000 ekin = 2.27775999892995 | erot = 1.35579588948189 | epot = -22.6313109881577 | etot = -18.9977550997459 +926000 ekin = 2.00325654671082 | erot = 2.07129795862533 | epot = -22.58060449698 | etot = -18.5060499916438 +927000 ekin = 2.51568207758562 | erot = 1.987163454037 | epot = -22.6950313207983 | etot = -18.1921857891757 +928000 ekin = 2.57430073568282 | erot = 2.51446833506414 | epot = -22.8476882631099 | etot = -17.758919192363 +929000 ekin = 2.65883432741931 | erot = 1.82970870115209 | epot = -22.8881462617914 | etot = -18.39960323322 +930000 ekin = 2.41679914385681 | erot = 2.00959752598338 | epot = -22.9005208742364 | etot = -18.4741242043962 +931000 ekin = 3.01841254462055 | erot = 2.11105138843169 | epot = -22.85760539327 | etot = -17.7281414602178 +932000 ekin = 2.34886657046774 | erot = 1.87108210439136 | epot = -22.8977129515892 | etot = -18.6777642767301 +933000 ekin = 2.16783340111898 | erot = 2.83769256871394 | epot = -22.9046776672478 | etot = -17.8991516974149 +934000 ekin = 2.17397600879036 | erot = 2.11893010896207 | epot = -22.9246315138634 | etot = -18.6317253961109 +935000 ekin = 2.35368321763723 | erot = 2.22721731703674 | epot = -22.9148844830612 | etot = -18.3339839483873 +936000 ekin = 2.29404484064883 | erot = 2.52125059394418 | epot = -23.022569346399 | etot = -18.207273911806 +937000 ekin = 2.32419482855967 | erot = 2.82559362345603 | epot = -23.1106534424293 | etot = -17.9608649904136 +938000 ekin = 2.46214257103075 | erot = 1.99597995904795 | epot = -23.1662772746363 | etot = -18.7081547445576 +939000 ekin = 2.9950708934893 | erot = 2.11187711132299 | epot = -23.1593663275129 | etot = -18.0524183227006 +940000 ekin = 3.76806392301913 | erot = 2.67914085708954 | epot = -23.0990741275282 | etot = -16.6518693474195 +941000 ekin = 3.15122194022389 | erot = 2.26598106832925 | epot = -23.0009732777347 | etot = -17.5837702691815 +942000 ekin = 3.50290237899686 | erot = 1.88389191282622 | epot = -22.9638174755667 | etot = -17.5770231837436 +943000 ekin = 3.81981007949588 | erot = 2.71306651628128 | epot = -22.9368745682733 | etot = -16.4039979724962 +944000 ekin = 2.68269000609243 | erot = 2.75597297355549 | epot = -22.9154634627924 | etot = -17.4768004831445 +945000 ekin = 2.5590549123222 | erot = 2.02762890141183 | epot = -22.8197752815545 | etot = -18.2330914678205 +946000 ekin = 2.47577141445405 | erot = 1.66876676951813 | epot = -22.6553996443486 | etot = -18.5108614603764 +947000 ekin = 2.41888872017238 | erot = 1.99290495105536 | epot = -22.5511355353761 | etot = -18.1393418641484 +948000 ekin = 3.55059459316711 | erot = 2.5777258708839 | epot = -22.4076841605954 | etot = -16.2793636965444 +949000 ekin = 2.98580100349108 | erot = 2.44218887595664 | epot = -22.1946740482762 | etot = -16.7666841688284 +950000 ekin = 1.821092375385 | erot = 3.05085494375851 | epot = -22.0411048551924 | etot = -17.1691575360489 +951000 ekin = 2.20017865970828 | erot = 2.37993346919584 | epot = -22.0148953004748 | etot = -17.4347831715707 +952000 ekin = 2.14109063574403 | erot = 1.67049478035644 | epot = -21.9849308950116 | etot = -18.1733454789111 +953000 ekin = 2.29825441833299 | erot = 1.97339930829895 | epot = -21.9506588951235 | etot = -17.6790051684915 +954000 ekin = 1.48812561465813 | erot = 3.35693562507496 | epot = -21.8785232616716 | etot = -17.0334620219385 +955000 ekin = 1.87464515912864 | erot = 2.65909319571748 | epot = -21.7892398748208 | etot = -17.2555015199747 +956000 ekin = 1.69455812204129 | erot = 2.15407102211541 | epot = -21.7240315558968 | etot = -17.8754024117401 +957000 ekin = 1.75583683783662 | erot = 1.6388872433372 | epot = -21.6978461721406 | etot = -18.3031220909668 +958000 ekin = 1.59915972681971 | erot = 2.20119347000054 | epot = -21.6996739320855 | etot = -17.8993207352653 +959000 ekin = 2.58508771526968 | erot = 2.48988894190743 | epot = -21.7128779048797 | etot = -16.6379012477026 +960000 ekin = 2.540004730569 | erot = 2.05993270952562 | epot = -21.7110863197264 | etot = -17.1111488796318 +961000 ekin = 2.28366644951083 | erot = 2.18351789869055 | epot = -21.713158341698 | etot = -17.2459739934967 +962000 ekin = 1.65566986683003 | erot = 3.51395446298371 | epot = -21.7309544663205 | etot = -16.5613301365068 +963000 ekin = 1.99640145079979 | erot = 1.50119578271615 | epot = -21.6827600497459 | etot = -18.1851628162299 +964000 ekin = 2.18656047252606 | erot = 2.27602589879665 | epot = -21.619418671686 | etot = -17.1568323003632 +965000 ekin = 2.1268740717332 | erot = 2.31151575363264 | epot = -21.6000680375134 | etot = -17.1616782121475 +966000 ekin = 3.18082053219097 | erot = 3.42475965115333 | epot = -21.6366484152857 | etot = -15.0310682319414 +967000 ekin = 3.07307267752021 | erot = 2.17494665586724 | epot = -21.5935818966499 | etot = -16.3455625632625 +968000 ekin = 2.08693319857779 | erot = 2.13995709056182 | epot = -21.5217214507964 | etot = -17.2948311616568 +969000 ekin = 2.26980017693321 | erot = 2.21816244485338 | epot = -21.459599392786 | etot = -16.9716367709994 +970000 ekin = 2.49153424363058 | erot = 2.62081062789337 | epot = -21.40624254365 | etot = -16.2938976721261 +971000 ekin = 2.49736294038618 | erot = 2.64542889712536 | epot = -21.3698430243897 | etot = -16.2270511868781 +972000 ekin = 3.20661406309987 | erot = 2.47006567711245 | epot = -21.3129147000401 | etot = -15.6362349598278 +973000 ekin = 3.35896769012794 | erot = 2.62914966754124 | epot = -21.2417754090084 | etot = -15.2536580513392 +974000 ekin = 2.71022162422346 | erot = 2.13950356822279 | epot = -21.1388622732984 | etot = -16.2891370808522 +975000 ekin = 1.81145289576367 | erot = 2.10207160993305 | epot = -21.048316338461 | etot = -17.1347918327643 +976000 ekin = 2.36964932252015 | erot = 1.38498778652618 | epot = -20.9787405486735 | etot = -17.2241034396272 +977000 ekin = 2.83743084482057 | erot = 3.02979079274331 | epot = -21.085451075555 | etot = -15.2182294379911 +978000 ekin = 3.14246219320392 | erot = 3.02811722693053 | epot = -21.1396703506934 | etot = -14.969090930559 +979000 ekin = 3.63780420393836 | erot = 2.4709378582899 | epot = -21.0340146720458 | etot = -14.9252726098175 +980000 ekin = 3.4264538226183 | erot = 3.24172784300214 | epot = -20.9599326810307 | etot = -14.2917510154103 +981000 ekin = 2.92833128833528 | erot = 2.44513741300221 | epot = -20.9990853641094 | etot = -15.6256166627719 +982000 ekin = 2.04564757644964 | erot = 2.21309407620317 | epot = -21.0169476544784 | etot = -16.7582060018256 +983000 ekin = 2.56027499325037 | erot = 1.98413314848097 | epot = -21.0051531932236 | etot = -16.4607450514922 +984000 ekin = 2.31412219695426 | erot = 2.58580887186898 | epot = -21.052483194614 | etot = -16.1525521257907 +985000 ekin = 2.31684810453689 | erot = 2.99962688680855 | epot = -21.126448512153 | etot = -15.8099735208075 +986000 ekin = 2.05087446711593 | erot = 2.15350712572991 | epot = -21.2175956679764 | etot = -17.0132140751306 +987000 ekin = 2.41884444903816 | erot = 1.58397554578725 | epot = -21.1898165062925 | etot = -17.1869965114671 +988000 ekin = 2.75120862227721 | erot = 2.70488585059706 | epot = -21.0891793464809 | etot = -15.6330848736066 +989000 ekin = 2.29399073499349 | erot = 2.85653684714667 | epot = -21.0165729755105 | etot = -15.8660453933703 +990000 ekin = 2.23407391829561 | erot = 2.58986750499253 | epot = -20.9399219780894 | etot = -16.1159805548012 +991000 ekin = 2.2015103509351 | erot = 2.5342789733714 | epot = -20.8272027181399 | etot = -16.0914133938334 +992000 ekin = 1.73506355750681 | erot = 2.49729588452318 | epot = -20.8968748041567 | etot = -16.6645153621267 +993000 ekin = 1.38873426581537 | erot = 1.9682630505033 | epot = -20.9926737588933 | etot = -17.6356764425747 +994000 ekin = 1.48976906105183 | erot = 2.95631655181474 | epot = -21.0595774450851 | etot = -16.6134918322185 +995000 ekin = 2.31357533477074 | erot = 1.67477965585528 | epot = -21.1250456439671 | etot = -17.1366906533411 +996000 ekin = 2.89740155011607 | erot = 2.85049856858161 | epot = -21.0862990854291 | etot = -15.3383989667315 +997000 ekin = 3.12971523768954 | erot = 2.1499509854011 | epot = -21.0771189403087 | etot = -15.7974527172181 +998000 ekin = 2.21576875556996 | erot = 3.03006905150276 | epot = -20.9969954660947 | etot = -15.751157659022 +999000 ekin = 2.60947248329622 | erot = 1.73825748506686 | epot = -20.9115307542595 | etot = -16.5638007858964 +1000000 ekin = 2.32273923275077 | erot = 2.87793771079159 | epot = -20.9050993315882 | etot = -15.7044223880458 + 1000000 0.10323285 -1.3567017 0.050132958 -1.1613975 0.00013807094 +Loop time of 30.2805 on 4 procs for 1000000 steps with 16 atoms + +Performance: 28533.226 tau/day, 33024.567 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.57156 | 10.489 | 19.648 | 266.3 | 34.64 +Bond | 0.087018 | 0.38344 | 0.65455 | 40.7 | 1.27 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.5429 | 2.6691 | 2.7875 | 5.4 | 8.81 +Output | 1.5e-05 | 2.425e-05 | 2.8e-05 | 0.0 | 0.00 +Modify | 0.2134 | 2.6942 | 5.1397 | 131.4 | 8.90 +Other | | 14.05 | | | 46.38 + +Nlocal: 4.0 ave 8.0 max 0.0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 11.0 ave 14.0 max 8.0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 35.5 ave 69.0 max 0.0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 142 +Ave neighs/atom = 8.875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:30 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 index 0f7fd1c0db..6ae8df4ff2 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 @@ -27,6 +27,7 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 # oxDNA2 pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -49,6 +50,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.07Aug19.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.30Jun20.duplex1.g++.1 similarity index 98% rename from examples/USER/cgdna/examples/oxDNA2/duplex1/log.07Aug19.duplex1.g++.1 rename to examples/USER/cgdna/examples/oxDNA2/duplex1/log.30Jun20.duplex1.g++.1 index 5a8d156ec4..25cbf1e8a3 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.07Aug19.duplex1.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.30Jun20.duplex1.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 @@ -13,6 +13,7 @@ newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -35,8 +36,8 @@ read_data data.duplex1 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 0.000116 secs - read_data CPU = 0.002026 secs + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds set atom * mass 3.1575 10 settings made for mass @@ -47,6 +48,12 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 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 @@ -71,6 +78,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -101,9 +109,9 @@ run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 + master list distance cutoff = 2.6274048 + ghost atom cutoff = 2.6274048 + binsize = 1.3137024, bins = 31 31 31 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off @@ -135,7 +143,9 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 3.024 | 3.024 | 3.024 Mbytes +WARNING: Communication cutoff adjusted to 2.627404783947349 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -14.6175140343334 | etot = -14.6175140343334 +Per MPI rank memory allocation (min/avg/max) = 8.021 | 8.021 | 8.021 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4712768 0.009525411 -1.4617514 4.663076e-06 1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342 @@ -1139,34 +1149,34 @@ Step Temp E_pair E_mol TotEng Press 999000 ekin = 0.190992053959174 | erot = 0.320462575795008 | epot = -15.1289686644104 | etot = -14.6175140346562 1000000 ekin = 0.179708146665509 | erot = 0.311553394429298 | epot = -15.1087755756885 | etot = -14.6175140345937 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -3.7544839e-05 -Loop time of 18.4193 on 1 procs for 1000000 steps with 10 atoms +Loop time of 17.0535 on 1 procs for 1000000 steps with 10 atoms -Performance: 46907.305 tau/day, 54290.862 timesteps/s +Performance: 50663.947 tau/day, 58638.827 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 14.935 | 14.935 | 14.935 | 0.0 | 81.08 -Bond | 0.55556 | 0.55556 | 0.55556 | 0.0 | 3.02 +Pair | 13.135 | 13.135 | 13.135 | 0.0 | 77.02 +Bond | 0.6362 | 0.6362 | 0.6362 | 0.0 | 3.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.16028 | 0.16028 | 0.16028 | 0.0 | 0.87 -Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 -Modify | 2.5402 | 2.5402 | 2.5402 | 0.0 | 13.79 -Other | | 0.2285 | | | 1.24 +Comm | 0.18919 | 0.18919 | 0.18919 | 0.0 | 1.11 +Output | 8e-06 | 8e-06 | 8e-06 | 0.0 | 0.00 +Modify | 2.8399 | 2.8399 | 2.8399 | 0.0 | 16.65 +Other | | 0.2536 | | | 1.49 -Nlocal: 10 ave 10 max 10 min +Nlocal: 10.0 ave 10.0 max 10.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min +Nghost: 0.0 ave 0.0 max 0.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 45 ave 45 max 45 min +Neighs: 37.0 ave 37.0 max 37.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 45 -Ave neighs/atom = 4.5 +Total # of neighbors = 37 +Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:18 +Total wall time: 0:00:17 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.07Aug19.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.30Jun20.duplex1.g++.4 similarity index 98% rename from examples/USER/cgdna/examples/oxDNA2/duplex1/log.07Aug19.duplex1.g++.4 rename to examples/USER/cgdna/examples/oxDNA2/duplex1/log.30Jun20.duplex1.g++.4 index 329e720074..134ef62d8f 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.07Aug19.duplex1.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.30Jun20.duplex1.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 @@ -13,6 +13,7 @@ newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -35,8 +36,8 @@ read_data data.duplex1 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 0.000198 secs - read_data CPU = 0.004522 secs + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds set atom * mass 3.1575 10 settings made for mass @@ -47,6 +48,12 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 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 @@ -71,6 +78,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -101,9 +109,9 @@ run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 + master list distance cutoff = 2.6274048 + ghost atom cutoff = 2.6274048 + binsize = 1.3137024, bins = 31 31 31 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off @@ -135,7 +143,9 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 7.653 | 7.835 | 8.018 Mbytes +WARNING: Communication cutoff adjusted to 2.627404783947349 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -14.6175140343334 | etot = -14.6175140343334 +Per MPI rank memory allocation (min/avg/max) = 7.903 | 7.96 | 8.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4712768 0.009525411 -1.4617514 4.663076e-06 1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342 @@ -1139,34 +1149,34 @@ Step Temp E_pair E_mol TotEng Press 999000 ekin = 0.190992053959209 | erot = 0.320462575794744 | epot = -15.1289686644103 | etot = -14.6175140346563 1000000 ekin = 0.179708146665587 | erot = 0.311553394428757 | epot = -15.1087755756882 | etot = -14.6175140345938 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -3.7544839e-05 -Loop time of 20.7945 on 4 procs for 1000000 steps with 10 atoms +Loop time of 17.7119 on 4 procs for 1000000 steps with 10 atoms -Performance: 41549.361 tau/day, 48089.538 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 48780.802 tau/day, 56459.261 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.66725 | 7.9254 | 14.304 | 209.9 | 38.11 -Bond | 0.095496 | 0.30973 | 0.49863 | 30.5 | 1.49 +Pair | 0.59564 | 6.28 | 11.307 | 181.3 | 35.46 +Bond | 0.083757 | 0.28777 | 0.47668 | 30.6 | 1.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.8943 | 2.1825 | 2.4604 | 15.6 | 10.50 -Output | 2e-05 | 2.9e-05 | 3.2e-05 | 0.0 | 0.00 -Modify | 0.18231 | 0.95644 | 1.673 | 62.4 | 4.60 -Other | | 9.421 | | | 45.30 +Comm | 1.8539 | 2.1875 | 2.4877 | 17.3 | 12.35 +Output | 2.1e-05 | 3.85e-05 | 4.5e-05 | 0.0 | 0.00 +Modify | 0.18254 | 0.92719 | 1.638 | 61.5 | 5.23 +Other | | 8.029 | | | 45.33 -Nlocal: 2.5 ave 5 max 0 min +Nlocal: 2.5 ave 5.0 max 0.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min +Nghost: 7.5 ave 10.0 max 5.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 18.5 ave 35 max 0 min +Neighs: 16.0 ave 30.0 max 0.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Total # of neighbors = 74 -Ave neighs/atom = 7.4 +Total # of neighbors = 64 +Ave neighs/atom = 6.4 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:20 +Total wall time: 0:00:17 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 index 5f2fde4b12..50c1dd3379 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 @@ -27,6 +27,7 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 # oxDNA2 pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -49,6 +50,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.07Aug19.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.07Aug19.duplex2.g++.1 deleted file mode 100644 index c934279c1a..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.07Aug19.duplex2.g++.1 +++ /dev/null @@ -1,1174 +0,0 @@ -LAMMPS (7 Aug 2019) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - special bonds CPU = 0.000127 secs - read_data CPU = 0.001506 secs - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA2 bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA2 pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh ${T} 1.0 0.815 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 1000000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.026 | 3.026 | 3.026 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 -1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817 -2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591 -3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324 -4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247 -5000 ekin = 1.77654023802719 | erot = 2.53418650522101 | epot = -24.1246365663843 | etot = -19.8139098231361 -6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.8863108281781 -7000 ekin = 3.22418765752177 | erot = 2.72037570174022 | epot = -23.9458569915548 | etot = -18.0012936322928 -8000 ekin = 2.83204202112963 | erot = 2.67060276413776 | epot = -23.9211291529766 | etot = -18.4184843677092 -9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833 -10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884567 -11000 ekin = 2.34346978235591 | erot = 2.0608750207871 | epot = -23.5779637301072 | etot = -19.1736189269642 -12000 ekin = 2.71430148816282 | erot = 2.08352509995717 | epot = -23.4639027443831 | etot = -18.6660761562631 -13000 ekin = 2.61978682102879 | erot = 2.37135270083347 | epot = -23.3602247027812 | etot = -18.3690851809189 -14000 ekin = 3.07648218347461 | erot = 2.513719767243 | epot = -23.2345584968309 | etot = -17.6443565461133 -15000 ekin = 2.98155804409324 | erot = 1.87766202539412 | epot = -23.0833749664029 | etot = -18.2241548969156 -16000 ekin = 2.18215330648447 | erot = 2.12621179836828 | epot = -22.9601160092383 | etot = -18.6517509043856 -17000 ekin = 1.85636180329758 | erot = 2.31208745603367 | epot = -22.8022922969143 | etot = -18.633843037583 -18000 ekin = 2.26768559168017 | erot = 1.2389450409061 | epot = -22.668242963885 | etot = -19.1616123312987 -19000 ekin = 2.41605854545852 | erot = 2.44791952321404 | epot = -22.5387095337131 | etot = -17.6747314650405 -20000 ekin = 2.51175765558337 | erot = 2.15047735899709 | epot = -22.3909493829452 | etot = -17.7287143683647 -21000 ekin = 2.9915110961596 | erot = 2.41132105778464 | epot = -22.5047205397251 | etot = -17.1018883857809 -22000 ekin = 3.06067007914886 | erot = 1.83986675392832 | epot = -22.6049739626141 | etot = -17.7044371295369 -23000 ekin = 2.66061083480474 | erot = 2.22251362834379 | epot = -22.5979829967718 | etot = -17.7148585336233 -24000 ekin = 2.65745533322327 | erot = 2.79344397300952 | epot = -22.5688422615674 | etot = -17.1179429553346 -25000 ekin = 2.30064465907917 | erot = 2.20975367009042 | epot = -22.5633453862602 | etot = -18.0529470570906 -26000 ekin = 1.6282588103248 | erot = 2.51914272742421 | epot = -22.6015006270016 | etot = -18.4540990892526 -27000 ekin = 1.76021840072103 | erot = 3.70719293889859 | epot = -22.6409357152274 | etot = -17.1735243756077 -28000 ekin = 2.28064774169505 | erot = 2.34192414128161 | epot = -22.7124772012735 | etot = -18.0899053182968 -29000 ekin = 2.05883865245349 | erot = 1.85387249117169 | epot = -22.7242388348361 | etot = -18.811527691211 -30000 ekin = 2.41090888362676 | erot = 1.86304539977924 | epot = -22.6876650006964 | etot = -18.4137107172904 -31000 ekin = 2.76955959719985 | erot = 2.74117025737249 | epot = -22.6962463526981 | etot = -17.1855164981257 -32000 ekin = 2.08562644954365 | erot = 2.81609166367558 | epot = -22.7309387973059 | etot = -17.8292206840867 -33000 ekin = 2.08306771838837 | erot = 3.6412168312574 | epot = -22.671701882331 | etot = -16.9474173326852 -34000 ekin = 2.32648544880974 | erot = 3.09480128654123 | epot = -22.5637155764017 | etot = -17.1424288410507 -35000 ekin = 2.32492461599899 | erot = 2.02549181832456 | epot = -22.4811871522455 | etot = -18.1307707179219 -36000 ekin = 1.9160219633488 | erot = 1.97655634076097 | epot = -22.3849871062612 | etot = -18.4924088021514 -37000 ekin = 1.57338784336504 | erot = 2.62872199467344 | epot = -22.3528406869297 | etot = -18.1507308488912 -38000 ekin = 2.21547906806797 | erot = 2.89630123965964 | epot = -22.3056616105138 | etot = -17.1938813027862 -39000 ekin = 2.55049061085212 | erot = 2.46486573403212 | epot = -22.2602280028032 | etot = -17.244871657919 -40000 ekin = 2.25628181110086 | erot = 1.87515483835113 | epot = -22.2878959489406 | etot = -18.1564592994886 -41000 ekin = 2.46478791133629 | erot = 2.50742704532316 | epot = -22.3614598606398 | etot = -17.3892449039804 -42000 ekin = 2.69217693496336 | erot = 2.04021031621289 | epot = -22.3505245167544 | etot = -17.6181372655782 -43000 ekin = 2.40211339309477 | erot = 1.6668978842528 | epot = -22.353509525279 | etot = -18.2844982479314 -44000 ekin = 2.30891568897327 | erot = 2.40213237626172 | epot = -22.3871831090405 | etot = -17.6761350438055 -45000 ekin = 1.83275065976638 | erot = 2.26068140262528 | epot = -22.4994702091406 | etot = -18.406038146749 -46000 ekin = 1.97585087518641 | erot = 3.0186371421683 | epot = -22.4902643909032 | etot = -17.4957763735485 -47000 ekin = 1.30702141485601 | erot = 1.99592830992523 | epot = -22.4679405795691 | etot = -19.1649908547879 -48000 ekin = 2.58893650014613 | erot = 1.90050780837457 | epot = -22.5072015009757 | etot = -18.017757192455 -49000 ekin = 2.30293607053961 | erot = 2.71885537559561 | epot = -22.5026363414396 | etot = -17.4808448953044 -50000 ekin = 2.47053682632632 | erot = 3.4216531112208 | epot = -22.415032340787 | etot = -16.5228424032399 -51000 ekin = 2.70972992123879 | erot = 1.4301791663753 | epot = -22.3056750708571 | etot = -18.165765983243 -52000 ekin = 3.01390456844682 | erot = 1.97787470370191 | epot = -22.2827481318966 | etot = -17.2909688597479 -53000 ekin = 2.43796472406694 | erot = 4.25598325759163 | epot = -22.2611961774508 | etot = -15.5672481957922 -54000 ekin = 2.47286167616923 | erot = 2.3677730007818 | epot = -22.243519577301 | etot = -17.40288490035 -55000 ekin = 2.25994505035907 | erot = 1.91872181759988 | epot = -22.2996523252175 | etot = -18.1209854572585 -56000 ekin = 2.3461223108806 | erot = 2.20461695689782 | epot = -22.370356062429 | etot = -17.8196167946505 -57000 ekin = 2.51587877543148 | erot = 2.87451767129977 | epot = -22.4723343857415 | etot = -17.0819379390103 -58000 ekin = 2.49925674722554 | erot = 2.80569508565646 | epot = -22.5303780310556 | etot = -17.2254261981736 -59000 ekin = 2.75080755995156 | erot = 2.17181245800364 | epot = -22.5861118023788 | etot = -17.6634917844236 -60000 ekin = 3.2849676836621 | erot = 1.98487748777051 | epot = -22.5789662701264 | etot = -17.3091210986938 -61000 ekin = 2.4147550327795 | erot = 1.80972454908232 | epot = -22.5207352876114 | etot = -18.2962557057495 -62000 ekin = 2.82665653061546 | erot = 1.68517769072779 | epot = -22.4078181490349 | etot = -17.8959839276917 -63000 ekin = 3.70002607874218 | erot = 1.92704686824234 | epot = -22.2626867402007 | etot = -16.6356137932161 -64000 ekin = 3.61736288982706 | erot = 3.03600982585025 | epot = -22.2659045523542 | etot = -15.6125318366769 -65000 ekin = 3.40363639902008 | erot = 3.89044870099903 | epot = -22.2274777177663 | etot = -14.9333926177472 -66000 ekin = 2.94418257190202 | erot = 2.45963190668857 | epot = -22.1363667635561 | etot = -16.7325522849655 -67000 ekin = 2.60477940218663 | erot = 2.10479080523513 | epot = -22.038362895265 | etot = -17.3287926878432 -68000 ekin = 2.57158327795866 | erot = 2.46431755410219 | epot = -22.0244560205645 | etot = -16.9885551885036 -69000 ekin = 2.43845102321476 | erot = 2.85996177461682 | epot = -22.0620804569545 | etot = -16.7636676591229 -70000 ekin = 3.08348233524936 | erot = 2.49640850205841 | epot = -22.1433186271748 | etot = -16.563427789867 -71000 ekin = 2.5576093427884 | erot = 2.50957641127969 | epot = -22.2697187660694 | etot = -17.2025330120013 -72000 ekin = 1.7831483145096 | erot = 2.52806261120156 | epot = -22.3815818044114 | etot = -18.0703708787002 -73000 ekin = 1.86053585113659 | erot = 2.3350857968737 | epot = -22.4387359493251 | etot = -18.2431143013148 -74000 ekin = 3.14016175467449 | erot = 2.13186507521504 | epot = -22.447062887188 | etot = -17.1750360572984 -75000 ekin = 2.60368665360454 | erot = 2.18680067560206 | epot = -22.4438479629936 | etot = -17.653360633787 -76000 ekin = 1.9633244939079 | erot = 1.96057322365503 | epot = -22.4704022140376 | etot = -18.5465044964747 -77000 ekin = 2.09841107775422 | erot = 2.1471460143176 | epot = -22.4970899098551 | etot = -18.2515328177832 -78000 ekin = 2.49484391610508 | erot = 2.50538853212234 | epot = -22.4472882748805 | etot = -17.4470558266531 -79000 ekin = 3.10058476014063 | erot = 2.47637061915656 | epot = -22.3558276087081 | etot = -16.7788722294109 -80000 ekin = 2.52610159631253 | erot = 1.89085194000216 | epot = -22.2951000287249 | etot = -17.8781464924102 -81000 ekin = 2.34286765202483 | erot = 2.2376810918426 | epot = -22.2933034850974 | etot = -17.71275474123 -82000 ekin = 1.55517061572748 | erot = 2.02195112736337 | epot = -22.2470532436032 | etot = -18.6699315005123 -83000 ekin = 2.27421747802727 | erot = 3.34135950792192 | epot = -22.2406089881454 | etot = -16.6250320021963 -84000 ekin = 2.91603956429582 | erot = 2.09861057599124 | epot = -22.2305865946953 | etot = -17.2159364544083 -85000 ekin = 3.17172070756641 | erot = 2.91883241347319 | epot = -22.2381339647476 | etot = -16.147580843708 -86000 ekin = 3.48918734688943 | erot = 2.79711547316344 | epot = -22.2890012778608 | etot = -16.0026984578079 -87000 ekin = 3.648834525211 | erot = 2.30637362835037 | epot = -22.2817018896603 | etot = -16.3264937360989 -88000 ekin = 3.16156585935194 | erot = 2.24503314085539 | epot = -22.2225172277202 | etot = -16.8159182275129 -89000 ekin = 3.32092350591891 | erot = 1.79966969251215 | epot = -22.1549711261911 | etot = -17.03437792776 -90000 ekin = 2.41383485147934 | erot = 2.22694238351369 | epot = -21.9352492588881 | etot = -17.294472023895 -91000 ekin = 1.87769980964557 | erot = 2.50898156232204 | epot = -21.766796868726 | etot = -17.3801154967584 -92000 ekin = 2.06420930396832 | erot = 2.23853979300919 | epot = -21.6902828653619 | etot = -17.3875337683844 -93000 ekin = 1.94960374605101 | erot = 3.00245663654886 | epot = -21.6771969695753 | etot = -16.7251365869754 -94000 ekin = 2.07633340602167 | erot = 3.38669471112637 | epot = -21.7794316475531 | etot = -16.3164035304051 -95000 ekin = 2.09307446139111 | erot = 2.0811295310408 | epot = -21.9165143849258 | etot = -17.7423103924939 -96000 ekin = 2.66782345206074 | erot = 1.87453507536254 | epot = -21.9748225431664 | etot = -17.4324640157432 -97000 ekin = 1.93962158410337 | erot = 2.81228342262069 | epot = -22.0301811391172 | etot = -17.2782761323932 -98000 ekin = 1.98651083318125 | erot = 2.05358325550364 | epot = -22.1050988415859 | etot = -18.065004752901 -99000 ekin = 2.50729461715162 | erot = 3.55227490812968 | epot = -22.2148658268239 | etot = -16.1552963015426 -100000 ekin = 1.87954195221303 | erot = 2.38994009743578 | epot = -22.3826768493088 | etot = -18.11319479966 -101000 ekin = 1.66917867676911 | erot = 3.61296864361924 | epot = -22.4122779848186 | etot = -17.1301306644303 -102000 ekin = 1.63707836649616 | erot = 3.33958463197985 | epot = -22.3664797586262 | etot = -17.3898167601502 -103000 ekin = 2.00216132457488 | erot = 2.34409134088738 | epot = -22.338100531932 | etot = -17.9918478664698 -104000 ekin = 2.03704734920245 | erot = 2.74903331701925 | epot = -22.3478074938274 | etot = -17.5617268276057 -105000 ekin = 1.85601249652044 | erot = 2.00020228548217 | epot = -22.2937670136133 | etot = -18.4375522316107 -106000 ekin = 1.70582694215149 | erot = 1.90992656339968 | epot = -22.3252996603125 | etot = -18.7095461547614 -107000 ekin = 2.61183521416777 | erot = 1.56756438600251 | epot = -22.3815585845482 | etot = -18.2021589843779 -108000 ekin = 2.13345133147477 | erot = 2.1967764492834 | epot = -22.2873637709221 | etot = -17.9571359901639 -109000 ekin = 2.23517703897427 | erot = 2.12289589403282 | epot = -22.1519605830327 | etot = -17.7938876500256 -110000 ekin = 1.66340581480182 | erot = 2.52573727214601 | epot = -22.1681066766204 | etot = -17.9789635896725 -111000 ekin = 2.28529122032929 | erot = 2.24044883756493 | epot = -22.1711980210611 | etot = -17.6454579631669 -112000 ekin = 2.60405127944181 | erot = 2.43646974545776 | epot = -22.1582164438795 | etot = -17.11769541898 -113000 ekin = 2.40208651796091 | erot = 3.06270264515793 | epot = -22.1587051510952 | etot = -16.6939159879764 -114000 ekin = 2.34302229470158 | erot = 2.30426477746864 | epot = -22.1439772736805 | etot = -17.4966902015103 -115000 ekin = 1.69616053999229 | erot = 3.11049212247371 | epot = -22.1736739038021 | etot = -17.3670212413361 -116000 ekin = 1.51961045217859 | erot = 2.22203808801726 | epot = -22.2355447345615 | etot = -18.4938961943657 -117000 ekin = 1.69355164638512 | erot = 2.33913072714747 | epot = -22.2671845473364 | etot = -18.2345021738038 -118000 ekin = 2.1960991163694 | erot = 2.33815079858085 | epot = -22.2453229868293 | etot = -17.7110730718791 -119000 ekin = 2.55982892523823 | erot = 2.47378749563683 | epot = -22.2824155531543 | etot = -17.2487991322793 -120000 ekin = 1.76091001620491 | erot = 2.1741296357231 | epot = -22.2369948282136 | etot = -18.3019551762855 -121000 ekin = 2.80671234452976 | erot = 2.30128219469303 | epot = -22.2260257995407 | etot = -17.1180312603179 -122000 ekin = 3.23136903340218 | erot = 3.30036165167127 | epot = -22.2515019863338 | etot = -15.7197713012603 -123000 ekin = 2.8561114897291 | erot = 3.24294818442618 | epot = -22.2018342366988 | etot = -16.1027745625435 -124000 ekin = 2.14842162472016 | erot = 2.7693802805091 | epot = -22.0303368839078 | etot = -17.1125349786785 -125000 ekin = 1.83317468651689 | erot = 1.37271219749613 | epot = -21.8885764971633 | etot = -18.6826896131502 -126000 ekin = 2.45181092117661 | erot = 3.08753876167365 | epot = -21.8912653158441 | etot = -16.3519156329938 -127000 ekin = 2.39800706812202 | erot = 2.35255982488708 | epot = -21.8786845575463 | etot = -17.1281176645372 -128000 ekin = 2.72073389273301 | erot = 1.81206134758344 | epot = -21.8246886433981 | etot = -17.2918934030816 -129000 ekin = 2.76648233159587 | erot = 2.90133130407443 | epot = -21.9103698595755 | etot = -16.2425562239052 -130000 ekin = 3.26919771496399 | erot = 2.56804213542044 | epot = -22.0468205769693 | etot = -16.2095807265849 -131000 ekin = 2.65797021501453 | erot = 2.51912811588696 | epot = -22.1046945041584 | etot = -16.9275961732569 -132000 ekin = 2.60615175826329 | erot = 3.39821871959342 | epot = -22.1393658191679 | etot = -16.1349953413112 -133000 ekin = 2.01702653257964 | erot = 2.88164356754679 | epot = -22.1083395633022 | etot = -17.2096694631758 -134000 ekin = 1.62732528940444 | erot = 1.66916296573806 | epot = -22.0617984863721 | etot = -18.7653102312296 -135000 ekin = 2.44472224525446 | erot = 2.12100291286044 | epot = -22.0290071826116 | etot = -17.4632820244967 -136000 ekin = 2.29361895961086 | erot = 3.04813516280966 | epot = -21.9240579822781 | etot = -16.5823038598575 -137000 ekin = 2.71943103843212 | erot = 2.46250134466529 | epot = -21.759346222065 | etot = -16.5774138389676 -138000 ekin = 3.29026615453928 | erot = 1.74005246857097 | epot = -21.7424803627639 | etot = -16.7121617396537 -139000 ekin = 2.76078280183931 | erot = 1.72093988964439 | epot = -21.8915740702781 | etot = -17.4098513787944 -140000 ekin = 2.72717929836212 | erot = 2.46093572161851 | epot = -21.9730696792527 | etot = -16.784954659272 -141000 ekin = 2.79178566984556 | erot = 2.45152416051809 | epot = -21.9760531770405 | etot = -16.7327433466769 -142000 ekin = 3.51808959230238 | erot = 3.47662361887462 | epot = -21.9144706671159 | etot = -14.9197574559389 -143000 ekin = 2.56674276565954 | erot = 2.02320192154355 | epot = -21.887847774869 | etot = -17.2979030876659 -144000 ekin = 3.71876753045239 | erot = 3.03518010984555 | epot = -21.8693810552709 | etot = -15.115433414973 -145000 ekin = 3.61067898932004 | erot = 2.70461629179152 | epot = -21.7768865247848 | etot = -15.4615912436733 -146000 ekin = 3.85672431702576 | erot = 2.48360222237068 | epot = -21.7383083831155 | etot = -15.3979818437191 -147000 ekin = 3.26264642879795 | erot = 2.07790943830875 | epot = -21.612808589745 | etot = -16.2722527226383 -148000 ekin = 2.49411629896921 | erot = 1.64570933977901 | epot = -21.3601881264357 | etot = -17.2203624876875 -149000 ekin = 2.73353556199719 | erot = 2.27529903215971 | epot = -21.180923940444 | etot = -16.1720893462871 -150000 ekin = 2.6282457385967 | erot = 2.90058901460194 | epot = -21.0864924194498 | etot = -15.5576576662512 -151000 ekin = 2.07954165316093 | erot = 2.1164125590575 | epot = -20.9951076802445 | etot = -16.7991534680261 -152000 ekin = 2.41868973763601 | erot = 2.60413735099777 | epot = -20.8520585412647 | etot = -15.8292314526309 -153000 ekin = 2.12569822788918 | erot = 2.25674944787518 | epot = -20.8874716791535 | etot = -16.5050240033891 -154000 ekin = 2.34486280100484 | erot = 2.61050919353092 | epot = -20.9924730886396 | etot = -16.0371010941038 -155000 ekin = 2.06912274657395 | erot = 3.0299583491991 | epot = -21.0207700832301 | etot = -15.921688987457 -156000 ekin = 2.03235057930374 | erot = 3.18386486882217 | epot = -20.8574059636368 | etot = -15.6411905155109 -157000 ekin = 2.3579061324469 | erot = 1.91132393217369 | epot = -20.8256173876826 | etot = -16.556387323062 -158000 ekin = 2.17332819176356 | erot = 2.47832446500284 | epot = -20.9206749462161 | etot = -16.2690222894497 -159000 ekin = 2.87139796431922 | erot = 2.29125458595932 | epot = -21.0425793637301 | etot = -15.8799268134516 -160000 ekin = 2.19495281512895 | erot = 2.37206762182712 | epot = -21.12868212155 | etot = -16.5616616845939 -161000 ekin = 2.13209841436583 | erot = 2.44149028746738 | epot = -21.2267263358883 | etot = -16.6531376340551 -162000 ekin = 1.75046056470489 | erot = 2.66847316377717 | epot = -21.2792984888785 | etot = -16.8603647603965 -163000 ekin = 2.22203312194875 | erot = 2.03600602857084 | epot = -21.4244626156303 | etot = -17.1664234651107 -164000 ekin = 2.74926161019501 | erot = 1.42936965542836 | epot = -21.5631783920293 | etot = -17.384547126406 -165000 ekin = 2.66465183950737 | erot = 2.28908630196103 | epot = -21.572272285795 | etot = -16.6185341443266 -166000 ekin = 3.29267065001881 | erot = 2.38564084157004 | epot = -21.5039232020267 | etot = -15.8256117104378 -167000 ekin = 3.03664818915841 | erot = 2.03669674074452 | epot = -21.5747204885882 | etot = -16.5013755586853 -168000 ekin = 3.16556842965113 | erot = 1.85206282714724 | epot = -21.6223493129218 | etot = -16.6047180561234 -169000 ekin = 2.24511985727904 | erot = 2.66889068764969 | epot = -21.5368970033532 | etot = -16.6228864584245 -170000 ekin = 2.43734116474603 | erot = 2.49716986363814 | epot = -21.3912465276853 | etot = -16.4567354993011 -171000 ekin = 1.90620260936893 | erot = 2.39687883544744 | epot = -21.3008997539566 | etot = -16.9978183091402 -172000 ekin = 2.87444998880216 | erot = 3.21713663160875 | epot = -21.2616188758685 | etot = -15.1700322554576 -173000 ekin = 2.74942738368889 | erot = 2.14120450530294 | epot = -21.2850360200821 | etot = -16.3944041310903 -174000 ekin = 2.4529377396394 | erot = 2.23261644076142 | epot = -21.3299047479428 | etot = -16.644350567542 -175000 ekin = 2.84864650053625 | erot = 2.37733794803682 | epot = -21.2943230039461 | etot = -16.068338555373 -176000 ekin = 2.13647755199109 | erot = 1.89602819204849 | epot = -21.3605335602015 | etot = -17.3280278161619 -177000 ekin = 2.57740970525463 | erot = 2.74252419383388 | epot = -21.3306809364134 | etot = -16.0107470373249 -178000 ekin = 1.83680522170069 | erot = 2.5856914127028 | epot = -21.2632846497336 | etot = -16.8407880153301 -179000 ekin = 2.51484018139121 | erot = 2.38459479892641 | epot = -21.325303559771 | etot = -16.4258685794534 -180000 ekin = 1.88523508330591 | erot = 2.46381998482447 | epot = -21.4811020579528 | etot = -17.1320469898224 -181000 ekin = 1.75689043588625 | erot = 3.04324017089631 | epot = -21.474228259015 | etot = -16.6740976522324 -182000 ekin = 1.56534231241504 | erot = 2.04864866727399 | epot = -21.4129540971941 | etot = -17.798963117505 -183000 ekin = 2.00287899563344 | erot = 2.82515065812734 | epot = -21.49258719815 | etot = -16.6645575443892 -184000 ekin = 2.68544625765532 | erot = 2.43626281495748 | epot = -21.6103862218356 | etot = -16.4886771492228 -185000 ekin = 2.99891111533195 | erot = 3.19602779235331 | epot = -21.6822175762628 | etot = -15.4872786685775 -186000 ekin = 3.18195376963592 | erot = 2.43765957688182 | epot = -21.7117512273523 | etot = -16.0921378808346 -187000 ekin = 2.64722090162018 | erot = 3.43145857630564 | epot = -21.6694156065006 | etot = -15.5907361285748 -188000 ekin = 2.8593721905413 | erot = 3.05764002667605 | epot = -21.6129263142805 | etot = -15.6959140970631 -189000 ekin = 2.64258352431382 | erot = 1.81957536948003 | epot = -21.5503774009301 | etot = -17.0882185071363 -190000 ekin = 2.2190608435254 | erot = 1.84740673329965 | epot = -21.5105703637082 | etot = -17.4441027868831 -191000 ekin = 2.27442549063464 | erot = 2.06581774328105 | epot = -21.4485511972947 | etot = -17.108307963379 -192000 ekin = 2.27419285809427 | erot = 3.10822480468651 | epot = -21.4844439428341 | etot = -16.1020262800533 -193000 ekin = 1.95256612457884 | erot = 1.88944690058107 | epot = -21.4719648319093 | etot = -17.6299518067494 -194000 ekin = 2.46290863552507 | erot = 2.02714246570739 | epot = -21.3483686370757 | etot = -16.8583175358433 -195000 ekin = 3.12615833704228 | erot = 2.09882827884293 | epot = -21.2854694780647 | etot = -16.0604828621794 -196000 ekin = 2.70126861243405 | erot = 2.51307250710585 | epot = -21.2052184052664 | etot = -15.9908772857265 -197000 ekin = 2.55113347479427 | erot = 2.07490331769114 | epot = -21.0379488001649 | etot = -16.4119120076795 -198000 ekin = 2.7091171175815 | erot = 1.79542986755821 | epot = -21.0311079948236 | etot = -16.5265610096839 -199000 ekin = 2.57086088527333 | erot = 2.33194065149168 | epot = -21.0448935828999 | etot = -16.1420920461349 -200000 ekin = 2.89149033048946 | erot = 1.42165157230865 | epot = -21.03770919399 | etot = -16.7245672911919 -201000 ekin = 2.68304721320748 | erot = 1.55647352804279 | epot = -21.0368254418007 | etot = -16.7973047005504 -202000 ekin = 2.2656487707054 | erot = 2.24246330836477 | epot = -20.9783437689148 | etot = -16.4702316898446 -203000 ekin = 2.11263799464235 | erot = 2.0311722239375 | epot = -20.9045528293636 | etot = -16.7607426107837 -204000 ekin = 2.10289033168206 | erot = 1.89431766090034 | epot = -20.917707897003 | etot = -16.9204999044206 -205000 ekin = 1.32594040742044 | erot = 2.12787440210413 | epot = -20.9650467335179 | etot = -17.5112319239933 -206000 ekin = 1.37942510627947 | erot = 2.255876437166 | epot = -20.9344799697865 | etot = -17.299178426341 -207000 ekin = 1.89707208497052 | erot = 1.80792832329628 | epot = -21.0372131039119 | etot = -17.3322126956451 -208000 ekin = 1.82394216235567 | erot = 3.24636401083921 | epot = -21.2905133091558 | etot = -16.2202071359609 -209000 ekin = 2.80235035495642 | erot = 2.34817422826193 | epot = -21.4119988544966 | etot = -16.2614742712782 -210000 ekin = 3.17268831077415 | erot = 3.11920168004874 | epot = -21.4880486169942 | etot = -15.1961586261713 -211000 ekin = 2.46911290485391 | erot = 2.09583435351186 | epot = -21.6131156278285 | etot = -17.0481683694628 -212000 ekin = 2.36983963899524 | erot = 1.93490727968814 | epot = -21.6916906588951 | etot = -17.3869437402117 -213000 ekin = 1.90089387455099 | erot = 2.5187405361218 | epot = -21.7688631446424 | etot = -17.3492287339696 -214000 ekin = 1.97453946438608 | erot = 2.49804990679736 | epot = -21.7968032544022 | etot = -17.3242138832188 -215000 ekin = 1.97170537707849 | erot = 3.1720109210939 | epot = -21.7980499435109 | etot = -16.6543336453385 -216000 ekin = 1.89064429395263 | erot = 1.88113651267029 | epot = -21.7625464985643 | etot = -17.9907656919414 -217000 ekin = 2.0626433286583 | erot = 1.95286476791462 | epot = -21.8181895344454 | etot = -17.8026814378725 -218000 ekin = 2.31967181974704 | erot = 1.6896622434335 | epot = -21.7699992955268 | etot = -17.7606652323462 -219000 ekin = 2.46739391618502 | erot = 2.20775453602831 | epot = -21.776978875084 | etot = -17.1018304228706 -220000 ekin = 1.73785505731585 | erot = 3.0372433480804 | epot = -21.7321393101048 | etot = -16.9570409047086 -221000 ekin = 1.778697043089 | erot = 2.7846909329313 | epot = -21.7425830987872 | etot = -17.1791951227669 -222000 ekin = 2.62634865011186 | erot = 2.86077326472522 | epot = -21.7007933593054 | etot = -16.2136714444683 -223000 ekin = 3.04431297723215 | erot = 1.94008328047868 | epot = -21.7188465939138 | etot = -16.734450336203 -224000 ekin = 2.71939424183677 | erot = 2.42480251627533 | epot = -21.6866518782312 | etot = -16.5424551201191 -225000 ekin = 2.02593449761365 | erot = 3.37613250979673 | epot = -21.6919775986917 | etot = -16.2899105912813 -226000 ekin = 2.36496088602628 | erot = 2.39060577783945 | epot = -21.7612411053054 | etot = -17.0056744414397 -227000 ekin = 2.73527371921374 | erot = 2.63040468048003 | epot = -21.8235720454426 | etot = -16.4578936457488 -228000 ekin = 2.09009153610323 | erot = 2.26861924367323 | epot = -21.8859446312141 | etot = -17.5272338514377 -229000 ekin = 1.80131280326501 | erot = 1.7963110804324 | epot = -21.9677974652423 | etot = -18.3701735815449 -230000 ekin = 2.77436270232913 | erot = 2.22792046726092 | epot = -21.9902739646399 | etot = -16.9879907950498 -231000 ekin = 3.15789416871844 | erot = 2.77494856675301 | epot = -21.9771750398138 | etot = -16.0443323043424 -232000 ekin = 1.86920525086143 | erot = 1.70617009970185 | epot = -22.0127465263534 | etot = -18.4373711757901 -233000 ekin = 1.75915660001321 | erot = 1.56505378532405 | epot = -21.9936912811375 | etot = -18.6694808958002 -234000 ekin = 2.33631680564953 | erot = 2.05523369254154 | epot = -21.9151391633044 | etot = -17.5235886651133 -235000 ekin = 1.95729755108493 | erot = 2.52297007842176 | epot = -21.8622583087295 | etot = -17.3819906792228 -236000 ekin = 2.26174488772854 | erot = 1.90926942275389 | epot = -21.8776848863915 | etot = -17.7066705759091 -237000 ekin = 2.48859859508474 | erot = 2.6489237604941 | epot = -21.9479801146397 | etot = -16.8104577590608 -238000 ekin = 2.21074117955686 | erot = 2.74245988956904 | epot = -22.0027094279364 | etot = -17.0495083588105 -239000 ekin = 2.72897236706913 | erot = 2.49153579775713 | epot = -22.0211522435864 | etot = -16.8006440787602 -240000 ekin = 3.10410575629688 | erot = 2.19185039149975 | epot = -21.9285399490843 | etot = -16.6325838012877 -241000 ekin = 3.04659381738443 | erot = 2.65407823399251 | epot = -21.8553999209703 | etot = -16.1547278695933 -242000 ekin = 2.22634814860329 | erot = 2.33710119371497 | epot = -21.778295180705 | etot = -17.2148458383868 -243000 ekin = 1.53739989500925 | erot = 2.804422651144 | epot = -21.7210994015014 | etot = -17.3792768553481 -244000 ekin = 1.91594160283678 | erot = 2.43897673315061 | epot = -21.6239948430905 | etot = -17.2690765071031 -245000 ekin = 1.9573212108497 | erot = 2.60792757585164 | epot = -21.4969890421964 | etot = -16.931740255495 -246000 ekin = 2.07155268659352 | erot = 2.40712847472271 | epot = -21.4555802858827 | etot = -16.9768991245664 -247000 ekin = 1.55687592357629 | erot = 2.27937051296287 | epot = -21.415801560854 | etot = -17.5795551243148 -248000 ekin = 1.83815644169539 | erot = 2.56757546633135 | epot = -21.4396063392852 | etot = -17.0338744312585 -249000 ekin = 1.79880701831597 | erot = 2.0439839568354 | epot = -21.5116552123395 | etot = -17.6688642371882 -250000 ekin = 1.6819474109243 | erot = 3.39458382990459 | epot = -21.5432862054069 | etot = -16.466754964578 -251000 ekin = 2.13148829031636 | erot = 3.25959517865089 | epot = -21.5335137503413 | etot = -16.142430281374 -252000 ekin = 2.05395839402013 | erot = 2.53819950912971 | epot = -21.5603119938518 | etot = -16.9681540907019 -253000 ekin = 1.65837982841157 | erot = 3.21084156386521 | epot = -21.5856483774528 | etot = -16.716426985176 -254000 ekin = 2.32607189562296 | erot = 3.10904441141191 | epot = -21.5835562113995 | etot = -16.1484399043647 -255000 ekin = 2.50516183463011 | erot = 2.76806754476897 | epot = -21.5622650070292 | etot = -16.2890356276301 -256000 ekin = 1.97348594928106 | erot = 2.62554900973971 | epot = -21.5549569513865 | etot = -16.9559219923657 -257000 ekin = 2.23010268129159 | erot = 3.26394503338319 | epot = -21.5756937773404 | etot = -16.0816460626656 -258000 ekin = 2.0447966409083 | erot = 1.84671550533958 | epot = -21.6926265414806 | etot = -17.8011143952327 -259000 ekin = 2.87403716266236 | erot = 2.7890686554313 | epot = -21.799948240906 | etot = -16.1368424228124 -260000 ekin = 2.90780294403218 | erot = 2.19263097772001 | epot = -21.8560884935551 | etot = -16.7556545718029 -261000 ekin = 2.76828016335186 | erot = 2.34066383431491 | epot = -21.904753347489 | etot = -16.7958093498223 -262000 ekin = 3.52268021990509 | erot = 1.77075610541266 | epot = -21.923252751046 | etot = -16.6298164257282 -263000 ekin = 3.08420493567484 | erot = 2.42539400967894 | epot = -21.8573813915989 | etot = -16.3477824462451 -264000 ekin = 2.24745015945595 | erot = 2.03541588430139 | epot = -21.8692313889178 | etot = -17.5863653451605 -265000 ekin = 1.92522220276231 | erot = 2.5003676829468 | epot = -21.7418152763709 | etot = -17.3162253906618 -266000 ekin = 2.39641107663208 | erot = 3.25288398956727 | epot = -21.6961161037834 | etot = -16.046821037584 -267000 ekin = 1.71111784450077 | erot = 2.23671058890166 | epot = -21.6618183077995 | etot = -17.7139898743971 -268000 ekin = 2.10089423119538 | erot = 3.22434301936133 | epot = -21.6199098144813 | etot = -16.2946725639246 -269000 ekin = 1.9625053447265 | erot = 2.78709438989466 | epot = -21.512378343547 | etot = -16.7627786089258 -270000 ekin = 2.11347862898579 | erot = 2.66955708081142 | epot = -21.4131997021519 | etot = -16.6301639923547 -271000 ekin = 2.18755627878071 | erot = 3.10635949745237 | epot = -21.231195119641 | etot = -15.9372793434079 -272000 ekin = 2.53142755489725 | erot = 2.28018838604503 | epot = -21.0716416692008 | etot = -16.2600257282585 -273000 ekin = 1.9364743445402 | erot = 1.99261296885892 | epot = -21.007557675667 | etot = -17.0784703622679 -274000 ekin = 1.91013630831847 | erot = 2.2120127665723 | epot = -21.0477834541013 | etot = -16.9256343792105 -275000 ekin = 1.79273258693701 | erot = 3.10050032804429 | epot = -21.0858519409205 | etot = -16.1926190259392 -276000 ekin = 3.35719138398128 | erot = 2.41111345420191 | epot = -21.0304226706007 | etot = -15.2621178324176 -277000 ekin = 2.41774397151369 | erot = 1.50719443697989 | epot = -20.9759671563228 | etot = -17.0510287478292 -278000 ekin = 2.53951758510302 | erot = 2.14756601555722 | epot = -20.9653070148297 | etot = -16.2782234141694 -279000 ekin = 1.90856122527452 | erot = 2.38982437581387 | epot = -20.9745429336076 | etot = -16.6761573325192 -280000 ekin = 2.37131544290542 | erot = 3.59489996493466 | epot = -20.85613421052 | etot = -14.8899188026799 -281000 ekin = 1.76889591811704 | erot = 1.7951894912658 | epot = -20.9289254822807 | etot = -17.3648400728979 -282000 ekin = 2.27070827347114 | erot = 3.05009551199377 | epot = -20.8916515658568 | etot = -15.5708477803919 -283000 ekin = 2.18685960365006 | erot = 2.20812220616949 | epot = -20.8474969045899 | etot = -16.4525150947704 -284000 ekin = 1.91940159973892 | erot = 2.20890146173499 | epot = -20.8751887573221 | etot = -16.7468856958482 -285000 ekin = 3.15509933694634 | erot = 1.80738796351619 | epot = -21.0554892608396 | etot = -16.0930019603771 -286000 ekin = 3.87415003559708 | erot = 1.83530883692693 | epot = -21.2366462656484 | etot = -15.5271873931244 -287000 ekin = 3.65191681280166 | erot = 2.913547855761 | epot = -21.3085830740657 | etot = -14.7431184055031 -288000 ekin = 3.25566521528532 | erot = 1.61409275051713 | epot = -21.3016538192157 | etot = -16.4318958534132 -289000 ekin = 2.57277357969492 | erot = 2.7865509468974 | epot = -21.2753452951968 | etot = -15.9160207686044 -290000 ekin = 2.70842209282674 | erot = 2.41918512811132 | epot = -21.2877903800065 | etot = -16.1601831590685 -291000 ekin = 2.06014704473036 | erot = 2.36104758138505 | epot = -21.2845199368975 | etot = -16.8633253107821 -292000 ekin = 2.28556270655109 | erot = 2.04929815389926 | epot = -21.3435089189608 | etot = -17.0086480585104 -293000 ekin = 2.24999256733429 | erot = 2.35234276421049 | epot = -21.4532864362272 | etot = -16.8509511046824 -294000 ekin = 2.93128079968628 | erot = 2.88901294012339 | epot = -21.5344832077337 | etot = -15.7141894679241 -295000 ekin = 2.66786158124138 | erot = 2.29144551421467 | epot = -21.6972562684637 | etot = -16.7379491730076 -296000 ekin = 2.20703931624838 | erot = 2.91798090137806 | epot = -21.7499994740518 | etot = -16.6249792564254 -297000 ekin = 2.17711857895463 | erot = 3.3139407196584 | epot = -21.7438418246471 | etot = -16.2527825260341 -298000 ekin = 2.91263821701566 | erot = 2.35687557807243 | epot = -21.7003108484957 | etot = -16.4307970534076 -299000 ekin = 3.16765240032233 | erot = 2.23927360570976 | epot = -21.8111744518828 | etot = -16.4042484458507 -300000 ekin = 3.29571242152463 | erot = 1.38932168050636 | epot = -21.8854995787115 | etot = -17.2004654766805 -301000 ekin = 2.38336849338668 | erot = 3.30873138065989 | epot = -21.9040100279112 | etot = -16.2119101538647 -302000 ekin = 2.92546415072637 | erot = 3.247691767578 | epot = -21.8700812142841 | etot = -15.6969252959798 -303000 ekin = 2.4103373416559 | erot = 2.62018947425678 | epot = -21.8591741279587 | etot = -16.828647312046 -304000 ekin = 2.22974120288231 | erot = 2.69525972032883 | epot = -21.7977946057185 | etot = -16.8727936825074 -305000 ekin = 2.37900884029014 | erot = 2.39016080950149 | epot = -21.7722637572341 | etot = -17.0030941074424 -306000 ekin = 1.9446171443063 | erot = 2.89927908625624 | epot = -21.772518921465 | etot = -16.9286226909024 -307000 ekin = 2.51296678773709 | erot = 2.07871985749639 | epot = -21.7145354205816 | etot = -17.1228487753482 -308000 ekin = 2.81300442192371 | erot = 2.63068774502107 | epot = -21.7059595575782 | etot = -16.2622673906334 -309000 ekin = 2.33295752921531 | erot = 2.12114847477695 | epot = -21.6789859227475 | etot = -17.2248799187552 -310000 ekin = 2.52283407385729 | erot = 3.21577684610766 | epot = -21.6977338722704 | etot = -15.9591229523054 -311000 ekin = 2.34905401714491 | erot = 3.03961744974846 | epot = -21.7112095513776 | etot = -16.3225380844842 -312000 ekin = 1.82668239636477 | erot = 3.25882975871633 | epot = -21.5839087054203 | etot = -16.4983965503392 -313000 ekin = 1.63596397844578 | erot = 2.08106491982899 | epot = -21.6088054377576 | etot = -17.8917765394829 -314000 ekin = 2.27268061655198 | erot = 2.56861774872119 | epot = -21.622333325343 | etot = -16.7810349600698 -315000 ekin = 2.53123691731374 | erot = 2.1324731770604 | epot = -21.7018350864597 | etot = -17.0381249920856 -316000 ekin = 1.99511026234591 | erot = 1.80085053236165 | epot = -21.7165753862862 | etot = -17.9206145915787 -317000 ekin = 2.11342130166581 | erot = 2.00931752224566 | epot = -21.7049091699378 | etot = -17.5821703460263 -318000 ekin = 2.29657040201996 | erot = 1.9218952520588 | epot = -21.6732020643863 | etot = -17.4547364103076 -319000 ekin = 1.98100978177984 | erot = 1.68241530251755 | epot = -21.5700337503682 | etot = -17.9066086660708 -320000 ekin = 2.46277902525288 | erot = 3.0707129249839 | epot = -21.5118277867106 | etot = -15.9783358364738 -321000 ekin = 1.8533722862421 | erot = 2.67441728470359 | epot = -21.5413634192757 | etot = -17.01357384833 -322000 ekin = 1.94543884879318 | erot = 3.3613066315754 | epot = -21.4649757180038 | etot = -16.1582302376352 -323000 ekin = 1.92582236335168 | erot = 2.08582462630249 | epot = -21.5020070864549 | etot = -17.4903600968007 -324000 ekin = 2.21385975174577 | erot = 2.45972054558752 | epot = -21.6040339423077 | etot = -16.9304536449744 -325000 ekin = 2.71973574551436 | erot = 2.37172075216282 | epot = -21.7154750081878 | etot = -16.6240185105106 -326000 ekin = 1.88834012476607 | erot = 1.92160793718507 | epot = -21.7697066104337 | etot = -17.9597585484825 -327000 ekin = 3.03100650626309 | erot = 1.66914039489952 | epot = -21.8474776692767 | etot = -17.1473307681141 -328000 ekin = 2.74123304387623 | erot = 1.9170666048058 | epot = -21.8856206551572 | etot = -17.2273210064752 -329000 ekin = 2.94158338898171 | erot = 3.13997083102765 | epot = -21.9406516192959 | etot = -15.8590973992865 -330000 ekin = 2.91669398329971 | erot = 2.01301123001111 | epot = -21.9369752911326 | etot = -17.0072700778218 -331000 ekin = 2.28417665381006 | erot = 2.04960167200569 | epot = -21.927160006304 | etot = -17.5933816804883 -332000 ekin = 2.4148148688836 | erot = 3.18178691603942 | epot = -21.9797962539673 | etot = -16.3831944690443 -333000 ekin = 2.45630818257634 | erot = 2.70954264697347 | epot = -22.0834375892948 | etot = -16.917586759745 -334000 ekin = 2.37347521855933 | erot = 2.99534828037212 | epot = -22.119902754337 | etot = -16.7510792554055 -335000 ekin = 2.11274250313861 | erot = 3.56585847378427 | epot = -22.1620352555629 | etot = -16.48343427864 -336000 ekin = 2.63429420241716 | erot = 2.12841745309053 | epot = -22.1384285356293 | etot = -17.3757168801216 -337000 ekin = 2.74014146566976 | erot = 2.73588205536329 | epot = -22.1194416289215 | etot = -16.6434181078884 -338000 ekin = 1.84480508690214 | erot = 2.23455733552335 | epot = -22.1965093971539 | etot = -18.1171469747284 -339000 ekin = 1.56183988387053 | erot = 2.489100411134 | epot = -22.2396203002948 | etot = -18.1886800052903 -340000 ekin = 1.46409027371678 | erot = 4.0512372950447 | epot = -22.1584645354502 | etot = -16.6431369666887 -341000 ekin = 1.68589245970878 | erot = 2.79353148184118 | epot = -22.1393063295445 | etot = -17.6598823879945 -342000 ekin = 1.9632055547669 | erot = 2.74455536956775 | epot = -22.2008946996018 | etot = -17.4931337752671 -343000 ekin = 2.66782090058793 | erot = 3.18156117072004 | epot = -22.2922370675599 | etot = -16.4428549962519 -344000 ekin = 1.78878469299216 | erot = 2.18063379585249 | epot = -22.3229742728833 | etot = -18.3535557840387 -345000 ekin = 1.540972096623 | erot = 1.85836807653953 | epot = -22.3669594635967 | etot = -18.9676192904341 -346000 ekin = 1.69306131915114 | erot = 1.80797582028411 | epot = -22.3312791976866 | etot = -18.8302420582514 -347000 ekin = 1.37617258934979 | erot = 2.61616357123582 | epot = -22.3534264320593 | etot = -18.3610902714737 -348000 ekin = 2.13829045790164 | erot = 2.85908731375532 | epot = -22.3464198630052 | etot = -17.3490420913483 -349000 ekin = 1.82945196641201 | erot = 1.97678849263654 | epot = -22.3619223728943 | etot = -18.5556819138458 -350000 ekin = 1.78944470920989 | erot = 2.50950790539659 | epot = -22.3467767277336 | etot = -18.0478241131271 -351000 ekin = 1.68749587286921 | erot = 2.81742906170281 | epot = -22.4171372510498 | etot = -17.9122123164778 -352000 ekin = 2.77021178817643 | erot = 2.15256178979697 | epot = -22.5877268787862 | etot = -17.6649533008128 -353000 ekin = 3.5651579503159 | erot = 1.46627940614144 | epot = -22.6396840781933 | etot = -17.608246721736 -354000 ekin = 3.44763260550689 | erot = 2.25092776011915 | epot = -22.5553143373262 | etot = -16.8567539717001 -355000 ekin = 2.03402845200418 | erot = 2.90906782343746 | epot = -22.5137132330461 | etot = -17.5706169576044 -356000 ekin = 2.10644486273696 | erot = 3.31938387624324 | epot = -22.5442634045104 | etot = -17.1184346655302 -357000 ekin = 2.76535001946383 | erot = 2.50873330135166 | epot = -22.52215971412 | etot = -17.2480763933045 -358000 ekin = 2.53751054023787 | erot = 2.26477084741189 | epot = -22.5103746530379 | etot = -17.7080932653881 -359000 ekin = 3.23570364771486 | erot = 2.52813698122051 | epot = -22.6019986378314 | etot = -16.838158008896 -360000 ekin = 2.59175576606819 | erot = 1.97223576668381 | epot = -22.6470028729806 | etot = -18.0830113402286 -361000 ekin = 2.61182361704566 | erot = 2.50385714239847 | epot = -22.6927829246934 | etot = -17.5771021652493 -362000 ekin = 2.38475515872101 | erot = 3.84233912950958 | epot = -22.6454854809905 | etot = -16.4183911927599 -363000 ekin = 2.88487115582968 | erot = 1.98709532428838 | epot = -22.5316518293815 | etot = -17.6596853492635 -364000 ekin = 2.24456282663807 | erot = 1.87857741688963 | epot = -22.4065988337859 | etot = -18.2834585902582 -365000 ekin = 2.04295690198209 | erot = 2.81008642631349 | epot = -22.2314366274422 | etot = -17.3783932991466 -366000 ekin = 2.266544192376 | erot = 1.95642386899595 | epot = -22.1933765521819 | etot = -17.97040849081 -367000 ekin = 2.81580114465084 | erot = 2.51878026336671 | epot = -22.2503978612043 | etot = -16.9158164531867 -368000 ekin = 2.81616947616975 | erot = 2.18673959088794 | epot = -22.3700662776457 | etot = -17.367157210588 -369000 ekin = 2.31685128708704 | erot = 2.8485166214536 | epot = -22.4347113127671 | etot = -17.2693434042264 -370000 ekin = 2.66633369096824 | erot = 2.10373843245294 | epot = -22.5097473869516 | etot = -17.7396752635304 -371000 ekin = 2.19554700980946 | erot = 3.61136788339347 | epot = -22.5751109079912 | etot = -16.7681960147883 -372000 ekin = 1.77355024694411 | erot = 3.42422008956619 | epot = -22.6682235461143 | etot = -17.470453209604 -373000 ekin = 2.14882393689494 | erot = 2.79102164241389 | epot = -22.7183823639386 | etot = -17.7785367846297 -374000 ekin = 2.69471790401649 | erot = 3.57888941010137 | epot = -22.8644350080836 | etot = -16.5908276939657 -375000 ekin = 2.40588229328688 | erot = 2.98559431132055 | epot = -22.9231560989464 | etot = -17.5316794943389 -376000 ekin = 3.36525975858234 | erot = 3.24749522030667 | epot = -22.9448546765658 | etot = -16.3320996976767 -377000 ekin = 3.1898535090454 | erot = 2.65440981370779 | epot = -22.8890189773608 | etot = -17.0447556546076 -378000 ekin = 1.54661929765086 | erot = 2.66304115784623 | epot = -22.8894135140088 | etot = -18.6797530585117 -379000 ekin = 1.93848939303329 | erot = 2.54534330055222 | epot = -22.9081180555037 | etot = -18.4242853619182 -380000 ekin = 2.66258042260528 | erot = 2.88895789126712 | epot = -22.9376621442708 | etot = -17.3861238303984 -381000 ekin = 2.95374671041029 | erot = 2.1769850563328 | epot = -22.9816080577256 | etot = -17.8508762909825 -382000 ekin = 2.58850292280408 | erot = 2.01885613358327 | epot = -22.9279053853416 | etot = -18.3205463289542 -383000 ekin = 2.01542491830335 | erot = 2.50444856286716 | epot = -22.9509700194999 | etot = -18.4310965383294 -384000 ekin = 2.10088918623931 | erot = 2.19861971638621 | epot = -22.9637245689725 | etot = -18.664215666347 -385000 ekin = 1.91381637067085 | erot = 1.63023926713733 | epot = -22.9798616984434 | etot = -19.4358060606352 -386000 ekin = 1.55997375471681 | erot = 1.35864886272388 | epot = -23.026401230456 | etot = -20.1077786130153 -387000 ekin = 2.21265030198491 | erot = 1.7501227932087 | epot = -23.0266356759123 | etot = -19.0638625807187 -388000 ekin = 1.98732621523102 | erot = 1.96003045102707 | epot = -22.9343684877508 | etot = -18.9870118214927 -389000 ekin = 2.5418388293764 | erot = 2.33933777400626 | epot = -22.9288764120935 | etot = -18.0476998087109 -390000 ekin = 2.07840415144685 | erot = 1.88714080084969 | epot = -22.8368099519711 | etot = -18.8712649996745 -391000 ekin = 1.85201287716429 | erot = 2.41309749069991 | epot = -22.8035614550317 | etot = -18.5384510871675 -392000 ekin = 2.19897450334475 | erot = 2.90002030847564 | epot = -22.8026053664846 | etot = -17.7036105546642 -393000 ekin = 2.15250422129825 | erot = 3.1954140871906 | epot = -22.8935871868038 | etot = -17.5456688783149 -394000 ekin = 1.99220043003136 | erot = 2.14720550675182 | epot = -22.8839525821639 | etot = -18.7445466453807 -395000 ekin = 2.03384825587122 | erot = 2.5026704188622 | epot = -22.9355340107645 | etot = -18.3990153360311 -396000 ekin = 2.14388612805494 | erot = 1.95887569078926 | epot = -23.0314147787906 | etot = -18.9286529599464 -397000 ekin = 2.39817268086959 | erot = 1.65198489715495 | epot = -23.1381610188687 | etot = -19.0880034408442 -398000 ekin = 3.5848529329223 | erot = 2.5137795193631 | epot = -23.2493671328086 | etot = -17.1507346805232 -399000 ekin = 2.65690410152896 | erot = 1.78815540583896 | epot = -23.3551071826471 | etot = -18.9100476752792 -400000 ekin = 2.5116972230557 | erot = 2.10904464709597 | epot = -23.4242760069967 | etot = -18.803534136845 -401000 ekin = 2.05111703519218 | erot = 2.15375363886755 | epot = -23.4796569613041 | etot = -19.2747862872443 -402000 ekin = 2.43372934314587 | erot = 2.11260100954187 | epot = -23.4682554876931 | etot = -18.9219251350053 -403000 ekin = 2.53598880596584 | erot = 2.81278076880176 | epot = -23.5378775828587 | etot = -18.1891080080911 -404000 ekin = 2.18194702425602 | erot = 2.63711249102604 | epot = -23.6244518702206 | etot = -18.8053923549385 -405000 ekin = 2.45121967393562 | erot = 2.40500763090291 | epot = -23.6357713162683 | etot = -18.7795440114298 -406000 ekin = 2.21958671378093 | erot = 2.24922226746756 | epot = -23.6553601287 | etot = -19.1865511474515 -407000 ekin = 1.98564574231222 | erot = 2.77863717556005 | epot = -23.5607032705187 | etot = -18.7964203526464 -408000 ekin = 2.57646591315375 | erot = 2.58095218000659 | epot = -23.4398366413677 | etot = -18.2824185482073 -409000 ekin = 2.36945583486912 | erot = 2.25935935813466 | epot = -23.3294611001761 | etot = -18.7006459071724 -410000 ekin = 2.02254604345491 | erot = 1.96483214055515 | epot = -23.3122760741247 | etot = -19.3248978901146 -411000 ekin = 1.87895167522371 | erot = 2.65152784802951 | epot = -23.2919254735047 | etot = -18.7614459502515 -412000 ekin = 1.99369299492691 | erot = 2.68971636909523 | epot = -23.2559513781021 | etot = -18.57254201408 -413000 ekin = 2.38900558877156 | erot = 2.64564764432049 | epot = -23.2013938450539 | etot = -18.1667406119618 -414000 ekin = 2.42764300748033 | erot = 1.75174590229272 | epot = -23.1266922276306 | etot = -18.9473033178576 -415000 ekin = 2.76414124953308 | erot = 2.44215852210494 | epot = -23.1817305186064 | etot = -17.9754307469683 -416000 ekin = 2.08280868301927 | erot = 2.76578542751831 | epot = -23.1905832299196 | etot = -18.341989119382 -417000 ekin = 1.99968890800012 | erot = 1.95787693284286 | epot = -23.194417716001 | etot = -19.236851875158 -418000 ekin = 2.38298881868294 | erot = 2.55898711987873 | epot = -23.1586352965619 | etot = -18.2166593580002 -419000 ekin = 2.9839633883085 | erot = 2.57065203496089 | epot = -23.0544780894577 | etot = -17.4998626661883 -420000 ekin = 2.60178854557762 | erot = 2.46052060802045 | epot = -22.9622762729971 | etot = -17.899967119399 -421000 ekin = 2.51720276737396 | erot = 1.77804167911051 | epot = -22.9515897224038 | etot = -18.6563452759193 -422000 ekin = 2.7320348139792 | erot = 1.67298118116889 | epot = -22.9404137463627 | etot = -18.5353977512146 -423000 ekin = 2.13282380031375 | erot = 2.54987675813572 | epot = -22.8157706530705 | etot = -18.133070094621 -424000 ekin = 1.90610672595356 | erot = 2.31894231724673 | epot = -22.7787002443962 | etot = -18.553651201196 -425000 ekin = 2.37366400687573 | erot = 1.95578603620107 | epot = -22.7873996262579 | etot = -18.4579495831811 -426000 ekin = 2.23502410344739 | erot = 2.60951465135819 | epot = -22.8069525247999 | etot = -17.9624137699943 -427000 ekin = 1.88572309905852 | erot = 2.12675775194484 | epot = -22.973782602072 | etot = -18.9613017510686 -428000 ekin = 1.93180562731872 | erot = 2.45432362930894 | epot = -23.1062681387344 | etot = -18.7201388821067 -429000 ekin = 1.72618205037519 | erot = 2.1638575670951 | epot = -23.1203764425356 | etot = -19.2303368250654 -430000 ekin = 2.31236502680075 | erot = 2.14057167953237 | epot = -23.127316365141 | etot = -18.6743796588079 -431000 ekin = 2.45859340033276 | erot = 2.41557475448707 | epot = -23.137683007962 | etot = -18.2635148531422 -432000 ekin = 2.80043339920945 | erot = 2.19140888866301 | epot = -23.1459051340744 | etot = -18.1540628462019 -433000 ekin = 2.2038223816989 | erot = 1.62239062651454 | epot = -23.1902054552061 | etot = -19.3639924469927 -434000 ekin = 2.59117398719482 | erot = 2.35262979682601 | epot = -23.2174180769097 | etot = -18.2736142928889 -435000 ekin = 2.29283868462832 | erot = 2.54026007379789 | epot = -23.1968654207439 | etot = -18.3637666623176 -436000 ekin = 2.43256920688117 | erot = 2.74968424233253 | epot = -23.2466230085986 | etot = -18.0643695593849 -437000 ekin = 1.64425125112848 | erot = 3.23329270267647 | epot = -23.2380191669749 | etot = -18.3604752131699 -438000 ekin = 1.56124620606823 | erot = 2.60252333491232 | epot = -23.1341667906033 | etot = -18.9703972496228 -439000 ekin = 2.30501653948793 | erot = 1.93890022921162 | epot = -23.14170715719 | etot = -18.8977903884904 -440000 ekin = 2.52023257151789 | erot = 3.04669715760005 | epot = -23.2021590525686 | etot = -17.6352293234507 -441000 ekin = 2.79903748157629 | erot = 2.54578114158762 | epot = -23.1760357267403 | etot = -17.8312171035764 -442000 ekin = 2.93503932875119 | erot = 2.87674150367343 | epot = -23.1192988997858 | etot = -17.3075180673612 -443000 ekin = 1.96853850230447 | erot = 1.76444304280728 | epot = -23.0474504745021 | etot = -19.3144689293904 -444000 ekin = 2.00740903163919 | erot = 2.25338146232896 | epot = -22.9768126386128 | etot = -18.7160221446446 -445000 ekin = 2.22543241532629 | erot = 2.06325853122729 | epot = -22.8128736901554 | etot = -18.5241827436018 -446000 ekin = 2.44497213168066 | erot = 2.37296472072563 | epot = -22.7182187420116 | etot = -17.9002818896053 -447000 ekin = 2.27682912672612 | erot = 2.40590062157627 | epot = -22.73821768508 | etot = -18.0554879367776 -448000 ekin = 2.17717815648414 | erot = 1.94002353369628 | epot = -22.8515885285926 | etot = -18.7343868384122 -449000 ekin = 2.21957974285234 | erot = 2.34288028472299 | epot = -22.9413256171992 | etot = -18.3788655896239 -450000 ekin = 2.75054329798646 | erot = 1.97942707751151 | epot = -22.8960066852305 | etot = -18.1660363097325 -451000 ekin = 2.21127283509867 | erot = 2.13383865709095 | epot = -22.93012845553 | etot = -18.5850169633403 -452000 ekin = 2.54342208027875 | erot = 2.35725031977164 | epot = -22.9678192920236 | etot = -18.0671468919732 -453000 ekin = 2.22826691368246 | erot = 1.78505555998555 | epot = -22.9525856519538 | etot = -18.9392631782858 -454000 ekin = 2.43963081757063 | erot = 2.59545869820689 | epot = -22.8816014548474 | etot = -17.8465119390699 -455000 ekin = 2.04579285921012 | erot = 2.79600798010941 | epot = -22.6671256943706 | etot = -17.8253248550511 -456000 ekin = 2.02054568037702 | erot = 2.5142933737518 | epot = -22.4807651427491 | etot = -17.9459260886202 -457000 ekin = 2.62427297855768 | erot = 2.43881475758852 | epot = -22.3628471473124 | etot = -17.2997594111662 -458000 ekin = 2.00982157063058 | erot = 1.99237218757745 | epot = -22.2563036448067 | etot = -18.2541098865987 -459000 ekin = 1.75248702434071 | erot = 2.49686008961238 | epot = -22.2467888503062 | etot = -17.9974417363531 -460000 ekin = 1.91910131837566 | erot = 2.07619395094217 | epot = -22.2400567481829 | etot = -18.2447614788651 -461000 ekin = 1.56844353839394 | erot = 1.28973659789019 | epot = -22.2093526564538 | etot = -19.3511725201697 -462000 ekin = 2.45174884293064 | erot = 1.36031689293857 | epot = -22.3089787954009 | etot = -18.4969130595317 -463000 ekin = 2.64349839520108 | erot = 2.07831354185085 | epot = -22.4300376076151 | etot = -17.7082256705631 -464000 ekin = 2.67299819724031 | erot = 3.73615881795558 | epot = -22.554470130186 | etot = -16.1453131149901 -465000 ekin = 1.95390361110071 | erot = 2.23920710641231 | epot = -22.7384686297881 | etot = -18.545357912275 -466000 ekin = 2.13348556167989 | erot = 2.96280610170109 | epot = -22.8443072066537 | etot = -17.7480155432727 -467000 ekin = 2.46613760277875 | erot = 2.11616591175904 | epot = -23.0265043956358 | etot = -18.444200881098 -468000 ekin = 1.99036864211387 | erot = 1.62858187482038 | epot = -23.0961237334908 | etot = -19.4771732165565 -469000 ekin = 2.49659836745282 | erot = 2.63661728128629 | epot = -23.1411267023576 | etot = -18.0079110536185 -470000 ekin = 2.92199371715687 | erot = 3.21712399422296 | epot = -23.1457817109815 | etot = -17.0066639996017 -471000 ekin = 2.36477645073574 | erot = 1.72314859686431 | epot = -23.1045733261495 | etot = -19.0166482785494 -472000 ekin = 2.18519498855062 | erot = 2.00240720258206 | epot = -23.072627104452 | etot = -18.8850249133193 -473000 ekin = 2.3714321613692 | erot = 2.86124663404655 | epot = -23.0328429128019 | etot = -17.8001641173862 -474000 ekin = 2.1857949588469 | erot = 2.60051446256873 | epot = -22.9136735669303 | etot = -18.1273641455147 -475000 ekin = 2.39661135768768 | erot = 2.01358694537797 | epot = -22.813046501162 | etot = -18.4028481980963 -476000 ekin = 2.10676579065005 | erot = 2.60327856915634 | epot = -22.8119267991277 | etot = -18.1018824393213 -477000 ekin = 2.53295314095718 | erot = 3.55510942450984 | epot = -22.7955031957515 | etot = -16.7074406302845 -478000 ekin = 2.40630114318287 | erot = 2.73236241457618 | epot = -22.7034337758127 | etot = -17.5647702180536 -479000 ekin = 1.27745698905519 | erot = 2.99245403250463 | epot = -22.6605920931777 | etot = -18.3906810716179 -480000 ekin = 1.82390564518045 | erot = 2.13920354248295 | epot = -22.6299626931083 | etot = -18.6668535054449 -481000 ekin = 2.3880478628611 | erot = 3.18399864702822 | epot = -22.6553769169915 | etot = -17.0833304071022 -482000 ekin = 3.20116727691415 | erot = 2.41976760575225 | epot = -22.6125762236254 | etot = -16.991641340959 -483000 ekin = 3.03846588981692 | erot = 2.48627946336888 | epot = -22.5774232520165 | etot = -17.0526778988307 -484000 ekin = 2.70181776439228 | erot = 2.52677846233176 | epot = -22.6070502809988 | etot = -17.3784540542748 -485000 ekin = 3.27224317472663 | erot = 2.42431335826243 | epot = -22.5997277235211 | etot = -16.9031711905321 -486000 ekin = 1.96596043103987 | erot = 1.75891125021975 | epot = -22.642547970919 | etot = -18.9176762896594 -487000 ekin = 2.6234378417876 | erot = 2.50755895035553 | epot = -22.7339556642929 | etot = -17.6029588721497 -488000 ekin = 1.75208074499658 | erot = 2.6448687233026 | epot = -22.7917400975639 | etot = -18.3947906292648 -489000 ekin = 2.08733298303259 | erot = 2.9523180967106 | epot = -22.881879447047 | etot = -17.8422283673038 -490000 ekin = 2.30760030156363 | erot = 2.33161319100248 | epot = -22.8847649865187 | etot = -18.2455514939526 -491000 ekin = 2.48196214295004 | erot = 2.59523958504393 | epot = -22.8776771178079 | etot = -17.800475389814 -492000 ekin = 3.28209206383218 | erot = 2.1852502939697 | epot = -22.8577625078557 | etot = -17.3904201500538 -493000 ekin = 3.37967323337949 | erot = 2.35355143859173 | epot = -22.8047552632571 | etot = -17.0715305912858 -494000 ekin = 3.57464120696614 | erot = 2.24853455202993 | epot = -22.8042956353342 | etot = -16.9811198763381 -495000 ekin = 2.5052992174061 | erot = 2.15850924694968 | epot = -22.7996067752132 | etot = -18.1357983108574 -496000 ekin = 1.95429188426678 | erot = 3.5825937389492 | epot = -22.837298805698 | etot = -17.3004131824821 -497000 ekin = 2.22186292996358 | erot = 2.46502235984734 | epot = -22.8432554612651 | etot = -18.1563701714542 -498000 ekin = 1.72648192614392 | erot = 2.39641281876546 | epot = -22.7792810810776 | etot = -18.6563863361682 -499000 ekin = 2.44591165293457 | erot = 2.82720242160824 | epot = -22.7953427712295 | etot = -17.5222286966867 -500000 ekin = 2.7851302139546 | erot = 2.23270136622152 | epot = -22.8991185931508 | etot = -17.8812870129746 -501000 ekin = 2.99439211318652 | erot = 1.97783069072832 | epot = -22.9279475016441 | etot = -17.9557246977292 -502000 ekin = 2.9862206030979 | erot = 1.79973926744011 | epot = -22.956155459855 | etot = -18.170195589317 -503000 ekin = 2.51500932637374 | erot = 2.88863666961797 | epot = -22.9858023469845 | etot = -17.5821563509928 -504000 ekin = 2.84387999289216 | erot = 2.69340549636984 | epot = -22.9170131486245 | etot = -17.3797276593625 -505000 ekin = 2.95569075243612 | erot = 2.602585876956 | epot = -22.9907249028698 | etot = -17.4324482734777 -506000 ekin = 2.19812159740513 | erot = 1.96718410179931 | epot = -23.0318373952185 | etot = -18.8665316960141 -507000 ekin = 2.26250501037088 | erot = 2.70461320689487 | epot = -22.9974394720575 | etot = -18.0303212547917 -508000 ekin = 2.63634784309456 | erot = 2.05036585895923 | epot = -23.0090804345496 | etot = -18.3223667324958 -509000 ekin = 2.94151668821484 | erot = 2.91160221114196 | epot = -23.0621014211554 | etot = -17.2089825217986 -510000 ekin = 2.26258273420884 | erot = 2.8155823326395 | epot = -23.1767418648115 | etot = -18.0985767979631 -511000 ekin = 2.89871784417207 | erot = 2.15651428734314 | epot = -23.2992796007865 | etot = -18.2440474692713 -512000 ekin = 2.18241701331153 | erot = 2.32471024525139 | epot = -23.3744961479659 | etot = -18.867368889403 -513000 ekin = 1.69086971293502 | erot = 2.8783745660792 | epot = -23.3843289700052 | etot = -18.8150846909909 -514000 ekin = 1.72546832120935 | erot = 2.33325616873572 | epot = -23.3798363194193 | etot = -19.3211118294743 -515000 ekin = 1.99840202228396 | erot = 1.80255577214453 | epot = -23.3747953532199 | etot = -19.5738375587914 -516000 ekin = 3.02853898966319 | erot = 1.54004582498168 | epot = -23.3386782444955 | etot = -18.7700934298506 -517000 ekin = 2.46344499126943 | erot = 2.11388687673044 | epot = -23.3135548350045 | etot = -18.7362229670046 -518000 ekin = 2.0362169291028 | erot = 2.51796163147274 | epot = -23.2504637438686 | etot = -18.6962851832931 -519000 ekin = 1.58660977959654 | erot = 1.63211831489779 | epot = -23.2081782818072 | etot = -19.9894501873129 -520000 ekin = 2.16318611090781 | erot = 1.89658879288914 | epot = -23.2096974204855 | etot = -19.1499225166885 -521000 ekin = 1.97684804456375 | erot = 2.08731550434085 | epot = -23.2527315496486 | etot = -19.188568000744 -522000 ekin = 2.69827007409924 | erot = 2.19560826391663 | epot = -23.3133573112007 | etot = -18.4194789731848 -523000 ekin = 2.2478363305578 | erot = 1.67442261891177 | epot = -23.3604551637841 | etot = -19.4381962143146 -524000 ekin = 2.34895041229461 | erot = 2.10078601700867 | epot = -23.381233923661 | etot = -18.9314974943577 -525000 ekin = 2.13155817393156 | erot = 2.07239357304026 | epot = -23.4395046885398 | etot = -19.235552941568 -526000 ekin = 2.50234900291801 | erot = 2.25431525777582 | epot = -23.4988198653879 | etot = -18.7421556046941 -527000 ekin = 3.03511403104629 | erot = 1.80504692374136 | epot = -23.5562539149297 | etot = -18.7160929601421 -528000 ekin = 2.56074044727573 | erot = 2.54331285469023 | epot = -23.5735936308822 | etot = -18.4695403289162 -529000 ekin = 2.37500349152887 | erot = 1.93006279746846 | epot = -23.5580125050353 | etot = -19.252946216038 -530000 ekin = 3.34194424343389 | erot = 3.41373524710891 | epot = -23.4507267657596 | etot = -16.6950472752168 -531000 ekin = 2.42341072166937 | erot = 2.35978455298084 | epot = -23.1501712562452 | etot = -18.366975981595 -532000 ekin = 2.58886764526949 | erot = 1.86996947608086 | epot = -23.1663546344342 | etot = -18.7075175130839 -533000 ekin = 2.18022742299593 | erot = 2.16045486833456 | epot = -23.380637574335 | etot = -19.0399552830045 -534000 ekin = 2.34791679374047 | erot = 2.03855517230123 | epot = -23.463831563993 | etot = -19.0773595979513 -535000 ekin = 2.37817813408508 | erot = 2.07397219148902 | epot = -23.4832900392636 | etot = -19.0311397136895 -536000 ekin = 2.46210672665338 | erot = 1.8947790016655 | epot = -23.4672059982835 | etot = -19.1103202699646 -537000 ekin = 1.71186030024847 | erot = 2.1344462698512 | epot = -23.5555571897054 | etot = -19.7092506196057 -538000 ekin = 2.16671541009104 | erot = 2.76559932728314 | epot = -23.6609154290595 | etot = -18.7286006916853 -539000 ekin = 2.16621132370208 | erot = 2.29104148484627 | epot = -23.7377569804062 | etot = -19.2805041718579 -540000 ekin = 2.37610335621453 | erot = 1.63780764528448 | epot = -23.7325177726622 | etot = -19.7186067711632 -541000 ekin = 2.61201541528826 | erot = 2.52498155703037 | epot = -23.6623419839272 | etot = -18.5253450116085 -542000 ekin = 2.72898292667725 | erot = 2.10989431729706 | epot = -23.7000798212983 | etot = -18.861202577324 -543000 ekin = 2.72070152721044 | erot = 1.85641764017256 | epot = -23.6069628280622 | etot = -19.0298436606792 -544000 ekin = 2.11779438939827 | erot = 1.50576740930398 | epot = -23.5826778503359 | etot = -19.9591160516337 -545000 ekin = 1.70778076743634 | erot = 2.56995673058895 | epot = -23.583343914622 | etot = -19.3056064165967 -546000 ekin = 2.3805758278215 | erot = 1.86648142267507 | epot = -23.6114100683877 | etot = -19.3643528178911 -547000 ekin = 2.45245186799104 | erot = 2.45758854207408 | epot = -23.6611856045782 | etot = -18.7511451945131 -548000 ekin = 2.39042546399151 | erot = 2.39603897463391 | epot = -23.6735607421256 | etot = -18.8870963035002 -549000 ekin = 2.59234094316699 | erot = 2.03286284306236 | epot = -23.6646331709071 | etot = -19.0394293846778 -550000 ekin = 1.99320521419403 | erot = 1.84894458030441 | epot = -23.6669378249973 | etot = -19.8247880304988 -551000 ekin = 2.44898809443739 | erot = 2.0219242208942 | epot = -23.6235443659669 | etot = -19.1526320506353 -552000 ekin = 2.69502802037877 | erot = 1.40870700355959 | epot = -23.4610294466586 | etot = -19.3572944227202 -553000 ekin = 1.76133393557171 | erot = 2.61023484195893 | epot = -23.254624102607 | etot = -18.8830553250764 -554000 ekin = 2.30411800065654 | erot = 2.33064249173903 | epot = -23.2181242479504 | etot = -18.5833637555548 -555000 ekin = 3.27047384641377 | erot = 1.6422371773255 | epot = -23.1973795659522 | etot = -18.2846685422129 -556000 ekin = 2.90314776795354 | erot = 2.59897046564306 | epot = -23.1460736374982 | etot = -17.6439554039016 -557000 ekin = 2.91673821282758 | erot = 3.16411852075219 | epot = -23.1459806883625 | etot = -17.0651239547827 -558000 ekin = 2.82902946234823 | erot = 2.71147602500681 | epot = -23.1195640745749 | etot = -17.5790585872199 -559000 ekin = 2.44501247164481 | erot = 3.2946921444891 | epot = -23.1638653139107 | etot = -17.4241606977768 -560000 ekin = 2.31903153876872 | erot = 2.34794389762528 | epot = -23.1221343768987 | etot = -18.4551589405047 -561000 ekin = 2.04778211145284 | erot = 2.88230317636058 | epot = -23.0254469759625 | etot = -18.0953616881491 -562000 ekin = 2.23097749779459 | erot = 3.71637560430596 | epot = -22.8954878936692 | etot = -16.9481347915687 -563000 ekin = 3.13589796296721 | erot = 2.30360204009239 | epot = -22.9672461823823 | etot = -17.5277461793227 -564000 ekin = 2.43468506100309 | erot = 2.37780089042927 | epot = -22.9400399192094 | etot = -18.127553967777 -565000 ekin = 2.74707381978168 | erot = 2.07635638038451 | epot = -22.9404100305402 | etot = -18.116979830374 -566000 ekin = 2.4222424655432 | erot = 2.23675573588529 | epot = -22.964317030412 | etot = -18.3053188289835 -567000 ekin = 2.66075150820169 | erot = 2.00813116398473 | epot = -23.0598382212572 | etot = -18.3909555490708 -568000 ekin = 3.04180913535304 | erot = 1.98452490185762 | epot = -23.1129541055894 | etot = -18.0866200683787 -569000 ekin = 3.57499094364799 | erot = 2.06992850387417 | epot = -23.117960007112 | etot = -17.4730405595898 -570000 ekin = 2.66020768003306 | erot = 2.34012507933247 | epot = -23.1339632056245 | etot = -18.133630446259 -571000 ekin = 1.94924082891001 | erot = 2.84220462440654 | epot = -23.0609933320748 | etot = -18.2695478787583 -572000 ekin = 2.41536650984725 | erot = 2.40871845587551 | epot = -23.0560879925718 | etot = -18.232003026849 -573000 ekin = 1.75696177901838 | erot = 2.31680084915611 | epot = -23.107424588529 | etot = -19.0336619603545 -574000 ekin = 2.1071071848933 | erot = 2.59270710144433 | epot = -23.1966129698341 | etot = -18.4967986834965 -575000 ekin = 2.37668274547159 | erot = 2.79832262601946 | epot = -23.2697902014998 | etot = -18.0947848300088 -576000 ekin = 2.17648663043414 | erot = 3.28534323951364 | epot = -23.3035961850707 | etot = -17.8417663151229 -577000 ekin = 2.48653402473871 | erot = 2.29382004189646 | epot = -23.3348256872303 | etot = -18.5544716205951 -578000 ekin = 2.63497646120015 | erot = 2.38541222697017 | epot = -23.3938829535157 | etot = -18.3734942653454 -579000 ekin = 2.68807604490538 | erot = 1.70832449354964 | epot = -23.3711370904455 | etot = -18.9747365519905 -580000 ekin = 2.35405412912148 | erot = 2.8553242408976 | epot = -23.3804498064804 | etot = -18.1710714364613 -581000 ekin = 2.45622900796811 | erot = 2.60461398742566 | epot = -23.3507481421638 | etot = -18.28990514677 -582000 ekin = 2.33821855888559 | erot = 3.20610340688907 | epot = -23.4193095100182 | etot = -17.8749875442436 -583000 ekin = 1.96183085357235 | erot = 2.81826367270291 | epot = -23.5872275727996 | etot = -18.8071330465243 -584000 ekin = 2.00096559581716 | erot = 1.71662185522173 | epot = -23.6766993596687 | etot = -19.9591119086298 -585000 ekin = 2.2650842350347 | erot = 2.08204874292297 | epot = -23.7234738719865 | etot = -19.3763408940288 -586000 ekin = 2.20207640113325 | erot = 1.96861811478536 | epot = -23.6859240119471 | etot = -19.5152294960285 -587000 ekin = 3.67938790357027 | erot = 1.82484412869377 | epot = -23.6634672548209 | etot = -18.1592352225569 -588000 ekin = 3.48089636122829 | erot = 2.30691916064612 | epot = -23.5643712718911 | etot = -17.7765557500167 -589000 ekin = 2.63030533099327 | erot = 2.9702466869305 | epot = -23.3767694123201 | etot = -17.7762173943963 -590000 ekin = 1.60813837628253 | erot = 2.03263132264272 | epot = -23.1946522249358 | etot = -19.5538825260106 -591000 ekin = 1.81653381805571 | erot = 1.75591263591366 | epot = -23.1302877005862 | etot = -19.5578412466168 -592000 ekin = 2.57247249135485 | erot = 2.59257155085885 | epot = -23.1533569826366 | etot = -17.9883129404229 -593000 ekin = 2.43678836763256 | erot = 1.78797409267748 | epot = -23.1035527853187 | etot = -18.8787903250087 -594000 ekin = 2.12126425466624 | erot = 2.16319102375819 | epot = -23.0537965790237 | etot = -18.7693413005993 -595000 ekin = 2.61494655403376 | erot = 2.04015446622256 | epot = -23.041588630948 | etot = -18.3864876106917 -596000 ekin = 2.58385979830463 | erot = 2.125984026295 | epot = -23.0987578414776 | etot = -18.388914016878 -597000 ekin = 3.0356528884646 | erot = 3.13920569000609 | epot = -23.0959220060406 | etot = -16.92106342757 -598000 ekin = 3.448018111133 | erot = 2.86438132305443 | epot = -23.1524961324829 | etot = -16.8400966982954 -599000 ekin = 2.14568317629689 | erot = 3.49762367929462 | epot = -23.1236320419091 | etot = -17.4803251863176 -600000 ekin = 2.20856388598401 | erot = 2.50873295237986 | epot = -23.1229244675557 | etot = -18.4056276291918 -601000 ekin = 2.82305805419651 | erot = 2.82785171484619 | epot = -23.093817009667 | etot = -17.4429072406243 -602000 ekin = 2.33756515640057 | erot = 2.3814563165261 | epot = -23.0592036595801 | etot = -18.3401821866535 -603000 ekin = 1.93163217766375 | erot = 1.95544716703194 | epot = -22.941151667404 | etot = -19.0540723227083 -604000 ekin = 2.67918576808855 | erot = 3.14415640026539 | epot = -22.9119901406973 | etot = -17.0886479723434 -605000 ekin = 2.72017891571417 | erot = 2.06410352610178 | epot = -22.9250944568005 | etot = -18.1408120149845 -606000 ekin = 2.99653903957879 | erot = 2.03201724640129 | epot = -22.8426486789921 | etot = -17.814092393012 -607000 ekin = 2.88290327274547 | erot = 2.37629823895312 | epot = -22.8265624505584 | etot = -17.5673609388598 -608000 ekin = 3.6564890765792 | erot = 2.46096427245297 | epot = -22.7637531347954 | etot = -16.6462997857633 -609000 ekin = 2.67772613172483 | erot = 2.28052588350936 | epot = -22.784032519386 | etot = -17.8257805041518 -610000 ekin = 2.96660977711584 | erot = 2.13935236193287 | epot = -22.7753012812081 | etot = -17.6693391421594 -611000 ekin = 3.84936812341098 | erot = 2.13515328821562 | epot = -22.7555358965927 | etot = -16.7710144849661 -612000 ekin = 2.85991416578252 | erot = 2.46799936153364 | epot = -22.6670923038619 | etot = -17.3391787765458 -613000 ekin = 2.93458428860956 | erot = 2.15612272200133 | epot = -22.6620509726505 | etot = -17.5713439620396 -614000 ekin = 2.80109550846435 | erot = 2.03413630963325 | epot = -22.735929073337 | etot = -17.9006972552394 -615000 ekin = 2.29275572188425 | erot = 2.37295436060996 | epot = -22.8265717932651 | etot = -18.1608617107709 -616000 ekin = 1.78880182339297 | erot = 2.46512387757483 | epot = -22.9181914142038 | etot = -18.664265713236 -617000 ekin = 2.58548247747108 | erot = 2.53734413400793 | epot = -22.9371325341202 | etot = -17.8143059226412 -618000 ekin = 2.31891017470357 | erot = 2.68587322473765 | epot = -22.8737927646705 | etot = -17.8690093652293 -619000 ekin = 1.95260275466613 | erot = 2.00546202293513 | epot = -22.8346556656307 | etot = -18.8765908880295 -620000 ekin = 2.9312355259843 | erot = 2.17154966265513 | epot = -22.9093263040915 | etot = -17.806541115452 -621000 ekin = 2.92251791603671 | erot = 1.69365790820559 | epot = -22.9491849521548 | etot = -18.3330091279125 -622000 ekin = 2.04583493083921 | erot = 2.52347309118728 | epot = -22.8885087146283 | etot = -18.3192006926018 -623000 ekin = 1.97949309574552 | erot = 3.07796024634624 | epot = -22.899088756596 | etot = -17.8416354145043 -624000 ekin = 2.09648243468335 | erot = 2.65430331108241 | epot = -22.914733999871 | etot = -18.1639482541052 -625000 ekin = 2.53179488470072 | erot = 2.36095144458489 | epot = -22.9722766139489 | etot = -18.0795302846633 -626000 ekin = 2.71471201325311 | erot = 2.038002303651 | epot = -23.0006194176227 | etot = -18.2479051007186 -627000 ekin = 2.22374294193216 | erot = 2.35282114621755 | epot = -22.9588355159151 | etot = -18.3822714277654 -628000 ekin = 2.28003968408293 | erot = 2.28859673286464 | epot = -22.8537881524811 | etot = -18.2851517355335 -629000 ekin = 2.52123014813329 | erot = 1.89624895610832 | epot = -22.7908976494591 | etot = -18.3734185452175 -630000 ekin = 3.09551469183927 | erot = 2.51634259883875 | epot = -22.7156574639271 | etot = -17.1038001732491 -631000 ekin = 2.38491234780997 | erot = 3.31746706623938 | epot = -22.7274824388449 | etot = -17.0251030247955 -632000 ekin = 2.58509546960735 | erot = 2.52764681234154 | epot = -22.6801845001954 | etot = -17.5674422182465 -633000 ekin = 2.43450196234921 | erot = 1.9074646477535 | epot = -22.6545806388637 | etot = -18.312614028761 -634000 ekin = 2.22577935817066 | erot = 2.00781737526926 | epot = -22.5723806994747 | etot = -18.3387839660348 -635000 ekin = 2.21833116743445 | erot = 1.98256884900851 | epot = -22.5422908112103 | etot = -18.3413907947673 -636000 ekin = 2.25207449335774 | erot = 2.77890466668274 | epot = -22.5736742647701 | etot = -17.5426951047296 -637000 ekin = 1.94359576469155 | erot = 2.6121109986752 | epot = -22.6035657643129 | etot = -18.0478590009461 -638000 ekin = 2.53947002676468 | erot = 3.14006412371943 | epot = -22.5826147275244 | etot = -16.9030805770402 -639000 ekin = 2.37745481188141 | erot = 2.49540365345358 | epot = -22.5449630195302 | etot = -17.6721045541952 -640000 ekin = 2.08212454926531 | erot = 2.21940536991445 | epot = -22.453303862966 | etot = -18.1517739437862 -641000 ekin = 2.47971433110368 | erot = 3.55852071727848 | epot = -22.3500233136602 | etot = -16.3117882652781 -642000 ekin = 3.38958957156561 | erot = 2.18184701440171 | epot = -22.2389727056174 | etot = -16.6675361196501 -643000 ekin = 2.84881174665207 | erot = 2.413254877821 | epot = -22.1927147648616 | etot = -16.9306481403886 -644000 ekin = 2.9788163296922 | erot = 1.93799042516405 | epot = -22.1764728944767 | etot = -17.2596661396204 -645000 ekin = 4.12550859701587 | erot = 1.89960014649319 | epot = -22.1706973334318 | etot = -16.1455885899228 -646000 ekin = 2.52696357860359 | erot = 2.00637360005821 | epot = -22.1102258356952 | etot = -17.5768886570333 -647000 ekin = 2.55512268942677 | erot = 2.20922204555245 | epot = -22.1538572894812 | etot = -17.389512554502 -648000 ekin = 3.02957533574521 | erot = 2.11325139659861 | epot = -22.1575349215939 | etot = -17.0147081892501 -649000 ekin = 2.58453912449214 | erot = 3.20631221677863 | epot = -22.1339073532352 | etot = -16.3430560119644 -650000 ekin = 3.77204744414227 | erot = 2.43066777037188 | epot = -22.0837500061792 | etot = -15.8810347916651 -651000 ekin = 3.31369677202991 | erot = 2.36221103045568 | epot = -21.9243902112032 | etot = -16.2484824087176 -652000 ekin = 2.49262898649827 | erot = 3.02155153905954 | epot = -21.7253342697997 | etot = -16.2111537442419 -653000 ekin = 2.82559687485827 | erot = 2.53899564631137 | epot = -21.7211782659414 | etot = -16.3565857447718 -654000 ekin = 2.35170683287638 | erot = 2.15925543988734 | epot = -21.9219546077978 | etot = -17.4109923350341 -655000 ekin = 2.2746913368331 | erot = 2.12498780379593 | epot = -21.9020101665877 | etot = -17.5023310259586 -656000 ekin = 2.33856358324454 | erot = 2.10525554685067 | epot = -21.9227166217961 | etot = -17.4788974917008 -657000 ekin = 2.74434355807405 | erot = 2.19006149870653 | epot = -22.1368388094875 | etot = -17.2024337527069 -658000 ekin = 3.04721032533817 | erot = 2.59752520159664 | epot = -22.2936626687419 | etot = -16.6489271418071 -659000 ekin = 2.86427564828999 | erot = 3.42151988715138 | epot = -22.2986314842237 | etot = -16.0128359487823 -660000 ekin = 2.92506899234012 | erot = 1.63381738879488 | epot = -22.3375917964994 | etot = -17.7787054153644 -661000 ekin = 3.22051797741487 | erot = 1.86658559874782 | epot = -22.4692759662967 | etot = -17.382172390134 -662000 ekin = 3.06008561550976 | erot = 2.20194497946945 | epot = -22.5616874184536 | etot = -17.2996568234744 -663000 ekin = 1.91383924631387 | erot = 2.47155788641765 | epot = -22.6270449564058 | etot = -18.2416478236743 -664000 ekin = 1.43175220258741 | erot = 1.36481827202384 | epot = -22.714938601816 | etot = -19.9183681272047 -665000 ekin = 1.55751729325324 | erot = 2.30904543593978 | epot = -22.7903483651339 | etot = -18.9237856359409 -666000 ekin = 2.44554812999981 | erot = 1.7728381640758 | epot = -22.9292683336281 | etot = -18.7108820395525 -667000 ekin = 2.81292959120154 | erot = 2.33182461186713 | epot = -23.1152300896738 | etot = -17.9704758866051 -668000 ekin = 2.71701517852366 | erot = 3.1927510370022 | epot = -23.1898047541379 | etot = -17.2800385386121 -669000 ekin = 3.4211844979108 | erot = 2.4483988547294 | epot = -23.2367567149657 | etot = -17.3671733623255 -670000 ekin = 2.540272537006 | erot = 1.98108817711494 | epot = -23.1773017073799 | etot = -18.655940993259 -671000 ekin = 2.38054183576284 | erot = 2.98341127846263 | epot = -23.1403357669317 | etot = -17.7763826527062 -672000 ekin = 3.02714775234025 | erot = 2.54429912094893 | epot = -23.1240813931427 | etot = -17.5526345198536 -673000 ekin = 3.42342714962536 | erot = 2.36764796314287 | epot = -23.0365834633316 | etot = -17.2455083505634 -674000 ekin = 3.1787369792725 | erot = 2.10003598211897 | epot = -22.9565366380298 | etot = -17.6777636766383 -675000 ekin = 2.35379506516488 | erot = 1.53509045481238 | epot = -22.8504434741329 | etot = -18.9615579541557 -676000 ekin = 2.44888744246419 | erot = 2.24653163842729 | epot = -22.7725645250621 | etot = -18.0771454441706 -677000 ekin = 2.75831894151647 | erot = 1.93124166774781 | epot = -22.8527844251281 | etot = -18.1632238158638 -678000 ekin = 2.86751481243524 | erot = 1.65310315497864 | epot = -22.8648869805436 | etot = -18.3442690131297 -679000 ekin = 2.34238342331609 | erot = 2.69036620616395 | epot = -22.9330609670147 | etot = -17.9003113375347 -680000 ekin = 2.47092831167294 | erot = 2.90821987338148 | epot = -22.9893989293305 | etot = -17.610250744276 -681000 ekin = 1.90592213851373 | erot = 2.57738203916981 | epot = -22.9226803153478 | etot = -18.4393761376642 -682000 ekin = 2.11776015116235 | erot = 2.69956516894844 | epot = -22.8385618600593 | etot = -18.0212365399485 -683000 ekin = 2.36569744411279 | erot = 2.12377742206911 | epot = -22.7248964050232 | etot = -18.2354215388413 -684000 ekin = 2.87481829504096 | erot = 2.65568540935019 | epot = -22.6557781340276 | etot = -17.1252744296364 -685000 ekin = 3.04590812681261 | erot = 2.17384411148381 | epot = -22.6239841629455 | etot = -17.4042319246491 -686000 ekin = 2.45732454887051 | erot = 2.42727693460545 | epot = -22.5554269158738 | etot = -17.6708254323979 -687000 ekin = 2.74615797772517 | erot = 1.80419114366277 | epot = -22.4906419692597 | etot = -17.9402928478718 -688000 ekin = 1.7920739822545 | erot = 2.04572898801195 | epot = -22.4080555397627 | etot = -18.5702525694962 -689000 ekin = 2.87658871003945 | erot = 1.89509928788519 | epot = -22.4597913998897 | etot = -17.6881034019651 -690000 ekin = 2.12362847773645 | erot = 2.42433705189552 | epot = -22.5737079170673 | etot = -18.0257423874353 -691000 ekin = 2.15963929746743 | erot = 2.52975117929537 | epot = -22.5896382204305 | etot = -17.9002477436677 -692000 ekin = 2.88714768351631 | erot = 2.65189982514091 | epot = -22.4796475018852 | etot = -16.9405999932279 -693000 ekin = 2.30934205113368 | erot = 2.51896960835911 | epot = -22.3454093965687 | etot = -17.5170977370759 -694000 ekin = 2.90083400146798 | erot = 2.34214046553658 | epot = -22.2620689836397 | etot = -17.0190945166351 -695000 ekin = 2.9577943585455 | erot = 2.23887088042094 | epot = -22.303054593607 | etot = -17.1063893546405 -696000 ekin = 2.65803880066321 | erot = 2.33953886943022 | epot = -22.3444459486844 | etot = -17.3468682785909 -697000 ekin = 1.89104688866877 | erot = 1.78290264315477 | epot = -22.3519476787994 | etot = -18.6779981469758 -698000 ekin = 2.22763370474282 | erot = 2.82521193129044 | epot = -22.374966668557 | etot = -17.3221210325237 -699000 ekin = 2.35357258316915 | erot = 2.06864522211151 | epot = -22.302995332199 | etot = -17.8807775269184 -700000 ekin = 2.58206368687336 | erot = 2.33093601350411 | epot = -22.2613878464485 | etot = -17.3483881460711 -701000 ekin = 2.99704307093403 | erot = 1.89954183386767 | epot = -22.3232249760621 | etot = -17.4266400712604 -702000 ekin = 2.67512006336489 | erot = 2.64729282748452 | epot = -22.3604874692709 | etot = -17.0380745784215 -703000 ekin = 2.02348242287829 | erot = 2.03755058248806 | epot = -22.4348344343157 | etot = -18.3738014289493 -704000 ekin = 1.59657624705204 | erot = 1.63613322855987 | epot = -22.4674717825454 | etot = -19.2347623069335 -705000 ekin = 2.34019771505867 | erot = 1.91006554831154 | epot = -22.5441024225864 | etot = -18.2938391592161 -706000 ekin = 2.47926998793354 | erot = 3.26999075651193 | epot = -22.5117539612542 | etot = -16.7624932168087 -707000 ekin = 2.38604341038216 | erot = 2.41699636933021 | epot = -22.604009927914 | etot = -17.8009701482016 -708000 ekin = 1.68115636633466 | erot = 2.34002138995268 | epot = -22.7466665621618 | etot = -18.7254888058744 -709000 ekin = 1.80992626994918 | erot = 2.57911114058356 | epot = -23.0637398035031 | etot = -18.6747023929704 -710000 ekin = 2.07665974484992 | erot = 1.83617776589231 | epot = -23.1977961917903 | etot = -19.2849586810481 -711000 ekin = 1.95352231029107 | erot = 2.41454578486037 | epot = -23.2358193849337 | etot = -18.8677512897822 -712000 ekin = 2.13370686414587 | erot = 1.78661700982467 | epot = -23.2645434465923 | etot = -19.3442195726217 -713000 ekin = 2.90695161716251 | erot = 1.55091931636559 | epot = -23.1835772351912 | etot = -18.7257063016631 -714000 ekin = 2.06629801094757 | erot = 1.86611085535956 | epot = -23.2239032864041 | etot = -19.2914944200969 -715000 ekin = 2.52903922778277 | erot = 1.94261958015835 | epot = -23.1658397986034 | etot = -18.6941809906622 -716000 ekin = 3.03498992772823 | erot = 2.21064066235538 | epot = -23.2216970852983 | etot = -17.9760664952147 -717000 ekin = 3.07971375394894 | erot = 2.47094593918087 | epot = -23.3639588975855 | etot = -17.8132992044557 -718000 ekin = 3.49703192209654 | erot = 2.27170758510088 | epot = -23.4199184473786 | etot = -17.6511789401811 -719000 ekin = 4.06139770605771 | erot = 3.10418818480813 | epot = -23.4072026156126 | etot = -16.2416167247468 -720000 ekin = 2.49828440590245 | erot = 1.90909738802778 | epot = -23.262316602338 | etot = -18.8549348084078 -721000 ekin = 2.57931762358207 | erot = 1.98570897250437 | epot = -23.1440560046385 | etot = -18.579029408552 -722000 ekin = 2.01081836336836 | erot = 2.2747167647488 | epot = -23.1040519922181 | etot = -18.8185168641009 -723000 ekin = 2.44097316114449 | erot = 2.07630856281912 | epot = -23.1828606158314 | etot = -18.6655788918678 -724000 ekin = 1.90797367222605 | erot = 1.93592443836535 | epot = -23.2376437089983 | etot = -19.3937455984069 -725000 ekin = 2.19373210936071 | erot = 2.80513028222362 | epot = -23.2888134461385 | etot = -18.2899510545542 -726000 ekin = 2.2764864004673 | erot = 2.54378150467671 | epot = -23.3354979947709 | etot = -18.5152300896268 -727000 ekin = 1.72219216954142 | erot = 2.62563304726333 | epot = -23.3703740298761 | etot = -19.0225488130713 -728000 ekin = 2.25087046178847 | erot = 3.59486012962608 | epot = -23.435416924773 | etot = -17.5896863333584 -729000 ekin = 2.68839033328484 | erot = 1.72111131116557 | epot = -23.4784810452544 | etot = -19.0689794008039 -730000 ekin = 2.5329756962683 | erot = 2.7666773813211 | epot = -23.4899025882625 | etot = -18.1902495106731 -731000 ekin = 2.6760609901083 | erot = 2.04579712240261 | epot = -23.5241973416199 | etot = -18.802339229109 -732000 ekin = 2.77848516459028 | erot = 1.88432734797838 | epot = -23.5774208145874 | etot = -18.9146083020187 -733000 ekin = 2.18895381088671 | erot = 2.63471719118119 | epot = -23.6107634586383 | etot = -18.7870924565704 -734000 ekin = 1.69467760927658 | erot = 2.30338410687055 | epot = -23.5936446347431 | etot = -19.595582918596 -735000 ekin = 2.17749689272956 | erot = 2.71618098412724 | epot = -23.5330417303215 | etot = -18.6393638534647 -736000 ekin = 2.29375858428166 | erot = 1.1740900723812 | epot = -23.503450790287 | etot = -20.0356021336242 -737000 ekin = 2.20827752624533 | erot = 3.11531250945766 | epot = -23.4552023795231 | etot = -18.1316123438201 -738000 ekin = 1.72303720787712 | erot = 2.28747842674015 | epot = -23.3309270174989 | etot = -19.3204113828816 -739000 ekin = 1.39492824364512 | erot = 2.17488386602882 | epot = -23.28548996576 | etot = -19.7156778560861 -740000 ekin = 1.90426261774289 | erot = 2.27825159935278 | epot = -23.2514184467463 | etot = -19.0689042296506 -741000 ekin = 2.02024508457136 | erot = 2.72073546284876 | epot = -23.1876217096301 | etot = -18.4466411622099 -742000 ekin = 1.97487019042321 | erot = 1.87541960482772 | epot = -23.0929182320365 | etot = -19.2426284367856 -743000 ekin = 1.96486238454688 | erot = 2.76982785281128 | epot = -22.9318899502109 | etot = -18.1971997128528 -744000 ekin = 2.04909521933131 | erot = 2.34373814592941 | epot = -22.8510525613065 | etot = -18.4582191960458 -745000 ekin = 1.66771130319646 | erot = 1.87270341329448 | epot = -22.7977076876185 | etot = -19.2572929711276 -746000 ekin = 2.11650515037838 | erot = 2.03542197982564 | epot = -22.7785820280378 | etot = -18.6266548978338 -747000 ekin = 3.07964448387158 | erot = 1.66910106460583 | epot = -22.8037757029139 | etot = -18.0550301544365 -748000 ekin = 3.03811477337698 | erot = 1.85631102018694 | epot = -22.8436239146773 | etot = -17.9491981211133 -749000 ekin = 2.53753852426481 | erot = 2.01199117356573 | epot = -22.860297041716 | etot = -18.3107673438855 -750000 ekin = 2.77210902960465 | erot = 2.32628560304478 | epot = -22.9528220918576 | etot = -17.8544274592082 -751000 ekin = 2.52040431872467 | erot = 2.34903725042469 | epot = -23.0127359055533 | etot = -18.1432943364039 -752000 ekin = 2.46408285580806 | erot = 1.68868786663082 | epot = -22.9901282704654 | etot = -18.8373575480265 -753000 ekin = 2.47364326188914 | erot = 1.55776271670366 | epot = -23.1135680684223 | etot = -19.0821620898295 -754000 ekin = 2.5278916038673 | erot = 2.29496804643662 | epot = -23.2403939606523 | etot = -18.4175343103483 -755000 ekin = 1.52934303772527 | erot = 2.21322404979637 | epot = -23.262110017443 | etot = -19.5195429299214 -756000 ekin = 2.10423967353423 | erot = 2.40303050505255 | epot = -23.1685739957517 | etot = -18.6613038171649 -757000 ekin = 2.92559629660516 | erot = 2.0691293568206 | epot = -23.1502917576405 | etot = -18.1555661042147 -758000 ekin = 2.37300490719645 | erot = 2.51363215153151 | epot = -23.0495756460038 | etot = -18.1629385872758 -759000 ekin = 2.6014595730178 | erot = 2.39657042348208 | epot = -22.9025259489071 | etot = -17.9044959524072 -760000 ekin = 3.23086874355225 | erot = 2.77072134903012 | epot = -22.8089299952235 | etot = -16.8073399026412 -761000 ekin = 3.41475369307092 | erot = 1.70180532416599 | epot = -22.7404708369396 | etot = -17.6239118197027 -762000 ekin = 3.40874473404401 | erot = 2.52147443954634 | epot = -22.5276669204419 | etot = -16.5974477468515 -763000 ekin = 2.64281892112082 | erot = 1.82464895439093 | epot = -22.3890167593186 | etot = -17.9215488838069 -764000 ekin = 2.38098664175603 | erot = 2.71455563654527 | epot = -22.2309521785191 | etot = -17.1354099002178 -765000 ekin = 2.24221473762586 | erot = 1.94826539133556 | epot = -22.122583392123 | etot = -17.9321032631616 -766000 ekin = 2.50645584526003 | erot = 1.96129579948818 | epot = -21.9857907119498 | etot = -17.5180390672015 -767000 ekin = 2.34028568638226 | erot = 2.64592471376141 | epot = -21.9051815399867 | etot = -16.918971139843 -768000 ekin = 1.86752761821211 | erot = 2.06138447840236 | epot = -21.8874171216963 | etot = -17.9585050250818 -769000 ekin = 3.03590459157853 | erot = 2.66440802561784 | epot = -21.8247140853503 | etot = -16.124401468154 -770000 ekin = 2.42567220683552 | erot = 1.97830158892933 | epot = -21.8110526122117 | etot = -17.4070788164468 -771000 ekin = 2.20056711884501 | erot = 2.53255190976195 | epot = -21.7341162461991 | etot = -17.0009972175921 -772000 ekin = 2.75016173617492 | erot = 1.98403019503999 | epot = -21.8164316952287 | etot = -17.0822397640138 -773000 ekin = 2.14723076845117 | erot = 2.41512334908793 | epot = -21.9576017041203 | etot = -17.3952475865812 -774000 ekin = 2.20536023895281 | erot = 1.98379412617599 | epot = -22.043759647449 | etot = -17.8546052823202 -775000 ekin = 2.53158393271132 | erot = 2.8225938280108 | epot = -22.2469056379858 | etot = -16.8927278772637 -776000 ekin = 3.15988726149912 | erot = 2.46223044860468 | epot = -22.4204382258798 | etot = -16.798320515776 -777000 ekin = 1.91542872566335 | erot = 1.75408058586262 | epot = -22.4517075164596 | etot = -18.7821982049336 -778000 ekin = 2.94665474162607 | erot = 2.31805831302194 | epot = -22.4632153304498 | etot = -17.1985022758018 -779000 ekin = 3.10970934270731 | erot = 2.04446179405629 | epot = -22.4851490287702 | etot = -17.3309778920066 -780000 ekin = 2.85215832341045 | erot = 3.13312086675091 | epot = -22.4501531708741 | etot = -16.4648739807127 -781000 ekin = 2.36733074493229 | erot = 3.56399648845806 | epot = -22.4171363625471 | etot = -16.4858091291567 -782000 ekin = 2.32796510372074 | erot = 2.86343667143255 | epot = -22.3438054250098 | etot = -17.1524036498565 -783000 ekin = 1.86439500745061 | erot = 3.05233385447291 | epot = -22.2079509833896 | etot = -17.2912221214661 -784000 ekin = 2.05476588420882 | erot = 2.29789997988689 | epot = -22.1006364427793 | etot = -17.7479705786836 -785000 ekin = 2.03879516593738 | erot = 2.15052527915338 | epot = -22.0056061371158 | etot = -17.816285692025 -786000 ekin = 2.3752160296601 | erot = 2.32156698168742 | epot = -21.9727988200248 | etot = -17.2760158086773 -787000 ekin = 2.76686314352376 | erot = 2.23625261993099 | epot = -21.8969600931556 | etot = -16.8938443297008 -788000 ekin = 2.13318993659091 | erot = 2.25162748275281 | epot = -21.8604178455632 | etot = -17.4756004262194 -789000 ekin = 1.98216852118508 | erot = 1.98058785261598 | epot = -21.844134033761 | etot = -17.8813776599599 -790000 ekin = 1.67847851427146 | erot = 1.42560334440858 | epot = -21.941301490604 | etot = -18.837219631924 -791000 ekin = 2.12689982203095 | erot = 2.53200907087448 | epot = -22.0864434478656 | etot = -17.4275345549602 -792000 ekin = 1.72797703494859 | erot = 2.22448376175168 | epot = -22.1854190028922 | etot = -18.2329582061919 -793000 ekin = 3.18409314211953 | erot = 1.94056710411296 | epot = -22.3760603901177 | etot = -17.2514001438852 -794000 ekin = 2.49071782059139 | erot = 3.01186430180266 | epot = -22.4315505782774 | etot = -16.9289684558833 -795000 ekin = 2.89844296027926 | erot = 3.07659510288655 | epot = -22.5164404652995 | etot = -16.5414024021337 -796000 ekin = 2.32845268798927 | erot = 1.62708270564126 | epot = -22.5660647482766 | etot = -18.6105293546461 -797000 ekin = 2.20766900620157 | erot = 3.6597733457204 | epot = -22.5351911425215 | etot = -16.6677487905995 -798000 ekin = 2.12139450500735 | erot = 2.94419809776829 | epot = -22.53586560158 | etot = -17.4702729988044 -799000 ekin = 2.48452434226029 | erot = 2.7415786036137 | epot = -22.4941328101442 | etot = -17.2680298642702 -800000 ekin = 2.17521613585505 | erot = 2.96480330538541 | epot = -22.3818079549674 | etot = -17.2417885137269 -801000 ekin = 2.54690065539559 | erot = 2.74966931670846 | epot = -22.3008594124712 | etot = -17.0042894403671 -802000 ekin = 3.02823775407486 | erot = 2.8915936784506 | epot = -22.2024149184001 | etot = -16.2825834858746 -803000 ekin = 2.21042161290743 | erot = 2.51594019231142 | epot = -22.1069208353333 | etot = -17.3805590301145 -804000 ekin = 2.91061289296152 | erot = 1.5830418961718 | epot = -22.0839512655924 | etot = -17.5902964764591 -805000 ekin = 2.67762522194669 | erot = 3.06970455948968 | epot = -22.0793101970619 | etot = -16.3319804156255 -806000 ekin = 2.75979804034939 | erot = 2.2176860954027 | epot = -22.0549669082474 | etot = -17.0774827724953 -807000 ekin = 2.11041519443391 | erot = 2.83915265443807 | epot = -22.1073292774231 | etot = -17.1577614285511 -808000 ekin = 1.84392510139081 | erot = 2.29797054411878 | epot = -22.0753255923415 | etot = -17.9334299468319 -809000 ekin = 1.93171652686567 | erot = 1.94021167949754 | epot = -22.0668297694372 | etot = -18.194901563074 -810000 ekin = 1.97774334424761 | erot = 2.6472977913531 | epot = -22.1020544833021 | etot = -17.4770133477014 -811000 ekin = 2.2417092413671 | erot = 1.75505259459069 | epot = -22.1062654329495 | etot = -18.1095035969917 -812000 ekin = 2.49053159164605 | erot = 2.33986799245713 | epot = -22.124141511127 | etot = -17.2937419270238 -813000 ekin = 3.01755249739549 | erot = 2.24004680047387 | epot = -22.1167722656682 | etot = -16.8591729677989 -814000 ekin = 2.86045886242639 | erot = 2.24119269343823 | epot = -22.1084535534804 | etot = -17.0068019976158 -815000 ekin = 2.57503557502156 | erot = 2.76212054641368 | epot = -21.9950519676046 | etot = -16.6578958461694 -816000 ekin = 2.19961906931023 | erot = 2.59194277056134 | epot = -22.0843443380244 | etot = -17.2927824981528 -817000 ekin = 1.75062364873707 | erot = 2.66165019507354 | epot = -22.3739862599355 | etot = -17.9617124161249 -818000 ekin = 2.24809257416679 | erot = 2.59026399650675 | epot = -22.5610524731389 | etot = -17.7226959024654 -819000 ekin = 2.12537334404071 | erot = 2.59618311382673 | epot = -22.5606510650104 | etot = -17.839094607143 -820000 ekin = 1.93414650390356 | erot = 2.29085663493509 | epot = -22.4839314706954 | etot = -18.2589283318568 -821000 ekin = 2.11382182469737 | erot = 2.38685226676536 | epot = -22.47627897247 | etot = -17.9756048810073 -822000 ekin = 2.2613431095799 | erot = 2.12056938305333 | epot = -22.370909843474 | etot = -17.9889973508408 -823000 ekin = 2.31560863750917 | erot = 2.60350436456086 | epot = -22.4988996092736 | etot = -17.5797866072036 -824000 ekin = 1.73697879038959 | erot = 1.5185057021212 | epot = -22.6200401147494 | etot = -19.3645556222386 -825000 ekin = 1.63614248894086 | erot = 1.97731468932685 | epot = -22.6198150724223 | etot = -19.0063578941546 -826000 ekin = 2.00841233147246 | erot = 2.17850248200248 | epot = -22.5466518143203 | etot = -18.3597370008454 -827000 ekin = 2.18457105279113 | erot = 2.44711764942285 | epot = -22.4005870169979 | etot = -17.7688983147839 -828000 ekin = 1.91039404464085 | erot = 2.73449242191012 | epot = -22.3948651441296 | etot = -17.7499786775786 -829000 ekin = 2.07228257188588 | erot = 2.97134747466499 | epot = -22.4347910090961 | etot = -17.3911609625452 -830000 ekin = 1.99293621346915 | erot = 2.15765133255911 | epot = -22.4843800017124 | etot = -18.3337924556842 -831000 ekin = 2.33241187954984 | erot = 2.37634533076884 | epot = -22.5757045912718 | etot = -17.8669473809531 -832000 ekin = 2.02856108052035 | erot = 1.94729581180225 | epot = -22.6670251626246 | etot = -18.691168270302 -833000 ekin = 2.28623411522758 | erot = 2.15108044390973 | epot = -22.7566850878713 | etot = -18.319370528734 -834000 ekin = 2.12105013529711 | erot = 1.5116778668129 | epot = -22.7735851481702 | etot = -19.1408571460602 -835000 ekin = 2.88531776933573 | erot = 2.74027641398136 | epot = -22.8585330533172 | etot = -17.2329388700001 -836000 ekin = 3.32070208623905 | erot = 2.42231134749978 | epot = -22.8959107751695 | etot = -17.1528973414306 -837000 ekin = 2.74149226799164 | erot = 2.32127198719276 | epot = -22.8906677110002 | etot = -17.8279034558158 -838000 ekin = 3.13302338440878 | erot = 3.19829232559053 | epot = -22.9166668544453 | etot = -16.585351144446 -839000 ekin = 2.73522885875602 | erot = 2.61100294075548 | epot = -22.8499426413711 | etot = -17.5037108418596 -840000 ekin = 2.97139629828009 | erot = 1.43157972743722 | epot = -22.7763904271576 | etot = -18.3734144014403 -841000 ekin = 2.9571795545775 | erot = 2.67280681737836 | epot = -22.7408850128302 | etot = -17.1108986408743 -842000 ekin = 2.17222575948606 | erot = 2.30478646820068 | epot = -22.7382440804492 | etot = -18.2612318527624 -843000 ekin = 2.83292824269634 | erot = 2.04165126380544 | epot = -22.7426687858571 | etot = -17.8680892793554 -844000 ekin = 2.95938970875204 | erot = 1.50198210425589 | epot = -22.783719790782 | etot = -18.3223479777741 -845000 ekin = 3.16076837184522 | erot = 2.28216144351779 | epot = -22.7913524647186 | etot = -17.3484226493555 -846000 ekin = 3.3398977708405 | erot = 2.53602189023877 | epot = -22.7943227793905 | etot = -16.9184031183113 -847000 ekin = 2.14145435242079 | erot = 2.75036267291773 | epot = -22.7255800042885 | etot = -17.83376297895 -848000 ekin = 2.48912550447967 | erot = 2.81875176956459 | epot = -22.5834297802211 | etot = -17.2755525061768 -849000 ekin = 1.98023552181666 | erot = 2.5692134285068 | epot = -22.4587431120173 | etot = -17.9092941616939 -850000 ekin = 2.0475383789703 | erot = 1.80627608629883 | epot = -22.442868440532 | etot = -18.5890539752628 -851000 ekin = 2.09704360250612 | erot = 1.85768640504848 | epot = -22.4344168330881 | etot = -18.4796868255335 -852000 ekin = 1.70813487206096 | erot = 1.42387059402563 | epot = -22.3764553852037 | etot = -19.2444499191171 -853000 ekin = 2.00140314580349 | erot = 3.04689599134399 | epot = -22.4103147041128 | etot = -17.3620155669653 -854000 ekin = 3.02149896921022 | erot = 2.22990677084323 | epot = -22.4965128093929 | etot = -17.2451070693394 -855000 ekin = 2.19607047478225 | erot = 2.83672007906388 | epot = -22.5083573431917 | etot = -17.4755667893456 -856000 ekin = 2.44947669543341 | erot = 1.52884872890501 | epot = -22.4898047833717 | etot = -18.5114793590332 -857000 ekin = 2.53345481305323 | erot = 2.80399799726174 | epot = -22.39864736443 | etot = -17.061194554115 -858000 ekin = 2.20266598505728 | erot = 2.82477658278041 | epot = -22.322749893257 | etot = -17.2953073254193 -859000 ekin = 2.30655855498922 | erot = 2.31428920065484 | epot = -22.299458676259 | etot = -17.6786109206149 -860000 ekin = 1.99697183524065 | erot = 1.95028062775308 | epot = -22.3156691349687 | etot = -18.3684166719749 -861000 ekin = 2.69687116915107 | erot = 2.24433771449493 | epot = -22.3086232893581 | etot = -17.3674144057121 -862000 ekin = 2.86022987586877 | erot = 2.41684736135787 | epot = -22.2874375572893 | etot = -17.0103603200626 -863000 ekin = 2.60871204568914 | erot = 3.3557366458487 | epot = -22.2313024399491 | etot = -16.2668537484113 -864000 ekin = 2.90978326967391 | erot = 2.29745178043259 | epot = -22.1985713670251 | etot = -16.9913363169186 -865000 ekin = 1.92892881804686 | erot = 2.15731715168145 | epot = -22.0984656787339 | etot = -18.0122197090056 -866000 ekin = 1.96990768776308 | erot = 1.64764578107637 | epot = -21.9980087709689 | etot = -18.3804553021294 -867000 ekin = 1.75218832670564 | erot = 3.37220276943672 | epot = -21.9060579112704 | etot = -16.781666815128 -868000 ekin = 1.82818126605702 | erot = 2.79449094294287 | epot = -21.9401796601767 | etot = -17.3175074511768 -869000 ekin = 2.38095838431442 | erot = 2.38587739965205 | epot = -22.0329803939138 | etot = -17.2661446099473 -870000 ekin = 1.91334960398162 | erot = 3.22058637313173 | epot = -22.0372634175766 | etot = -16.9033274404632 -871000 ekin = 3.11762256076551 | erot = 2.95337521110721 | epot = -21.9585521021423 | etot = -15.8875543302696 -872000 ekin = 2.97995457097216 | erot = 1.38589789821627 | epot = -21.8388140547637 | etot = -17.4729615855753 -873000 ekin = 2.75063242740213 | erot = 2.24384409185972 | epot = -21.7621446383558 | etot = -16.767668119094 -874000 ekin = 2.42548187796032 | erot = 2.11160399589529 | epot = -21.6726796153781 | etot = -17.1355937415225 -875000 ekin = 2.99029080863986 | erot = 2.74119845235593 | epot = -21.6681717382462 | etot = -15.9366824772504 -876000 ekin = 2.13275197859305 | erot = 2.233203194222 | epot = -21.6687594523732 | etot = -17.3028042795581 -877000 ekin = 1.83070162423874 | erot = 1.6010526911626 | epot = -21.6263742280813 | etot = -18.19461991268 -878000 ekin = 2.01997494895548 | erot = 2.72070409004295 | epot = -21.632105565574 | etot = -16.8914265265756 -879000 ekin = 1.43444833027133 | erot = 2.17422677437648 | epot = -21.5501867528963 | etot = -17.9415116482485 -880000 ekin = 2.09181862571921 | erot = 2.57771231025419 | epot = -21.4847603093162 | etot = -16.8152293733428 -881000 ekin = 1.54081572899847 | erot = 1.98591498012594 | epot = -21.5197472943257 | etot = -17.9930165852013 -882000 ekin = 2.2061903789583 | erot = 2.64808794630213 | epot = -21.6149395754995 | etot = -16.760661250239 -883000 ekin = 2.22398786469444 | erot = 2.23146516226547 | epot = -21.6814015671086 | etot = -17.2259485401487 -884000 ekin = 2.78668802039765 | erot = 2.10130089852047 | epot = -21.7272273228039 | etot = -16.8392384038858 -885000 ekin = 1.92361997638943 | erot = 1.77572378933155 | epot = -21.7696517903878 | etot = -18.0703080246668 -886000 ekin = 1.99836032534883 | erot = 3.11596676947403 | epot = -21.7879382713548 | etot = -16.673611176532 -887000 ekin = 1.98879909318866 | erot = 2.81589132946027 | epot = -21.7923091863043 | etot = -16.9876187636554 -888000 ekin = 1.92041141945741 | erot = 2.3252911526479 | epot = -21.8607011941373 | etot = -17.614998622032 -889000 ekin = 1.8806357075667 | erot = 2.46119753007268 | epot = -21.9506056361693 | etot = -17.6087723985299 -890000 ekin = 1.86005551534237 | erot = 2.25705356539098 | epot = -22.0523870894554 | etot = -17.9352780087221 -891000 ekin = 2.60384568426052 | erot = 2.35330960558484 | epot = -22.1900620535717 | etot = -17.2329067637263 -892000 ekin = 2.68682478776143 | erot = 2.69192226449536 | epot = -22.2913421142228 | etot = -16.9125950619661 -893000 ekin = 2.17360632388892 | erot = 2.98553431183659 | epot = -22.2913111245685 | etot = -17.132170488843 -894000 ekin = 2.52600330506545 | erot = 2.45861329518365 | epot = -22.2813523194117 | etot = -17.2967357191626 -895000 ekin = 2.51964265942842 | erot = 2.458508768977 | epot = -22.3090530666537 | etot = -17.3309016382482 -896000 ekin = 1.83970949418621 | erot = 2.7876698428861 | epot = -22.2816769795447 | etot = -17.6542976424724 -897000 ekin = 2.36177466310812 | erot = 2.0208895092276 | epot = -22.2244555724411 | etot = -17.8417914001054 -898000 ekin = 2.11475930620727 | erot = 1.90142689771282 | epot = -22.1399515435435 | etot = -18.1237653396234 -899000 ekin = 2.62628238826603 | erot = 2.33607509693707 | epot = -22.040854543184 | etot = -17.0784970579809 -900000 ekin = 2.1134311489616 | erot = 2.28923041198217 | epot = -22.042922147544 | etot = -17.6402605866003 -901000 ekin = 1.9156742929676 | erot = 1.81441237665855 | epot = -22.0776682049659 | etot = -18.3475815353397 -902000 ekin = 2.56902181313363 | erot = 2.49856756454338 | epot = -22.0065137105888 | etot = -16.9389243329118 -903000 ekin = 1.85774740371253 | erot = 2.17490444163848 | epot = -21.9440961512363 | etot = -17.9114443058853 -904000 ekin = 1.86493397406833 | erot = 2.32873873815716 | epot = -21.8931358584844 | etot = -17.6994631462589 -905000 ekin = 2.31979070947169 | erot = 2.14360558294755 | epot = -21.824385320242 | etot = -17.3609890278228 -906000 ekin = 2.49844805906095 | erot = 2.24842339845928 | epot = -21.8343155675942 | etot = -17.087444110074 -907000 ekin = 4.2050069684007 | erot = 2.50213003512293 | epot = -21.926981437738 | etot = -15.2198444342144 -908000 ekin = 3.27384188266606 | erot = 2.113986364986 | epot = -22.0851390841283 | etot = -16.6973108364762 -909000 ekin = 2.63126156907554 | erot = 1.92589592890071 | epot = -22.2067426627273 | etot = -17.649585164751 -910000 ekin = 2.59247391196527 | erot = 2.91530974700789 | epot = -22.3083595488238 | etot = -16.8005758898507 -911000 ekin = 2.58542931349158 | erot = 4.35273181589072 | epot = -22.3703725466068 | etot = -15.4322114172245 -912000 ekin = 3.05788115941417 | erot = 3.70629270837706 | epot = -22.3924331468687 | etot = -15.6282592790774 -913000 ekin = 2.82179099955174 | erot = 2.17271040546975 | epot = -22.3592523787226 | etot = -17.3647509737011 -914000 ekin = 2.15502438011904 | erot = 1.21668409626845 | epot = -22.2678100512732 | etot = -18.8961015748857 -915000 ekin = 1.59606663662058 | erot = 2.96270026674799 | epot = -22.1740650061606 | etot = -17.615298102792 -916000 ekin = 2.59113116114426 | erot = 3.74925276784446 | epot = -22.2376802645764 | etot = -15.8972963355877 -917000 ekin = 3.04931771481537 | erot = 2.87183708314021 | epot = -22.2631766381559 | etot = -16.3420218402004 -918000 ekin = 2.92188996322642 | erot = 2.63336986904281 | epot = -22.2586011448583 | etot = -16.7033413125891 -919000 ekin = 3.21078589975638 | erot = 2.75946192406924 | epot = -22.2354679015341 | etot = -16.2652200777085 -920000 ekin = 2.28588196467068 | erot = 2.37332214874002 | epot = -22.2033589800159 | etot = -17.5441548666052 -921000 ekin = 2.38962275209347 | erot = 2.43661594631483 | epot = -22.1850468087942 | etot = -17.3588081103859 -922000 ekin = 2.30444121290069 | erot = 2.41446680487179 | epot = -22.1364838134968 | etot = -17.4175757957243 -923000 ekin = 2.49328668364371 | erot = 2.66692739305866 | epot = -22.1214525565084 | etot = -16.961238479806 -924000 ekin = 1.53749552443357 | erot = 2.96826070169594 | epot = -22.0894201538095 | etot = -17.58366392768 -925000 ekin = 1.85840160112661 | erot = 1.96300614534087 | epot = -22.0261080308484 | etot = -18.2047002843809 -926000 ekin = 1.36444139420093 | erot = 2.1171911056521 | epot = -22.0105169062661 | etot = -18.5288844064131 -927000 ekin = 2.55080456695379 | erot = 2.08771192494034 | epot = -22.0296775970306 | etot = -17.3911611051365 -928000 ekin = 2.08687563155734 | erot = 2.73937352627042 | epot = -22.0655254209395 | etot = -17.2392762631117 -929000 ekin = 1.85842465674464 | erot = 1.85229951899858 | epot = -22.161879510768 | etot = -18.4511553350248 -930000 ekin = 1.98312460976539 | erot = 2.1107410982594 | epot = -22.14836282055 | etot = -18.0544971125252 -931000 ekin = 2.44403538776918 | erot = 1.87099700190232 | epot = -22.0455015122594 | etot = -17.7304691225879 -932000 ekin = 2.7450847259232 | erot = 2.34428750425033 | epot = -22.0610452671158 | etot = -16.9716730369423 -933000 ekin = 3.03611053551161 | erot = 2.51768120120295 | epot = -21.9625013660046 | etot = -16.4087096292901 -934000 ekin = 2.94656859108538 | erot = 2.48807299457996 | epot = -21.861427363924 | etot = -16.4267857782587 -935000 ekin = 2.79276097099932 | erot = 2.14683659927043 | epot = -21.8273092000012 | etot = -16.8877116297315 -936000 ekin = 2.97178317336133 | erot = 2.07585468409967 | epot = -21.8285263420326 | etot = -16.7808884845716 -937000 ekin = 3.04678623330025 | erot = 2.3469475727902 | epot = -21.7540111620946 | etot = -16.3602773560041 -938000 ekin = 2.98751343731959 | erot = 2.36094469095133 | epot = -21.6698990656412 | etot = -16.3214409373703 -939000 ekin = 2.58148991378899 | erot = 2.28540307033942 | epot = -21.641624391377 | etot = -16.7747314072486 -940000 ekin = 2.64449140269543 | erot = 2.76444805229845 | epot = -21.5519193090555 | etot = -16.1429798540616 -941000 ekin = 2.27119597888968 | erot = 2.6047011226429 | epot = -21.4613787017959 | etot = -16.5854816002633 -942000 ekin = 1.87372343217533 | erot = 2.80846718394805 | epot = -21.3627475231486 | etot = -16.6805569070252 -943000 ekin = 2.47144243861285 | erot = 2.33780411758964 | epot = -21.3635196463293 | etot = -16.5542730901269 -944000 ekin = 2.13395812695593 | erot = 1.92152946754219 | epot = -21.3250397924826 | etot = -17.2695521979844 -945000 ekin = 2.55906013749132 | erot = 2.2064112111687 | epot = -21.3688330068161 | etot = -16.6033616581561 -946000 ekin = 2.36057360323902 | erot = 2.87561909021941 | epot = -21.3642087487724 | etot = -16.128016055314 -947000 ekin = 2.0664007802554 | erot = 1.8712733843037 | epot = -21.3615863875836 | etot = -17.4239122230245 -948000 ekin = 1.84827298766581 | erot = 1.37746869479931 | epot = -21.4042186851624 | etot = -18.1784770026972 -949000 ekin = 1.76268582715986 | erot = 2.31704980534492 | epot = -21.4240851264671 | etot = -17.3443494939624 -950000 ekin = 1.71596526195605 | erot = 2.24238613701562 | epot = -21.4136184248624 | etot = -17.4552670258908 -951000 ekin = 1.97739431794919 | erot = 2.32356723589743 | epot = -21.4746626443703 | etot = -17.1737010905236 -952000 ekin = 2.93969915889367 | erot = 2.72641565709973 | epot = -21.5183559681327 | etot = -15.8522411521393 -953000 ekin = 2.94576770934606 | erot = 2.38856498634115 | epot = -21.5141407104899 | etot = -16.1798080148027 -954000 ekin = 3.09120782928501 | erot = 1.98547863545544 | epot = -21.4220978424351 | etot = -16.3454113776947 -955000 ekin = 3.57635302907509 | erot = 2.07344226252239 | epot = -21.3055276294275 | etot = -15.65573233783 -956000 ekin = 2.96199697760255 | erot = 3.68176573533001 | epot = -21.1569123839441 | etot = -14.5131496710115 -957000 ekin = 2.99343140156395 | erot = 2.6641673976979 | epot = -20.9767503534011 | etot = -15.3191515541393 -958000 ekin = 2.66519710291016 | erot = 2.94296730915348 | epot = -20.778322783175 | etot = -15.1701583711114 -959000 ekin = 1.92859078964251 | erot = 2.44737003089627 | epot = -20.7022563699757 | etot = -16.3262955494369 -960000 ekin = 1.49451727360012 | erot = 3.13583888779427 | epot = -20.7118848436939 | etot = -16.0815286822995 -961000 ekin = 1.95030797402212 | erot = 2.08601754519332 | epot = -20.7116280307748 | etot = -16.6753025115593 -962000 ekin = 2.02519672504697 | erot = 1.8993614904036 | epot = -20.7772856698007 | etot = -16.8527274543501 -963000 ekin = 1.81866098250674 | erot = 2.47413067985077 | epot = -20.8446590259958 | etot = -16.5518673636383 -964000 ekin = 2.82274927013719 | erot = 2.43518028535965 | epot = -20.9038261011269 | etot = -15.64589654563 -965000 ekin = 2.55107687208175 | erot = 2.29878175210651 | epot = -20.9717669792334 | etot = -16.1219083550452 -966000 ekin = 2.1200913755337 | erot = 2.2846988725502 | epot = -21.0606259488472 | etot = -16.6558357007633 -967000 ekin = 1.58229605946639 | erot = 3.55757301639252 | epot = -21.1224849810159 | etot = -15.982615905157 -968000 ekin = 1.95011274740584 | erot = 2.3752003899703 | epot = -21.1147445818894 | etot = -16.7894314445132 -969000 ekin = 2.19259033480515 | erot = 2.45911844664679 | epot = -21.0841141670188 | etot = -16.4324053855669 -970000 ekin = 1.87048608890169 | erot = 2.95646346755995 | epot = -21.0142741201673 | etot = -16.1873245637056 -971000 ekin = 1.950153162929 | erot = 3.0717285905854 | epot = -20.9854323440231 | etot = -15.9635505905087 -972000 ekin = 1.93197938125398 | erot = 2.56232300543577 | epot = -20.9700672251306 | etot = -16.4757648384409 -973000 ekin = 2.21536036218028 | erot = 2.92680374210101 | epot = -20.9735070987956 | etot = -15.8313429945143 -974000 ekin = 2.53787477442507 | erot = 2.68950390909793 | epot = -20.9249780227203 | etot = -15.6975993391973 -975000 ekin = 3.3832404833891 | erot = 2.33888514036507 | epot = -20.8975294326534 | etot = -15.1754038088992 -976000 ekin = 2.84644457799265 | erot = 3.11578234174529 | epot = -20.8919958508098 | etot = -14.9297689310719 -977000 ekin = 2.71728271399263 | erot = 2.50842582300821 | epot = -20.8689034899506 | etot = -15.6431949529497 -978000 ekin = 1.79447160570111 | erot = 2.0736426807417 | epot = -20.8420102217514 | etot = -16.9738959353086 -979000 ekin = 1.87121723303036 | erot = 2.21930404593537 | epot = -20.7748213462523 | etot = -16.6843000672865 -980000 ekin = 1.92329753072694 | erot = 1.58075512357095 | epot = -20.7449893755876 | etot = -17.2409367212897 -981000 ekin = 1.54378956643562 | erot = 2.05667260838343 | epot = -20.8055475552994 | etot = -17.2050853804803 -982000 ekin = 1.84106018589786 | erot = 1.96434982363189 | epot = -20.9115392638984 | etot = -17.1061292543687 -983000 ekin = 2.72419781781661 | erot = 1.79041192395563 | epot = -20.935370561762 | etot = -16.4207608199898 -984000 ekin = 3.62592878226169 | erot = 2.63360520982709 | epot = -21.0391300854773 | etot = -14.7795960933885 -985000 ekin = 2.94852029277516 | erot = 2.17123324675229 | epot = -21.210668025134 | etot = -16.0909144856065 -986000 ekin = 2.87308205004233 | erot = 2.17802315487852 | epot = -21.3375937115616 | etot = -16.2864885066408 -987000 ekin = 3.37012638403781 | erot = 2.51985184465596 | epot = -21.4043627880157 | etot = -15.514384559322 -988000 ekin = 3.46870329025365 | erot = 3.24288958557111 | epot = -21.4574256625201 | etot = -14.7458327866953 -989000 ekin = 2.84167714920458 | erot = 2.20794124486355 | epot = -21.6063889534189 | etot = -16.5567705593508 -990000 ekin = 2.79616762915596 | erot = 1.83962543905575 | epot = -21.6049428673847 | etot = -16.969149799173 -991000 ekin = 3.12376374867622 | erot = 3.19217780569165 | epot = -21.5124272449002 | etot = -15.1964856905324 -992000 ekin = 3.28266282243327 | erot = 2.63435990952508 | epot = -21.3973672594977 | etot = -15.4803445275393 -993000 ekin = 3.03845590773447 | erot = 2.22451011589011 | epot = -21.3214832241627 | etot = -16.0585172005382 -994000 ekin = 3.17417330085466 | erot = 2.79358287085479 | epot = -21.2400043434466 | etot = -15.2722481717371 -995000 ekin = 3.20646780888655 | erot = 1.72565517852613 | epot = -21.1372155372729 | etot = -16.2050925498602 -996000 ekin = 3.05109485375234 | erot = 3.18000631651671 | epot = -21.0952864235923 | etot = -14.8641852533233 -997000 ekin = 2.95625677593347 | erot = 3.15916554858247 | epot = -21.058148007987 | etot = -14.942725683471 -998000 ekin = 3.06605914614908 | erot = 1.97682176881012 | epot = -20.9834240684974 | etot = -15.9405431535382 -999000 ekin = 2.08919327368179 | erot = 2.76364485800616 | epot = -20.9705413117635 | etot = -16.1177031800756 -1000000 ekin = 2.11761701334905 | erot = 2.1409630347026 | epot = -20.9096627221725 | etot = -16.6510826741208 - 1000000 0.094116312 -1.3659956 0.059141691 -1.1745029 -3.0654283e-05 -Loop time of 39.73 on 1 procs for 1000000 steps with 16 atoms - -Performance: 21746.777 tau/day, 25169.881 timesteps/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 29.698 | 29.698 | 29.698 | 0.0 | 74.75 -Bond | 0.84677 | 0.84677 | 0.84677 | 0.0 | 2.13 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.15576 | 0.15576 | 0.15576 | 0.0 | 0.39 -Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 -Modify | 8.7714 | 8.7714 | 8.7714 | 0.0 | 22.08 -Other | | 0.2585 | | | 0.65 - -Nlocal: 16 ave 16 max 16 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 116 ave 116 max 116 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 116 -Ave neighs/atom = 7.25 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:39 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.07Aug19.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.07Aug19.duplex2.g++.4 deleted file mode 100644 index ba8fd4a657..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.07Aug19.duplex2.g++.4 +++ /dev/null @@ -1,1174 +0,0 @@ -LAMMPS (7 Aug 2019) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - special bonds CPU = 0.000188 secs - read_data CPU = 0.002335 secs - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA2 bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA2 pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh ${T} 1.0 0.815 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 1000000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.778 | 7.96 | 8.143 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 -1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698 -2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481 -3000 ekin = 3.26433550542939 | erot = 2.76107866472087 | epot = -24.2947953202752 | etot = -18.269381150125 -4000 ekin = 1.9203212531997 | erot = 2.133394384253 | epot = -24.234098584123 | etot = -20.1803829466703 -5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963 -6000 ekin = 2.18974627635306 | erot = 1.73271671162436 | epot = -24.1096616118305 | etot = -20.1871986238531 -7000 ekin = 2.65472853187395 | erot = 1.73258720631297 | epot = -24.0561118130561 | etot = -19.6687960748691 -8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058 -9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658 -10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535 -11000 ekin = 2.03264234985168 | erot = 1.68707706801736 | epot = -23.7396221351636 | etot = -20.0199027172945 -12000 ekin = 2.66329111303325 | erot = 2.49804687909781 | epot = -23.7366995564469 | etot = -18.5753615643158 -13000 ekin = 1.89677055811531 | erot = 2.34624821263612 | epot = -23.6591067615901 | etot = -19.4160879908387 -14000 ekin = 1.91279445145792 | erot = 2.13129118502405 | epot = -23.6468743458148 | etot = -19.6027887093328 -15000 ekin = 2.41876331112169 | erot = 2.07362128417238 | epot = -23.5767792498568 | etot = -19.0843946545628 -16000 ekin = 2.76615310647131 | erot = 1.19495009524763 | epot = -23.4862363509196 | etot = -19.5251331492006 -17000 ekin = 2.45632569069911 | erot = 2.37627186077148 | epot = -23.500787861849 | etot = -18.6681903103784 -18000 ekin = 2.18348858414473 | erot = 2.46933014500077 | epot = -23.5223047738331 | etot = -18.8694860446876 -19000 ekin = 2.2074746303434 | erot = 2.45349372324724 | epot = -23.4618353655003 | etot = -18.8008670119096 -20000 ekin = 2.06964129991908 | erot = 1.80832666230414 | epot = -23.4930879797962 | etot = -19.615120017573 -21000 ekin = 2.26572194434983 | erot = 2.76680470094409 | epot = -23.5023070260553 | etot = -18.4697803807614 -22000 ekin = 2.69295306575102 | erot = 1.86984875574017 | epot = -23.4463493063166 | etot = -18.8835474848254 -23000 ekin = 1.99930153068661 | erot = 2.27735339437466 | epot = -23.3493214662276 | etot = -19.0726665411663 -24000 ekin = 2.20679650752062 | erot = 2.98147599881873 | epot = -23.273517698415 | etot = -18.0852451920757 -25000 ekin = 2.28085541692287 | erot = 2.99165466281124 | epot = -23.2072100929465 | etot = -17.9347000132124 -26000 ekin = 1.9530124305314 | erot = 2.81680126246586 | epot = -23.0636678500934 | etot = -18.2938541570962 -27000 ekin = 1.96948983508855 | erot = 2.69266617300682 | epot = -22.9870601707012 | etot = -18.3249041626058 -28000 ekin = 2.02061868464074 | erot = 2.37038530969117 | epot = -22.9383598315964 | etot = -18.5473558372645 -29000 ekin = 2.51387846128098 | erot = 2.0265039132053 | epot = -22.888959880923 | etot = -18.3485775064367 -30000 ekin = 1.95889729807242 | erot = 2.1170713545074 | epot = -22.7896312662562 | etot = -18.7136626136764 -31000 ekin = 1.81775203419098 | erot = 2.326796842935 | epot = -22.7561124537192 | etot = -18.6115635765932 -32000 ekin = 1.87947265787065 | erot = 2.0009346769358 | epot = -22.8533570528062 | etot = -18.9729497179997 -33000 ekin = 1.77435214491107 | erot = 1.82826131933673 | epot = -22.8632647352802 | etot = -19.2606512710324 -34000 ekin = 2.27098719472917 | erot = 3.11275511420439 | epot = -22.9527052663856 | etot = -17.5689629574521 -35000 ekin = 2.88921171289845 | erot = 1.82538384737236 | epot = -23.0316569923336 | etot = -18.3170614320628 -36000 ekin = 2.40471013682393 | erot = 2.59817148723643 | epot = -23.1277697887139 | etot = -18.1248881646536 -37000 ekin = 2.23499312928139 | erot = 1.74662115184433 | epot = -23.1542126827759 | etot = -19.1725984016501 -38000 ekin = 2.13875747252781 | erot = 3.07733571118648 | epot = -23.0916051545794 | etot = -17.8755119708651 -39000 ekin = 2.08901196654187 | erot = 2.81975762995374 | epot = -23.0796147800379 | etot = -18.1708451835423 -40000 ekin = 2.95155149177527 | erot = 2.19459039829335 | epot = -23.141500571363 | etot = -17.9953586812944 -41000 ekin = 2.49235596566196 | erot = 3.45295839915509 | epot = -23.115526015811 | etot = -17.1702116509939 -42000 ekin = 2.58401591894786 | erot = 3.0976076851145 | epot = -23.0181097727229 | etot = -17.3364861686605 -43000 ekin = 2.17593293893362 | erot = 2.65403748718844 | epot = -22.8962504257564 | etot = -18.0662799996343 -44000 ekin = 2.34068034665607 | erot = 3.294882771572 | epot = -22.8143844644656 | etot = -17.1788213462375 -45000 ekin = 1.87200112415306 | erot = 3.49863859200052 | epot = -22.6989374637074 | etot = -17.3282977475538 -46000 ekin = 2.60943921333194 | erot = 2.23170007842725 | epot = -22.5884035122493 | etot = -17.7472642204901 -47000 ekin = 1.89594756436345 | erot = 3.4002587629387 | epot = -22.4938472923117 | etot = -17.1976409650096 -48000 ekin = 2.49339593279701 | erot = 2.5104785556399 | epot = -22.5372062210456 | etot = -17.5333317326087 -49000 ekin = 3.2041407554348 | erot = 2.17669016194865 | epot = -22.5688036423094 | etot = -17.1879727249259 -50000 ekin = 2.93024070185999 | erot = 1.55416219951966 | epot = -22.6087903765995 | etot = -18.1243874752199 -51000 ekin = 2.8585759501124 | erot = 2.69193261792584 | epot = -22.6228353253324 | etot = -17.0723267572942 -52000 ekin = 2.3079418078843 | erot = 1.84260643306147 | epot = -22.6230480697441 | etot = -18.4724998287983 -53000 ekin = 3.1803685919024 | erot = 1.67451273370508 | epot = -22.6834814309773 | etot = -17.8286001053698 -54000 ekin = 2.6151376953128 | erot = 1.96091197875017 | epot = -22.7484551927013 | etot = -18.1724055186384 -55000 ekin = 3.1639577845443 | erot = 2.86286196426802 | epot = -22.7917236196438 | etot = -16.7649038708315 -56000 ekin = 2.52994034294643 | erot = 3.05544364249365 | epot = -22.7651844773103 | etot = -17.1798004918702 -57000 ekin = 2.40889871674401 | erot = 3.4525690879514 | epot = -22.7113139496974 | etot = -16.849846145002 -58000 ekin = 1.9363727739706 | erot = 2.52762778976703 | epot = -22.6468058892224 | etot = -18.1828053254848 -59000 ekin = 2.55505415922972 | erot = 3.52385701835933 | epot = -22.6037443858311 | etot = -16.5248332082421 -60000 ekin = 2.80945252332612 | erot = 2.88606183204889 | epot = -22.5227874119079 | etot = -16.8272730565329 -61000 ekin = 2.69750183117722 | erot = 2.55373633146433 | epot = -22.4306469225965 | etot = -17.1794087599549 -62000 ekin = 2.74494354639602 | erot = 2.23074517653766 | epot = -22.3675792436719 | etot = -17.3918905207383 -63000 ekin = 2.66335513293138 | erot = 2.46159865380861 | epot = -22.3527707145482 | etot = -17.2278169278082 -64000 ekin = 2.12832019835147 | erot = 2.78772793164811 | epot = -22.3048690294469 | etot = -17.3888208994473 -65000 ekin = 1.88429801911228 | erot = 2.70719871478483 | epot = -22.3342736701749 | etot = -17.7427769362778 -66000 ekin = 2.77106091929282 | erot = 1.94126620531915 | epot = -22.338257942783 | etot = -17.625930818171 -67000 ekin = 2.53561386235746 | erot = 2.45901054739082 | epot = -22.3780784743028 | etot = -17.3834540645545 -68000 ekin = 2.9678648663671 | erot = 1.95502711706149 | epot = -22.4420512915713 | etot = -17.5191593081427 -69000 ekin = 2.61501630036274 | erot = 2.2429513448561 | epot = -22.3607835407198 | etot = -17.502815895501 -70000 ekin = 2.41492598760663 | erot = 2.80885610657203 | epot = -22.2905725083407 | etot = -17.066790414162 -71000 ekin = 2.65062529541957 | erot = 2.88868401392431 | epot = -22.2951070257787 | etot = -16.7557977164349 -72000 ekin = 2.93273744051009 | erot = 2.82552508252073 | epot = -22.4016757930526 | etot = -16.6434132700218 -73000 ekin = 2.18922665452238 | erot = 3.03559183860538 | epot = -22.4509770394845 | etot = -17.2261585463568 -74000 ekin = 2.16074843540078 | erot = 2.83668185121384 | epot = -22.4374624006144 | etot = -17.4400321139998 -75000 ekin = 1.52329638473031 | erot = 1.91520672578907 | epot = -22.5623153080324 | etot = -19.123812197513 -76000 ekin = 1.89250964827726 | erot = 2.83358650938892 | epot = -22.6698326202442 | etot = -17.943736462578 -77000 ekin = 2.82066630152179 | erot = 3.19779433197964 | epot = -22.7402096770599 | etot = -16.7217490435584 -78000 ekin = 2.42603824235662 | erot = 2.82319136688957 | epot = -22.7334053911689 | etot = -17.4841757819227 -79000 ekin = 2.1571494738421 | erot = 1.67722302323495 | epot = -22.7616861631187 | etot = -18.9273136660417 -80000 ekin = 2.3760789053548 | erot = 2.58372913427157 | epot = -22.6889139769023 | etot = -17.729105937276 -81000 ekin = 2.73468961033338 | erot = 1.92748741387075 | epot = -22.6388260929897 | etot = -17.9766490687856 -82000 ekin = 1.90565370838817 | erot = 1.71715050303634 | epot = -22.5547415381056 | etot = -18.9319373266811 -83000 ekin = 1.63698443616271 | erot = 1.88092293220519 | epot = -22.4792739412377 | etot = -18.9613665728698 -84000 ekin = 1.65571812906993 | erot = 2.10290321918187 | epot = -22.4031972735297 | etot = -18.6445759252779 -85000 ekin = 2.40863681830855 | erot = 2.04741059095057 | epot = -22.321221903585 | etot = -17.8651744943259 -86000 ekin = 2.50560893716733 | erot = 1.80624308622105 | epot = -22.3789065133115 | etot = -18.0670544899231 -87000 ekin = 2.13576456371582 | erot = 1.97115993651017 | epot = -22.4335511413526 | etot = -18.3266266411266 -88000 ekin = 1.74897318407528 | erot = 2.37233945814529 | epot = -22.4142028246849 | etot = -18.2928901824643 -89000 ekin = 1.85559683216276 | erot = 3.29559734355419 | epot = -22.4519626048678 | etot = -17.3007684291509 -90000 ekin = 2.22181579992018 | erot = 2.33948779846394 | epot = -22.5289826258985 | etot = -17.9676790275144 -91000 ekin = 2.40596540834273 | erot = 3.11545124680293 | epot = -22.4975752624166 | etot = -16.9761586072709 -92000 ekin = 2.6773157744569 | erot = 3.00279439655287 | epot = -22.4834827179575 | etot = -16.8033725469477 -93000 ekin = 3.0427813598525 | erot = 3.03722776158512 | epot = -22.4121259471479 | etot = -16.3321168257103 -94000 ekin = 3.20507830840023 | erot = 1.86440047317737 | epot = -22.5079833350679 | etot = -17.4385045534903 -95000 ekin = 3.4839955648833 | erot = 2.87934575393031 | epot = -22.5675869456428 | etot = -16.2042456268292 -96000 ekin = 2.8873631080951 | erot = 2.38554372248299 | epot = -22.5453635283434 | etot = -17.2724566977653 -97000 ekin = 1.92899149350272 | erot = 2.09886479790579 | epot = -22.5208382020819 | etot = -18.4929819106733 -98000 ekin = 2.21420868967462 | erot = 3.66528252896999 | epot = -22.4426781355708 | etot = -16.5631869169262 -99000 ekin = 1.98238051924192 | erot = 2.77358159119584 | epot = -22.3579409961467 | etot = -17.6019788857089 -100000 ekin = 1.80278462349605 | erot = 2.65457154995031 | epot = -22.2926900475079 | etot = -17.8353338740616 -101000 ekin = 2.14042196591663 | erot = 2.38610603254675 | epot = -22.2789462117326 | etot = -17.7524182132692 -102000 ekin = 1.54923043145398 | erot = 2.30485616158943 | epot = -22.27519637673 | etot = -18.4211097836866 -103000 ekin = 1.66618004359352 | erot = 2.82192794888076 | epot = -22.3284746660305 | etot = -17.8403666735562 -104000 ekin = 1.8840390723585 | erot = 3.37607054348826 | epot = -22.4068162519772 | etot = -17.1467066361304 -105000 ekin = 2.08970806137592 | erot = 2.01278733908098 | epot = -22.450865561264 | etot = -18.3483701608071 -106000 ekin = 2.87186619049714 | erot = 1.95029477179727 | epot = -22.46479383237 | etot = -17.6426328700756 -107000 ekin = 2.28516102595382 | erot = 1.55115426482475 | epot = -22.420448971169 | etot = -18.5841336803904 -108000 ekin = 2.4440862469061 | erot = 1.71323205815914 | epot = -22.4934628688132 | etot = -18.336144563748 -109000 ekin = 2.33376449416318 | erot = 2.92962175925398 | epot = -22.4792154966925 | etot = -17.2158292432753 -110000 ekin = 2.7815613020599 | erot = 2.36483486971455 | epot = -22.4384263756784 | etot = -17.2920302039039 -111000 ekin = 2.32472851347632 | erot = 2.09554567134105 | epot = -22.3756448055424 | etot = -17.955370620725 -112000 ekin = 2.91126509700492 | erot = 1.8278781240038 | epot = -22.2278235937356 | etot = -17.4886803727269 -113000 ekin = 2.82522334536064 | erot = 1.67936756938672 | epot = -22.2030639545535 | etot = -17.6984730398062 -114000 ekin = 3.42964629994365 | erot = 2.67287683722422 | epot = -22.3274259722919 | etot = -16.224902835124 -115000 ekin = 3.0542495603856 | erot = 1.72370226125566 | epot = -22.3530732875163 | etot = -17.575121465875 -116000 ekin = 3.19934505541307 | erot = 3.20304074939432 | epot = -22.4112422200445 | etot = -16.0088564152371 -117000 ekin = 3.03942349360439 | erot = 2.40720645224432 | epot = -22.3646852618703 | etot = -16.9180553160216 -118000 ekin = 3.21704225120818 | erot = 1.46425401673931 | epot = -22.2864155249032 | etot = -17.6051192569557 -119000 ekin = 2.33989996826882 | erot = 3.07668030790319 | epot = -22.2283862990246 | etot = -16.8118060228526 -120000 ekin = 1.93772242476321 | erot = 2.20130457047854 | epot = -22.1620199969907 | etot = -18.022993001749 -121000 ekin = 1.94013950333198 | erot = 3.08987281123525 | epot = -22.1565667857742 | etot = -17.126554471207 -122000 ekin = 1.68663003450368 | erot = 1.73461876453175 | epot = -22.2565715090021 | etot = -18.8353227099667 -123000 ekin = 1.72841976989173 | erot = 2.32750063038672 | epot = -22.3665160016578 | etot = -18.3105956013793 -124000 ekin = 2.73468934475335 | erot = 1.93313584543739 | epot = -22.378088078826 | etot = -17.7102628886353 -125000 ekin = 2.77507735763211 | erot = 1.95244582221334 | epot = -22.3863676939847 | etot = -17.6588445141392 -126000 ekin = 2.04549959008918 | erot = 1.485897173428 | epot = -22.4226219879524 | etot = -18.8912252244352 -127000 ekin = 1.86410777734907 | erot = 1.58829497411524 | epot = -22.4027380289015 | etot = -18.9503352774372 -128000 ekin = 1.63329448006254 | erot = 1.88032753965974 | epot = -22.3918784566533 | etot = -18.8782564369311 -129000 ekin = 2.51522192674941 | erot = 2.38822614049102 | epot = -22.396225517968 | etot = -17.4927774507275 -130000 ekin = 1.61191166117177 | erot = 2.81688343133435 | epot = -22.341565060394 | etot = -17.9127699678878 -131000 ekin = 2.29569747740708 | erot = 2.2886876976091 | epot = -22.2184139794107 | etot = -17.6340288043945 -132000 ekin = 2.97393694467802 | erot = 2.3613525440602 | epot = -22.1410658382525 | etot = -16.8057763495143 -133000 ekin = 2.01357676743257 | erot = 2.125828419273 | epot = -22.1312019600638 | etot = -17.9917967733582 -134000 ekin = 1.56048037412857 | erot = 2.84208065022547 | epot = -22.0682869067536 | etot = -17.6657258823995 -135000 ekin = 1.79811942319758 | erot = 2.40075843487508 | epot = -22.0853555614258 | etot = -17.8864777033532 -136000 ekin = 1.63631696233012 | erot = 2.13166656554854 | epot = -22.0879615470249 | etot = -18.3199780191463 -137000 ekin = 2.36040439516093 | erot = 1.93785486632901 | epot = -22.1234845924018 | etot = -17.8252253309118 -138000 ekin = 2.94591421775872 | erot = 1.58866111192914 | epot = -22.1783168558241 | etot = -17.6437415261363 -139000 ekin = 3.17560544591524 | erot = 2.24933296614107 | epot = -22.2966418842012 | etot = -16.8717034721449 -140000 ekin = 2.24781162873235 | erot = 3.05934139328612 | epot = -22.4681108223249 | etot = -17.1609578003064 -141000 ekin = 1.89078628042285 | erot = 3.13246933186326 | epot = -22.730922227649 | etot = -17.7076666153629 -142000 ekin = 2.51033894675651 | erot = 2.4942894309123 | epot = -22.8404165502847 | etot = -17.8357881726159 -143000 ekin = 2.40438807844298 | erot = 2.71461817456284 | epot = -22.8207220890738 | etot = -17.7017158360679 -144000 ekin = 1.9307425487964 | erot = 2.67760329085926 | epot = -22.6973757396236 | etot = -18.0890298999679 -145000 ekin = 1.82681171280412 | erot = 1.73674169257736 | epot = -22.6628534675149 | etot = -19.0993000621335 -146000 ekin = 2.42423538163981 | erot = 2.0908776294658 | epot = -22.6072904345337 | etot = -18.0921774234281 -147000 ekin = 1.44607209743073 | erot = 1.8801263906251 | epot = -22.5001275476876 | etot = -19.1739290596318 -148000 ekin = 1.9349809420382 | erot = 2.57774390934154 | epot = -22.4721664357448 | etot = -17.9594415843651 -149000 ekin = 2.02370265642699 | erot = 3.3179576458013 | epot = -22.3745153112138 | etot = -17.0328550089855 -150000 ekin = 2.48124469844233 | erot = 2.68185291250579 | epot = -22.1950329772129 | etot = -17.0319353662648 -151000 ekin = 2.76319440452884 | erot = 1.87355938382631 | epot = -21.986630645846 | etot = -17.3498768574909 -152000 ekin = 2.77453107952051 | erot = 1.77016628972892 | epot = -21.7977108098427 | etot = -17.2530134405933 -153000 ekin = 3.08827014622555 | erot = 1.80976617511255 | epot = -21.6910123469878 | etot = -16.7929760256497 -154000 ekin = 2.32051051770812 | erot = 2.18004857730092 | epot = -21.6406733490634 | etot = -17.1401142540543 -155000 ekin = 1.95766873014157 | erot = 2.67064554154836 | epot = -21.7315745360126 | etot = -17.1032602643227 -156000 ekin = 2.69830438989808 | erot = 2.24987636164771 | epot = -21.7962907570244 | etot = -16.8481100054786 -157000 ekin = 3.89340900899948 | erot = 2.73733315325155 | epot = -21.8437967078712 | etot = -15.2130545456202 -158000 ekin = 2.84737207100033 | erot = 2.70157958556583 | epot = -21.878244439129 | etot = -16.3292927825628 -159000 ekin = 3.1312088996125 | erot = 2.65375527842548 | epot = -21.8350703791794 | etot = -16.0501062011414 -160000 ekin = 2.54316260055464 | erot = 3.27950281054041 | epot = -21.8888467298127 | etot = -16.0661813187176 -161000 ekin = 2.49549109190181 | erot = 2.45028506429479 | epot = -21.8585593359585 | etot = -16.9127831797619 -162000 ekin = 3.05200272259994 | erot = 2.59164651185653 | epot = -21.8439750046483 | etot = -16.2003257701918 -163000 ekin = 3.30374280597553 | erot = 2.24193960212662 | epot = -21.8717863279577 | etot = -16.3261039198555 -164000 ekin = 3.53081155329031 | erot = 2.22419322011391 | epot = -21.8162094860939 | etot = -16.0612047126897 -165000 ekin = 2.48919804649027 | erot = 2.59105984700639 | epot = -21.7395563276218 | etot = -16.6592984341251 -166000 ekin = 2.14880495285182 | erot = 3.05770380831398 | epot = -21.6850566092694 | etot = -16.4785478481036 -167000 ekin = 2.78181890034675 | erot = 2.90402826001928 | epot = -21.5971987360122 | etot = -15.9113515756462 -168000 ekin = 1.74726050172142 | erot = 2.76898886506121 | epot = -21.490566893224 | etot = -16.9743175264414 -169000 ekin = 1.8134289785439 | erot = 2.45780601602371 | epot = -21.4680710936728 | etot = -17.1968360991052 -170000 ekin = 1.69364478039988 | erot = 2.87928997590297 | epot = -21.4668806356843 | etot = -16.8939458793814 -171000 ekin = 2.14879448642638 | erot = 1.61442218455815 | epot = -21.3172106430715 | etot = -17.553993972087 -172000 ekin = 1.68431962963431 | erot = 2.36087816720612 | epot = -21.1539793618528 | etot = -17.1087815650124 -173000 ekin = 2.05784071815669 | erot = 2.17142592689102 | epot = -21.0926393885011 | etot = -16.8633727434534 -174000 ekin = 2.49611606122761 | erot = 3.09665692560806 | epot = -20.9460348670979 | etot = -15.3532618802622 -175000 ekin = 2.61673440848865 | erot = 2.88720331620426 | epot = -20.8525764091519 | etot = -15.348638684459 -176000 ekin = 2.16190213742438 | erot = 2.672518464664 | epot = -20.8442274508468 | etot = -16.0098068487584 -177000 ekin = 2.83236394902013 | erot = 2.81489135382763 | epot = -20.925759607446 | etot = -15.2785043045983 -178000 ekin = 3.17804494293424 | erot = 1.88346790512585 | epot = -21.0677853312893 | etot = -16.0062724832292 -179000 ekin = 2.33267448424065 | erot = 2.85731052069525 | epot = -21.1181390109479 | etot = -15.928154006012 -180000 ekin = 2.39061531304011 | erot = 2.93791308776 | epot = -21.1146449531392 | etot = -15.786116552339 -181000 ekin = 2.79990361156737 | erot = 3.28891520287386 | epot = -21.0834365456108 | etot = -14.9946177311695 -182000 ekin = 3.02616507870526 | erot = 2.3341432703009 | epot = -21.0600545808659 | etot = -15.6997462318597 -183000 ekin = 2.45290144562467 | erot = 2.21141617846262 | epot = -20.911866387917 | etot = -16.2475487638297 -184000 ekin = 2.56560515060991 | erot = 2.7739810551646 | epot = -20.6989716212004 | etot = -15.3593854154259 -185000 ekin = 2.17586139274635 | erot = 1.95913868179524 | epot = -20.5985322435751 | etot = -16.4635321690335 -186000 ekin = 2.07303044902321 | erot = 3.15122816264525 | epot = -20.4965070011281 | etot = -15.2722483894597 -187000 ekin = 2.44319481307615 | erot = 1.92784212082443 | epot = -20.5124982035642 | etot = -16.1414612696636 -188000 ekin = 2.28870879542405 | erot = 2.8871121346017 | epot = -20.6323506293031 | etot = -15.4565296992773 -189000 ekin = 1.68047280237829 | erot = 3.05535775765803 | epot = -20.6378101864803 | etot = -15.901979626444 -190000 ekin = 1.97184665786397 | erot = 2.95271452778009 | epot = -20.6376534135265 | etot = -15.7130922278825 -191000 ekin = 2.30626539196432 | erot = 2.64854814117512 | epot = -20.6037323569656 | etot = -15.6489188238262 -192000 ekin = 3.54976671698926 | erot = 2.91090725702116 | epot = -20.5525508832509 | etot = -14.0918769092405 -193000 ekin = 2.63938438600422 | erot = 3.14409581682352 | epot = -20.5892132844066 | etot = -14.8057330815789 -194000 ekin = 2.67903757365037 | erot = 2.30768318132376 | epot = -20.4753987179501 | etot = -15.488677962976 -195000 ekin = 1.89257615363314 | erot = 2.64508051866103 | epot = -20.4197880125065 | etot = -15.8821313402123 -196000 ekin = 2.29151017050607 | erot = 2.32636787964875 | epot = -20.4440761857987 | etot = -15.8261981356438 -197000 ekin = 2.48344018982905 | erot = 2.5654400941963 | epot = -20.516126938087 | etot = -15.4672466540616 -198000 ekin = 2.01386156849612 | erot = 1.52779840514975 | epot = -20.537160292649 | etot = -16.9955003190031 -199000 ekin = 1.50729232131931 | erot = 2.19878124720506 | epot = -20.5584754599868 | etot = -16.8524018914625 -200000 ekin = 1.64236235330806 | erot = 2.46736341802316 | epot = -20.5387924113648 | etot = -16.4290666400336 -201000 ekin = 2.627066472214 | erot = 2.61321940355396 | epot = -20.6089911163939 | etot = -15.3687052406259 -202000 ekin = 2.3129503751722 | erot = 2.54874856259559 | epot = -20.6732219111123 | etot = -15.8115229733445 -203000 ekin = 1.63961009223968 | erot = 2.10835750593015 | epot = -20.7002051999767 | etot = -16.9522376018069 -204000 ekin = 2.0558049009161 | erot = 1.9161072834091 | epot = -20.8154459612946 | etot = -16.8435337769694 -205000 ekin = 3.04603860094189 | erot = 3.24233043438682 | epot = -20.9297600758299 | etot = -14.6413910405012 -206000 ekin = 2.56775422508359 | erot = 2.20992928465512 | epot = -21.0192669133083 | etot = -16.2415834035696 -207000 ekin = 3.46597997409567 | erot = 2.48427015330086 | epot = -21.151399026488 | etot = -15.2011488990915 -208000 ekin = 2.51159742060494 | erot = 2.22948191756652 | epot = -21.2942477400986 | etot = -16.5531684019271 -209000 ekin = 3.78908644724162 | erot = 2.17660742759513 | epot = -21.4499700336111 | etot = -15.4842761587743 -210000 ekin = 3.03133642129733 | erot = 2.21595982730352 | epot = -21.5648709610245 | etot = -16.3175747124237 -211000 ekin = 1.63075564056512 | erot = 2.12650387194819 | epot = -21.6099552204253 | etot = -17.852695707912 -212000 ekin = 2.67694215598975 | erot = 2.47186432110288 | epot = -21.8481434074352 | etot = -16.6993369303425 -213000 ekin = 2.70688282449408 | erot = 1.96666534072978 | epot = -22.1170796448084 | etot = -17.4435314795845 -214000 ekin = 2.88993887341392 | erot = 3.16392577542175 | epot = -22.1689844550676 | etot = -16.1151198062319 -215000 ekin = 2.59587305508913 | erot = 1.84775314628517 | epot = -22.0799472955547 | etot = -17.6363210941804 -216000 ekin = 2.59710486720184 | erot = 2.79170232594871 | epot = -22.123050002636 | etot = -16.7342428094855 -217000 ekin = 2.50043297628753 | erot = 1.89569946865143 | epot = -22.2232445790842 | etot = -17.8271121341452 -218000 ekin = 2.42608117861514 | erot = 2.42380011003409 | epot = -22.2442965405807 | etot = -17.3944152519314 -219000 ekin = 2.31038806457503 | erot = 2.64910389607574 | epot = -22.2862511100887 | etot = -17.3267591494379 -220000 ekin = 1.69989575631519 | erot = 2.34717348369245 | epot = -22.2936253261379 | etot = -18.2465560861303 -221000 ekin = 2.0597604328414 | erot = 2.4617257870959 | epot = -22.2693428350923 | etot = -17.747856615155 -222000 ekin = 1.56778478035701 | erot = 2.12765432596982 | epot = -22.1639011265163 | etot = -18.4684620201895 -223000 ekin = 1.84761048251748 | erot = 1.88006246465219 | epot = -22.0932628941083 | etot = -18.3655899469387 -224000 ekin = 2.59436846043989 | erot = 2.94714248251079 | epot = -22.1101977210218 | etot = -16.5686867780711 -225000 ekin = 3.30446830369106 | erot = 2.86069163428051 | epot = -22.1130335717329 | etot = -15.9478736337614 -226000 ekin = 3.03148439961004 | erot = 2.0857715841185 | epot = -22.1515480756285 | etot = -17.0342920918999 -227000 ekin = 2.52473737037052 | erot = 3.1515233037479 | epot = -22.2272979755786 | etot = -16.5510373014602 -228000 ekin = 2.32773029487822 | erot = 2.67887550863523 | epot = -22.3289846157579 | etot = -17.3223788122445 -229000 ekin = 2.908632187774 | erot = 2.89972099244786 | epot = -22.4590990625921 | etot = -16.6507458823703 -230000 ekin = 2.30901008738396 | erot = 3.48892218468534 | epot = -22.5811133380347 | etot = -16.7831810659654 -231000 ekin = 2.09445974553368 | erot = 3.10137653837903 | epot = -22.6273628788262 | etot = -17.4315265949135 -232000 ekin = 2.11347252785341 | erot = 1.99214840222577 | epot = -22.6148559367411 | etot = -18.5092350066619 -233000 ekin = 2.31469131808302 | erot = 2.82702779723524 | epot = -22.573468078272 | etot = -17.4317489629538 -234000 ekin = 2.08691986790862 | erot = 2.09006771152617 | epot = -22.5768924885421 | etot = -18.3999049091073 -235000 ekin = 2.43602788311011 | erot = 2.79756094595935 | epot = -22.5841308018507 | etot = -17.3505419727812 -236000 ekin = 2.93232983655883 | erot = 3.05945149934941 | epot = -22.5011281720659 | etot = -16.5093468361576 -237000 ekin = 3.2236915032749 | erot = 3.26810349425041 | epot = -22.3869936414794 | etot = -15.8951986439541 -238000 ekin = 2.4674995923353 | erot = 2.31630563795609 | epot = -22.3210409459325 | etot = -17.5372357156411 -239000 ekin = 2.10887317283391 | erot = 2.47562990634415 | epot = -22.3008221039947 | etot = -17.7163190248166 -240000 ekin = 1.76092230208337 | erot = 2.62077674301801 | epot = -22.2503883436816 | etot = -17.8686892985802 -241000 ekin = 1.93966929781469 | erot = 1.41063904300121 | epot = -22.2367099354244 | etot = -18.8864015946085 -242000 ekin = 3.03220831764684 | erot = 2.02809667614523 | epot = -22.2529237351145 | etot = -17.1926187413224 -243000 ekin = 2.84396619393303 | erot = 1.7910064306681 | epot = -22.2768680265869 | etot = -17.6418954019858 -244000 ekin = 1.94630661585721 | erot = 2.3722540427007 | epot = -22.2272698315535 | etot = -17.9087091729956 -245000 ekin = 2.21268964174709 | erot = 2.75899365563147 | epot = -22.1926413343766 | etot = -17.2209580369981 -246000 ekin = 2.07547606015104 | erot = 2.22089229769683 | epot = -22.119471822751 | etot = -17.8231034649032 -247000 ekin = 1.58341517009487 | erot = 3.06778333448391 | epot = -22.0033087190277 | etot = -17.3521102144489 -248000 ekin = 2.1365138975527 | erot = 3.53502738921423 | epot = -21.8495423719646 | etot = -16.1780010851977 -249000 ekin = 2.17149547481658 | erot = 3.29316066315612 | epot = -21.813933670884 | etot = -16.3492775329113 -250000 ekin = 2.39365756609179 | erot = 2.39580124119371 | epot = -21.767733544404 | etot = -16.9782747371185 -251000 ekin = 1.2828204065042 | erot = 2.24293125468609 | epot = -21.7209613352709 | etot = -18.1952096740806 -252000 ekin = 1.76792385357404 | erot = 2.13774913157991 | epot = -21.715743646839 | etot = -17.8100706616851 -253000 ekin = 2.15844787240193 | erot = 2.59910839140098 | epot = -21.6939194867273 | etot = -16.9363632229244 -254000 ekin = 2.46988601582316 | erot = 1.99393049965303 | epot = -21.6738244724958 | etot = -17.2100079570196 -255000 ekin = 2.31014544453096 | erot = 2.03140480982291 | epot = -21.6888108217887 | etot = -17.3472605674348 -256000 ekin = 2.90570988017011 | erot = 2.61779108741197 | epot = -21.6304219101588 | etot = -16.1069209425767 -257000 ekin = 2.87227426842454 | erot = 2.08598550349753 | epot = -21.5998306482426 | etot = -16.6415708763206 -258000 ekin = 2.06365418401471 | erot = 2.33103720962373 | epot = -21.5019981919811 | etot = -17.1073067983427 -259000 ekin = 2.23106413601668 | erot = 2.88992031738565 | epot = -21.4929751490585 | etot = -16.3719906956562 -260000 ekin = 2.49064109684832 | erot = 2.38083177290805 | epot = -21.4659963710747 | etot = -16.5945235013183 -261000 ekin = 2.09140199827797 | erot = 2.40209752473156 | epot = -21.4076397934529 | etot = -16.9141402704433 -262000 ekin = 2.36091906713393 | erot = 2.66652490187927 | epot = -21.359937125592 | etot = -16.3324931565788 -263000 ekin = 2.2112169796158 | erot = 2.73059503173094 | epot = -21.4187723839513 | etot = -16.4769603726046 -264000 ekin = 2.28961718487933 | erot = 2.75455515229635 | epot = -21.370776058554 | etot = -16.3266037213783 -265000 ekin = 1.71596203334806 | erot = 1.76104932073225 | epot = -21.2034176623527 | etot = -17.7264063082724 -266000 ekin = 2.51424635704546 | erot = 2.09488481391075 | epot = -21.0818656942669 | etot = -16.4727345233107 -267000 ekin = 2.81393895925601 | erot = 2.14232705328249 | epot = -21.1259701200622 | etot = -16.1697041075237 -268000 ekin = 3.10191854871686 | erot = 2.80451383793942 | epot = -21.0933882633302 | etot = -15.1869558766739 -269000 ekin = 3.52550118014125 | erot = 2.35973600910593 | epot = -21.0585255577117 | etot = -15.1732883684645 -270000 ekin = 3.50731584216641 | erot = 1.86855463358785 | epot = -21.093710946541 | etot = -15.7178404707867 -271000 ekin = 3.5675331453682 | erot = 2.0823459971557 | epot = -21.1717850302959 | etot = -15.521905887772 -272000 ekin = 2.43382567191708 | erot = 3.09591378837425 | epot = -21.2584464912718 | etot = -15.7287070309805 -273000 ekin = 2.38177594135517 | erot = 3.14028416008422 | epot = -21.3418702267283 | etot = -15.8198101252889 -274000 ekin = 2.46408091312732 | erot = 2.01407385193325 | epot = -21.3513679347441 | etot = -16.8732131696836 -275000 ekin = 2.45653813926169 | erot = 3.06780010281641 | epot = -21.3769507768006 | etot = -15.8526125347225 -276000 ekin = 2.79508720985829 | erot = 2.87011619931109 | epot = -21.3368600634473 | etot = -15.671656654278 -277000 ekin = 2.21394865880382 | erot = 2.19504097967885 | epot = -21.2606836087454 | etot = -16.8516939702627 -278000 ekin = 2.75723780567064 | erot = 3.25107227641375 | epot = -21.1755556732391 | etot = -15.1672455911547 -279000 ekin = 2.50738352588257 | erot = 1.80312795092014 | epot = -21.119949297869 | etot = -16.8094378210662 -280000 ekin = 2.35419479075042 | erot = 1.7566104351529 | epot = -21.0612865360217 | etot = -16.9504813101184 -281000 ekin = 2.54091624756361 | erot = 2.29354970120309 | epot = -21.0950091005497 | etot = -16.260543151783 -282000 ekin = 2.99712896075656 | erot = 2.42094408338315 | epot = -21.2220089565004 | etot = -15.8039359123607 -283000 ekin = 2.56696810638689 | erot = 2.10068113035835 | epot = -21.403161576838 | etot = -16.7355123400928 -284000 ekin = 2.50149529685552 | erot = 3.12894850572552 | epot = -21.5256946024495 | etot = -15.8952507998684 -285000 ekin = 2.42104861452631 | erot = 1.7773884250687 | epot = -21.6343236201921 | etot = -17.4358865805971 -286000 ekin = 1.95703367775988 | erot = 2.02947038358402 | epot = -21.6777606373854 | etot = -17.6912565760415 -287000 ekin = 2.563069553437 | erot = 2.57822888294094 | epot = -21.7096788412169 | etot = -16.568380404839 -288000 ekin = 2.18408141161779 | erot = 1.69724000161796 | epot = -21.6059228036045 | etot = -17.7246013903687 -289000 ekin = 2.32975723406079 | erot = 1.67288237726622 | epot = -21.4690249265465 | etot = -17.4663853152195 -290000 ekin = 2.22773933829104 | erot = 2.00568808096403 | epot = -21.3936416309443 | etot = -17.1602142116892 -291000 ekin = 1.46140048209222 | erot = 2.68187349132486 | epot = -21.320309661152 | etot = -17.177035687735 -292000 ekin = 2.07752653885401 | erot = 2.42042811850752 | epot = -21.2225710152689 | etot = -16.7246163579074 -293000 ekin = 2.14598735312316 | erot = 1.87232699516306 | epot = -21.1503112105659 | etot = -17.1319968622797 -294000 ekin = 2.15249843510191 | erot = 2.17548638187737 | epot = -21.1209057143321 | etot = -16.7929208973528 -295000 ekin = 2.13417246804068 | erot = 2.31578295657371 | epot = -21.023273761855 | etot = -16.5733183372406 -296000 ekin = 1.52381700282724 | erot = 2.92433462308731 | epot = -21.0839283123442 | etot = -16.6357766864297 -297000 ekin = 2.45165869902145 | erot = 2.17953392904489 | epot = -21.0491333291916 | etot = -16.4179407011252 -298000 ekin = 1.77920935759369 | erot = 2.01251348063453 | epot = -21.0971977522748 | etot = -17.3054749140465 -299000 ekin = 1.87538650376616 | erot = 1.65135039658661 | epot = -21.119277949862 | etot = -17.5925410495092 -300000 ekin = 2.3167056751994 | erot = 1.510902648654 | epot = -21.178913099451 | etot = -17.3513047755976 -301000 ekin = 2.00567209290794 | erot = 2.01270349508404 | epot = -21.2857234594098 | etot = -17.2673478714178 -302000 ekin = 1.78598592595272 | erot = 2.2354055492879 | epot = -21.3905601140029 | etot = -17.3691686387622 -303000 ekin = 2.73278841880507 | erot = 1.64856089415774 | epot = -21.3608973804115 | etot = -16.9795480674487 -304000 ekin = 2.5809493598196 | erot = 2.00558555026353 | epot = -21.400198286629 | etot = -16.8136633765459 -305000 ekin = 2.43647384348742 | erot = 2.28275438290435 | epot = -21.3863075230184 | etot = -16.6670792966266 -306000 ekin = 2.14332823539982 | erot = 2.4338461634411 | epot = -21.3233075109442 | etot = -16.7461331121032 -307000 ekin = 3.21424191196812 | erot = 3.27591538479569 | epot = -21.289790084126 | etot = -14.7996327873622 -308000 ekin = 3.45838026839176 | erot = 2.68116130354006 | epot = -21.3419403426811 | etot = -15.2023987707493 -309000 ekin = 2.38041738433959 | erot = 2.92081370932153 | epot = -21.4463399141034 | etot = -16.1451088204423 -310000 ekin = 2.50977269558789 | erot = 2.34824464102402 | epot = -21.4648074532888 | etot = -16.6067901166769 -311000 ekin = 2.57488628819259 | erot = 2.293754673538 | epot = -21.5151382155269 | etot = -16.6464972537963 -312000 ekin = 2.09623150906876 | erot = 2.93795890592974 | epot = -21.6260240426366 | etot = -16.5918336276381 -313000 ekin = 1.8184499729194 | erot = 2.28463898505893 | epot = -21.6999003790643 | etot = -17.5968114210859 -314000 ekin = 2.3228324174232 | erot = 2.19580475273396 | epot = -21.6870491287185 | etot = -17.1684119585613 -315000 ekin = 1.84546653836013 | erot = 2.13886071139629 | epot = -21.7312132691438 | etot = -17.7468860193873 -316000 ekin = 2.1657114199577 | erot = 3.03124199276298 | epot = -21.7430929234306 | etot = -16.5461395107099 -317000 ekin = 2.42793755919909 | erot = 3.57187833839244 | epot = -21.8303487369249 | etot = -15.8305328393334 -318000 ekin = 2.31418145055206 | erot = 3.02858542885927 | epot = -21.9347898317926 | etot = -16.5920229523813 -319000 ekin = 2.35032973997068 | erot = 3.16078759112674 | epot = -22.0387665246751 | etot = -16.5276491935776 -320000 ekin = 1.78202525445684 | erot = 2.83297321443624 | epot = -22.1187616541783 | etot = -17.5037631852852 -321000 ekin = 2.87441941784728 | erot = 2.26223197636944 | epot = -22.1065455913123 | etot = -16.9698941970956 -322000 ekin = 2.79013397204362 | erot = 2.68769432639935 | epot = -22.1121405540937 | etot = -16.6343122556507 -323000 ekin = 2.070121980457 | erot = 2.31830584817612 | epot = -22.1539458855415 | etot = -17.7655180569083 -324000 ekin = 2.58383941134683 | erot = 2.58296807603305 | epot = -22.1539753505051 | etot = -16.9871678631253 -325000 ekin = 3.43451304817783 | erot = 2.45405386180802 | epot = -21.938960387404 | etot = -16.0503934774181 -326000 ekin = 3.49680929786584 | erot = 2.85196633398113 | epot = -21.8204400999953 | etot = -15.4716644681484 -327000 ekin = 2.68799300805475 | erot = 2.21805195956654 | epot = -21.7892073548558 | etot = -16.8831623872345 -328000 ekin = 1.81477491971657 | erot = 2.35891534842888 | epot = -21.7275637950057 | etot = -17.5538735268602 -329000 ekin = 2.19319322627006 | erot = 2.40717958919081 | epot = -21.6826095784948 | etot = -17.0822367630339 -330000 ekin = 1.87131927244382 | erot = 2.03694340108429 | epot = -21.5934239674847 | etot = -17.6851612939566 -331000 ekin = 2.37197683084608 | erot = 1.80087022346348 | epot = -21.5641185835514 | etot = -17.3912715292419 -332000 ekin = 1.69601394569048 | erot = 2.54947032294377 | epot = -21.5986464339748 | etot = -17.3531621653406 -333000 ekin = 1.59867443991714 | erot = 2.14911483871162 | epot = -21.7162173059518 | etot = -17.9684280273231 -334000 ekin = 2.25811733625553 | erot = 2.62323988136568 | epot = -21.7749416190679 | etot = -16.8935844014467 -335000 ekin = 2.93433632601273 | erot = 3.10350297573268 | epot = -21.7966831809595 | etot = -15.7588438792141 -336000 ekin = 2.76337640462581 | erot = 2.54930710489019 | epot = -21.7180312833467 | etot = -16.4053477738307 -337000 ekin = 3.19235531401951 | erot = 3.87146146874103 | epot = -21.8022396262892 | etot = -14.7384228435286 -338000 ekin = 2.33305125173566 | erot = 2.13094194678887 | epot = -21.8068682042896 | etot = -17.3428750057651 -339000 ekin = 1.71673308889604 | erot = 2.30964121170968 | epot = -21.7941224580796 | etot = -17.7677481574739 -340000 ekin = 1.59424151294027 | erot = 3.16324993863714 | epot = -21.7679173396748 | etot = -17.0104258880973 -341000 ekin = 1.69465464335694 | erot = 3.18694861883744 | epot = -21.7067352043109 | etot = -16.8251319421165 -342000 ekin = 1.81243763026219 | erot = 2.60448215582795 | epot = -21.5993126794634 | etot = -17.1823928933732 -343000 ekin = 3.08243814047349 | erot = 2.9217466333323 | epot = -21.5855979229594 | etot = -15.5814131491536 -344000 ekin = 2.94964594107348 | erot = 3.10231272046816 | epot = -21.5506154266351 | etot = -15.4986567650935 -345000 ekin = 2.34525111670595 | erot = 2.88045261854212 | epot = -21.530734043011 | etot = -16.3050303077629 -346000 ekin = 2.03136740406842 | erot = 3.44352096435563 | epot = -21.4703041890966 | etot = -15.9954158206726 -347000 ekin = 2.34515762081498 | erot = 1.91414074840886 | epot = -21.3488386855954 | etot = -17.0895403163716 -348000 ekin = 2.76763212340836 | erot = 2.78035348102326 | epot = -21.3102796687364 | etot = -15.7622940643048 -349000 ekin = 2.29342234253801 | erot = 3.14526664575919 | epot = -21.3922932631024 | etot = -15.9536042748052 -350000 ekin = 2.17828641691343 | erot = 2.38211689163937 | epot = -21.3570978647003 | etot = -16.7966945561475 -351000 ekin = 2.2787342054874 | erot = 2.85568682453813 | epot = -21.3165609660186 | etot = -16.182139935993 -352000 ekin = 2.70894563927919 | erot = 2.77656375044279 | epot = -21.3565059314145 | etot = -15.8709965416925 -353000 ekin = 1.74748047732915 | erot = 2.14191122851256 | epot = -21.3195625770357 | etot = -17.430170871194 -354000 ekin = 2.30492780756568 | erot = 2.37159952583724 | epot = -21.3742968901642 | etot = -16.6977695567612 -355000 ekin = 2.32493886573112 | erot = 2.38411746089983 | epot = -21.339340741587 | etot = -16.6302844149561 -356000 ekin = 2.9749649543268 | erot = 2.9916655517553 | epot = -21.2468948072712 | etot = -15.2802643011891 -357000 ekin = 1.79541671946026 | erot = 2.13971792108731 | epot = -21.2216819829681 | etot = -17.2865473424205 -358000 ekin = 2.06637919290965 | erot = 1.9076530715578 | epot = -21.2447441674953 | etot = -17.2707119030278 -359000 ekin = 2.02344077580052 | erot = 2.11726163321539 | epot = -21.2183688961264 | etot = -17.0776664871105 -360000 ekin = 2.64012587839158 | erot = 2.43776362828977 | epot = -21.1472477161847 | etot = -16.0693582095033 -361000 ekin = 2.41850555983882 | erot = 2.39054736245265 | epot = -21.2133787743639 | etot = -16.4043258520724 -362000 ekin = 2.2486199222758 | erot = 2.04489136793498 | epot = -21.2088914287919 | etot = -16.9153801385811 -363000 ekin = 3.21904252076974 | erot = 1.79717950163013 | epot = -21.2620537293498 | etot = -16.24583170695 -364000 ekin = 2.9845697448498 | erot = 2.18316673460243 | epot = -21.2883338312843 | etot = -16.120597351832 -365000 ekin = 2.49427392981412 | erot = 2.31205455481896 | epot = -21.4001153296815 | etot = -16.5937868450484 -366000 ekin = 2.61706523565788 | erot = 2.20229130507574 | epot = -21.4506718008962 | etot = -16.6313152601626 -367000 ekin = 2.24650816549397 | erot = 1.87906237362998 | epot = -21.5207044850599 | etot = -17.3951339459359 -368000 ekin = 2.46672276241562 | erot = 2.37638546053105 | epot = -21.5628581383216 | etot = -16.7197499153749 -369000 ekin = 2.03614635149851 | erot = 2.85426887707092 | epot = -21.6803034764487 | etot = -16.7898882478793 -370000 ekin = 2.13410724028005 | erot = 2.17304603842012 | epot = -21.7343761700058 | etot = -17.4272228913057 -371000 ekin = 2.21722409826115 | erot = 2.11058746733929 | epot = -21.6422617131998 | etot = -17.3144501475994 -372000 ekin = 1.88083333566673 | erot = 1.90617172826127 | epot = -21.6005499693118 | etot = -17.8135449053838 -373000 ekin = 1.98298204516521 | erot = 1.78267682128409 | epot = -21.5708808628646 | etot = -17.8052219964153 -374000 ekin = 2.88981201933268 | erot = 1.90326894499807 | epot = -21.4624711307906 | etot = -16.6693901664599 -375000 ekin = 2.31951869092549 | erot = 1.92779670517485 | epot = -21.3521768069862 | etot = -17.1048614108859 -376000 ekin = 2.60113015271722 | erot = 2.31181306588444 | epot = -21.34681055463 | etot = -16.4338673360283 -377000 ekin = 2.23867315344604 | erot = 1.65923992926403 | epot = -21.2611852709131 | etot = -17.363272188203 -378000 ekin = 2.38125181613766 | erot = 2.54002618279121 | epot = -21.2390275318703 | etot = -16.3177495329414 -379000 ekin = 2.06952281308678 | erot = 2.11888196225292 | epot = -21.194025606577 | etot = -17.0056208312373 -380000 ekin = 2.59961269461524 | erot = 2.3751200788503 | epot = -21.1885781090515 | etot = -16.2138453355859 -381000 ekin = 2.42019573552876 | erot = 2.20667402504614 | epot = -21.1989968748535 | etot = -16.5721271142786 -382000 ekin = 2.04746564398744 | erot = 3.34439482672214 | epot = -21.2903574441545 | etot = -15.8984969734449 -383000 ekin = 2.65699216362738 | erot = 1.56546061375907 | epot = -21.3572338418187 | etot = -17.1347810644322 -384000 ekin = 2.43156675693926 | erot = 2.00097327452753 | epot = -21.3434156392382 | etot = -16.9108756077714 -385000 ekin = 1.95152101616516 | erot = 3.28345377140313 | epot = -21.4173973675698 | etot = -16.1824225800015 -386000 ekin = 2.10919215730741 | erot = 2.90700736383436 | epot = -21.3963452767614 | etot = -16.3801457556197 -387000 ekin = 2.34448447096483 | erot = 2.50155013212484 | epot = -21.3487258248084 | etot = -16.5026912217187 -388000 ekin = 2.71771591111729 | erot = 2.76803950274557 | epot = -21.3515918112166 | etot = -15.8658363973537 -389000 ekin = 3.06825183100775 | erot = 3.06148533146046 | epot = -21.4826430036711 | etot = -15.3529058412029 -390000 ekin = 2.56997560639923 | erot = 2.05646161654304 | epot = -21.5623801506968 | etot = -16.9359429277546 -391000 ekin = 2.1110114400687 | erot = 2.44612603817531 | epot = -21.6052888202632 | etot = -17.0481513420191 -392000 ekin = 2.58328475785099 | erot = 2.75249392862464 | epot = -21.7336094646938 | etot = -16.3978307782182 -393000 ekin = 2.03977041996533 | erot = 1.67448219405536 | epot = -21.8740604202474 | etot = -18.1598078062267 -394000 ekin = 2.1229408356241 | erot = 2.43410977254954 | epot = -21.9094739378951 | etot = -17.3524233297214 -395000 ekin = 2.48696003315341 | erot = 2.48225062557349 | epot = -21.8799685903484 | etot = -16.9107579316215 -396000 ekin = 3.18909661029635 | erot = 1.62675064803775 | epot = -21.8520000277039 | etot = -17.0361527693698 -397000 ekin = 2.39161566907255 | erot = 2.17052346752458 | epot = -21.7939512244376 | etot = -17.2318120878404 -398000 ekin = 2.29946433742664 | erot = 2.18115834594542 | epot = -21.7285069861955 | etot = -17.2478843028235 -399000 ekin = 2.65449075133045 | erot = 2.80318185995816 | epot = -21.6503181327212 | etot = -16.1926455214325 -400000 ekin = 1.800915604111 | erot = 2.76596769548035 | epot = -21.6418619272709 | etot = -17.0749786276795 -401000 ekin = 2.35073130822393 | erot = 3.1229922205774 | epot = -21.6675586342212 | etot = -16.1938351054199 -402000 ekin = 3.95550191914708 | erot = 3.58855023837881 | epot = -21.5840051268208 | etot = -14.0399529692949 -403000 ekin = 3.59615502379622 | erot = 3.44558176696768 | epot = -21.5781150073617 | etot = -14.5363782165978 -404000 ekin = 2.50360365952137 | erot = 3.01285184176069 | epot = -21.6258060641303 | etot = -16.1093505628483 -405000 ekin = 2.77241560720113 | erot = 3.10596549510783 | epot = -21.704678917892 | etot = -15.826297815583 -406000 ekin = 2.33934923007339 | erot = 2.04671975867729 | epot = -21.819104286388 | etot = -17.4330352976373 -407000 ekin = 2.34277955096234 | erot = 1.89301717692526 | epot = -21.8450916691373 | etot = -17.6092949412497 -408000 ekin = 1.91561948833426 | erot = 2.19551604353608 | epot = -21.8744041835349 | etot = -17.7632686516646 -409000 ekin = 1.98819074442449 | erot = 1.93870533007334 | epot = -21.921903026697 | etot = -17.9950069521992 -410000 ekin = 1.59047218684375 | erot = 1.93259851333214 | epot = -21.969890787558 | etot = -18.4468200873821 -411000 ekin = 1.88305362601542 | erot = 2.47249081001963 | epot = -22.0985208042931 | etot = -17.742976368258 -412000 ekin = 2.51301623282815 | erot = 2.67550740966365 | epot = -22.2078537029906 | etot = -17.0193300604988 -413000 ekin = 2.81407439938451 | erot = 3.21402559358062 | epot = -22.1310120840187 | etot = -16.1029120910536 -414000 ekin = 2.79247479268938 | erot = 2.73425265524033 | epot = -22.0977113063587 | etot = -16.570983858429 -415000 ekin = 2.47916660937974 | erot = 2.2538291443672 | epot = -22.1646477745644 | etot = -17.4316520208175 -416000 ekin = 3.33232223339091 | erot = 1.56386062957 | epot = -22.1461937000839 | etot = -17.250010837123 -417000 ekin = 3.95877285814837 | erot = 2.43917045295873 | epot = -22.0789469190762 | etot = -15.6810036079691 -418000 ekin = 2.77978041892218 | erot = 2.67961998913593 | epot = -21.9429456651673 | etot = -16.4835452571092 -419000 ekin = 2.38024484823696 | erot = 2.99229133054455 | epot = -21.8677152868896 | etot = -16.4951791081081 -420000 ekin = 1.80871194953159 | erot = 1.84151089264678 | epot = -21.8596865313185 | etot = -18.2094636891401 -421000 ekin = 1.25971024821532 | erot = 1.84154088985399 | epot = -21.8144945739243 | etot = -18.713243435855 -422000 ekin = 1.38801644153196 | erot = 2.76287955544763 | epot = -21.9448046693442 | etot = -17.7939086723646 -423000 ekin = 1.61378102360038 | erot = 3.08643589903684 | epot = -21.9876910184367 | etot = -17.2874740957995 -424000 ekin = 2.38187559636676 | erot = 2.03497345340564 | epot = -22.0529622043822 | etot = -17.6361131546098 -425000 ekin = 2.30172600419957 | erot = 2.56124787306544 | epot = -22.0909144547264 | etot = -17.2279405774613 -426000 ekin = 2.08135734353848 | erot = 3.11029155110106 | epot = -22.0318884881515 | etot = -16.8402395935119 -427000 ekin = 2.14905284759742 | erot = 2.44063059706749 | epot = -21.9221859408584 | etot = -17.3325024961935 -428000 ekin = 1.77884336055357 | erot = 1.65616500997461 | epot = -21.9003025672496 | etot = -18.4652941967214 -429000 ekin = 1.64634843235491 | erot = 2.54977814749917 | epot = -21.8505053104909 | etot = -17.6543787306368 -430000 ekin = 2.66566369380165 | erot = 2.85826638798746 | epot = -21.8749831872768 | etot = -16.3510531054877 -431000 ekin = 2.77262842672213 | erot = 1.57008239418362 | epot = -21.8682859290024 | etot = -17.5255751080967 -432000 ekin = 2.55459213758159 | erot = 1.62943387255927 | epot = -21.8357562133881 | etot = -17.6517302032472 -433000 ekin = 1.99645419170627 | erot = 2.46386731011038 | epot = -21.9426115259012 | etot = -17.4822900240846 -434000 ekin = 3.03855037499723 | erot = 2.70114732868002 | epot = -22.0521183162706 | etot = -16.3124206125934 -435000 ekin = 3.56249359412514 | erot = 1.3916907800745 | epot = -22.1907087359577 | etot = -17.236524361758 -436000 ekin = 2.9919519436941 | erot = 2.00780906096746 | epot = -22.1944569501235 | etot = -17.194695945462 -437000 ekin = 3.22983002449305 | erot = 1.78457838368284 | epot = -22.2079862630257 | etot = -17.1935778548498 -438000 ekin = 2.89357954274282 | erot = 1.84712438388029 | epot = -22.1640149633625 | etot = -17.4233110367394 -439000 ekin = 2.43548109922482 | erot = 2.69725667220989 | epot = -22.15552566419 | etot = -17.0227878927552 -440000 ekin = 2.2623759777343 | erot = 3.0053291392984 | epot = -22.1911581748161 | etot = -16.9234530577834 -441000 ekin = 2.91169601545459 | erot = 2.87109172357543 | epot = -22.3349024428918 | etot = -16.5521147038618 -442000 ekin = 2.09099397022228 | erot = 1.73520313922453 | epot = -22.4051258365299 | etot = -18.5789287270831 -443000 ekin = 1.89190436364779 | erot = 2.00338805773041 | epot = -22.4571595679749 | etot = -18.5618671465967 -444000 ekin = 2.07260612589383 | erot = 2.15261859961606 | epot = -22.4762155543905 | etot = -18.2509908288806 -445000 ekin = 2.10794043544074 | erot = 2.27849500108989 | epot = -22.5289113655649 | etot = -18.1424759290343 -446000 ekin = 2.43249129570082 | erot = 2.85798785841701 | epot = -22.5578450371516 | etot = -17.2673658830337 -447000 ekin = 2.18427449291498 | erot = 2.99487058702881 | epot = -22.633209665243 | etot = -17.4540645852992 -448000 ekin = 2.33125251154888 | erot = 2.9537271150568 | epot = -22.6544934614541 | etot = -17.3695138348484 -449000 ekin = 2.34830834177129 | erot = 2.93433423081578 | epot = -22.6524261630772 | etot = -17.3697835904901 -450000 ekin = 1.83059864091627 | erot = 1.69583085832556 | epot = -22.5959718193007 | etot = -19.0695423200588 -451000 ekin = 1.97008420530444 | erot = 1.93005789483906 | epot = -22.6042016377466 | etot = -18.7040595376031 -452000 ekin = 1.36031716300771 | erot = 1.88416646481667 | epot = -22.5654500281941 | etot = -19.3209664003698 -453000 ekin = 2.08394677326601 | erot = 2.55637003071468 | epot = -22.3996731437447 | etot = -17.759356339764 -454000 ekin = 1.46122132979162 | erot = 2.1932504558799 | epot = -22.2559783518549 | etot = -18.6015065661834 -455000 ekin = 1.66159562683808 | erot = 2.72214658377912 | epot = -22.1100881227337 | etot = -17.7263459121165 -456000 ekin = 2.35139002285135 | erot = 1.99736695780608 | epot = -22.0265180206658 | etot = -17.6777610400084 -457000 ekin = 2.02337666353787 | erot = 2.36288174917835 | epot = -21.9870419865869 | etot = -17.6007835738707 -458000 ekin = 1.74388716034853 | erot = 2.25704341258625 | epot = -22.0124765184275 | etot = -18.0115459454927 -459000 ekin = 2.51302694941202 | erot = 2.31610812350976 | epot = -22.0905335599533 | etot = -17.2613984870315 -460000 ekin = 2.20235980851235 | erot = 2.00073208070752 | epot = -22.0624281815267 | etot = -17.8593362923069 -461000 ekin = 2.27697813860512 | erot = 2.92153186175593 | epot = -22.0043780203814 | etot = -16.8058680200203 -462000 ekin = 2.61751250591993 | erot = 1.79446367088042 | epot = -22.034566251344 | etot = -17.6225900745436 -463000 ekin = 2.59076396942114 | erot = 3.29959067151568 | epot = -21.9680597931617 | etot = -16.0777051522249 -464000 ekin = 2.18897688760924 | erot = 2.37342380725927 | epot = -21.9014176363544 | etot = -17.3390169414859 -465000 ekin = 2.55336811292171 | erot = 3.60208553232432 | epot = -21.8218243406516 | etot = -15.6663706954055 -466000 ekin = 1.98087073364117 | erot = 2.88377492118972 | epot = -21.8240279062597 | etot = -16.9593822514288 -467000 ekin = 1.63963444033068 | erot = 2.61720118783829 | epot = -21.9072568806945 | etot = -17.6504212525255 -468000 ekin = 1.11353612829142 | erot = 3.36362638075105 | epot = -21.9675488944805 | etot = -17.490386385438 -469000 ekin = 1.72228182007047 | erot = 2.77659856111655 | epot = -21.9967286251288 | etot = -17.4978482439417 -470000 ekin = 1.86957223270987 | erot = 2.88200736733016 | epot = -22.0532435258199 | etot = -17.3016639257798 -471000 ekin = 2.73889257490363 | erot = 2.33805868565127 | epot = -22.1018048913227 | etot = -17.0248536307678 -472000 ekin = 2.69336835751318 | erot = 2.14497398823592 | epot = -22.1783319655624 | etot = -17.3399896198133 -473000 ekin = 2.2834012228809 | erot = 2.08779065134065 | epot = -22.2062566289287 | etot = -17.8350647547071 -474000 ekin = 2.23753393343421 | erot = 2.18021358366907 | epot = -22.2186470965394 | etot = -17.8008995794361 -475000 ekin = 2.52144972759887 | erot = 2.10742888877791 | epot = -22.2200376200674 | etot = -17.5911590036907 -476000 ekin = 2.21750839437398 | erot = 1.76993465858266 | epot = -22.1228407781581 | etot = -18.1353977252014 -477000 ekin = 2.49639604606981 | erot = 2.38997154938614 | epot = -22.0914213950017 | etot = -17.2050537995458 -478000 ekin = 1.92476411077776 | erot = 2.05068061613981 | epot = -22.1165013146126 | etot = -18.141056587695 -479000 ekin = 2.27814065534966 | erot = 3.09902158675158 | epot = -22.1039609371193 | etot = -16.726798695018 -480000 ekin = 1.67684718675217 | erot = 2.75298455656157 | epot = -22.107572084908 | etot = -17.6777403415942 -481000 ekin = 1.82004035403442 | erot = 2.94243611851488 | epot = -22.0570042571709 | etot = -17.2945277846216 -482000 ekin = 2.15620792762657 | erot = 2.07225318674483 | epot = -22.0195504604851 | etot = -17.7910893461137 -483000 ekin = 1.49597937205778 | erot = 1.99748154603235 | epot = -21.9846691787552 | etot = -18.4912082606651 -484000 ekin = 1.84801031899852 | erot = 2.3383930614213 | epot = -22.057622803598 | etot = -17.8712194231781 -485000 ekin = 1.63994449952444 | erot = 2.49474020960602 | epot = -22.0873319631203 | etot = -17.9526472539898 -486000 ekin = 1.86878710017944 | erot = 2.15121977781065 | epot = -22.0738722433192 | etot = -18.0538653653291 -487000 ekin = 2.36575535267025 | erot = 3.10125401276719 | epot = -22.1449283981519 | etot = -16.6779190327145 -488000 ekin = 2.28442246943194 | erot = 3.25683393002513 | epot = -22.0988506325681 | etot = -16.557594233111 -489000 ekin = 2.42271484675 | erot = 2.54542145912102 | epot = -22.0089541135478 | etot = -17.0408178076768 -490000 ekin = 2.15700463004959 | erot = 3.54046810332719 | epot = -21.9046622319151 | etot = -16.2071894985383 -491000 ekin = 2.21877065503535 | erot = 2.48745097433189 | epot = -21.7908019627883 | etot = -17.084580333421 -492000 ekin = 2.42517437413502 | erot = 2.76311171529555 | epot = -21.7601749752715 | etot = -16.5718888858409 -493000 ekin = 1.78704503482097 | erot = 2.27560531894265 | epot = -21.8193757259442 | etot = -17.7567253721806 -494000 ekin = 2.08676036701357 | erot = 2.99995787427429 | epot = -21.8611051542237 | etot = -16.7743869129358 -495000 ekin = 2.13526814465422 | erot = 2.49327519100043 | epot = -21.9512664264056 | etot = -17.322723090751 -496000 ekin = 2.04396376951351 | erot = 2.616205394925 | epot = -21.9926597066748 | etot = -17.3324905422363 -497000 ekin = 2.5138400992253 | erot = 1.7082513952147 | epot = -21.9316573881385 | etot = -17.7095658936985 -498000 ekin = 2.15599563393455 | erot = 1.7954584756616 | epot = -21.8684844569259 | etot = -17.9170303473298 -499000 ekin = 3.01748439271979 | erot = 1.75754764004202 | epot = -21.8933218662966 | etot = -17.1182898335348 -500000 ekin = 2.75260982901106 | erot = 2.51842805388796 | epot = -21.8943946135574 | etot = -16.6233567306584 -501000 ekin = 2.67931288903133 | erot = 3.01160406637169 | epot = -21.7750232065095 | etot = -16.0841062511065 -502000 ekin = 1.89360306182664 | erot = 3.89791941021244 | epot = -21.6573468922303 | etot = -15.8658244201912 -503000 ekin = 1.79321931974651 | erot = 2.94204976962205 | epot = -21.4684952360274 | etot = -16.7332261466588 -504000 ekin = 1.67757593959819 | erot = 3.03667519772553 | epot = -21.3740498051044 | etot = -16.6597986677806 -505000 ekin = 2.71879314198246 | erot = 2.13553052885653 | epot = -21.3748517524097 | etot = -16.5205280815707 -506000 ekin = 2.26416011641767 | erot = 2.0398390357387 | epot = -21.3744734731022 | etot = -17.0704743209458 -507000 ekin = 3.1361217829786 | erot = 2.43598082432092 | epot = -21.4637546760327 | etot = -15.8916520687332 -508000 ekin = 2.50986106907072 | erot = 2.54739392181407 | epot = -21.6231060681634 | etot = -16.5658510772786 -509000 ekin = 2.11468804004737 | erot = 2.82565642150503 | epot = -21.7737120459513 | etot = -16.8333675843989 -510000 ekin = 2.15001055304937 | erot = 1.42727017491937 | epot = -21.8417870574445 | etot = -18.2645063294758 -511000 ekin = 2.52545394756595 | erot = 2.75161712587392 | epot = -21.9086876613652 | etot = -16.6316165879253 -512000 ekin = 2.30866784309731 | erot = 2.74554976662385 | epot = -21.9096028664776 | etot = -16.8553852567564 -513000 ekin = 2.48902345599678 | erot = 2.14823762928075 | epot = -21.8729373600799 | etot = -17.2356762748023 -514000 ekin = 2.80071109914887 | erot = 2.54489890263222 | epot = -22.0260959105663 | etot = -16.6804859087852 -515000 ekin = 2.54951114466539 | erot = 1.81830545608794 | epot = -22.1182236024141 | etot = -17.7504070016608 -516000 ekin = 2.82429114749713 | erot = 2.22223190254033 | epot = -22.2027443448738 | etot = -17.1562212948364 -517000 ekin = 2.0440652856654 | erot = 2.05268379810237 | epot = -22.2270328001489 | etot = -18.1302837163811 -518000 ekin = 2.19098614618396 | erot = 2.7523349010516 | epot = -22.2209877154936 | etot = -17.2776666682581 -519000 ekin = 2.24036502705842 | erot = 2.22532553600967 | epot = -22.3180679614818 | etot = -17.8523773984137 -520000 ekin = 1.89058003919379 | erot = 2.20041260684313 | epot = -22.4024099853452 | etot = -18.3114173393082 -521000 ekin = 2.59235690452872 | erot = 1.87867658572832 | epot = -22.562076955749 | etot = -18.0910434654919 -522000 ekin = 3.47612340255834 | erot = 1.7709131526267 | epot = -22.6560013672146 | etot = -17.4089648120295 -523000 ekin = 2.8697331156896 | erot = 2.45931135481363 | epot = -22.7015468187877 | etot = -17.3725023482845 -524000 ekin = 2.43256318748704 | erot = 2.35726786724124 | epot = -22.6382055947878 | etot = -17.8483745400596 -525000 ekin = 1.5862220801759 | erot = 2.67712917770356 | epot = -22.6016118927226 | etot = -18.3382606348432 -526000 ekin = 1.68941966580457 | erot = 1.5638733848976 | epot = -22.5489288531345 | etot = -19.2956358024323 -527000 ekin = 2.25322718958956 | erot = 1.91908592764601 | epot = -22.4417549635527 | etot = -18.2694418463171 -528000 ekin = 2.66412422381676 | erot = 2.81704928468163 | epot = -22.4249217233809 | etot = -16.9437482148825 -529000 ekin = 2.68379060052796 | erot = 3.01205280488721 | epot = -22.4295574265689 | etot = -16.7337140211537 -530000 ekin = 2.58073227215729 | erot = 2.12870295195894 | epot = -22.2883086480464 | etot = -17.5788734239302 -531000 ekin = 2.96770457160389 | erot = 2.35391742452841 | epot = -22.1856711738739 | etot = -16.8640491777416 -532000 ekin = 2.56038964370913 | erot = 2.30878740571672 | epot = -22.1997799918585 | etot = -17.3306029424327 -533000 ekin = 2.47143825522096 | erot = 2.96338918263318 | epot = -22.2065233272061 | etot = -16.7716958893519 -534000 ekin = 2.10112886915673 | erot = 2.06170735341251 | epot = -22.2366529232829 | etot = -18.0738167007137 -535000 ekin = 3.76894732289841 | erot = 2.64646203076619 | epot = -22.2276744548843 | etot = -15.8122651012197 -536000 ekin = 2.7696162230836 | erot = 1.95805234771211 | epot = -22.1654529173378 | etot = -17.4377843465421 -537000 ekin = 2.84154244437419 | erot = 2.62704512023094 | epot = -22.0849688339382 | etot = -16.6163812693331 -538000 ekin = 2.68442563578381 | erot = 2.11441739965432 | epot = -22.0125688846837 | etot = -17.2137258492456 -539000 ekin = 2.71421145807769 | erot = 2.40915133591281 | epot = -22.1313332530722 | etot = -17.0079704590817 -540000 ekin = 2.43518407250594 | erot = 2.49363815768251 | epot = -22.2749632551308 | etot = -17.3461410249423 -541000 ekin = 3.40444579850308 | erot = 2.79359613706622 | epot = -22.3466180642397 | etot = -16.1485761286704 -542000 ekin = 2.43275262454037 | erot = 2.8926712949891 | epot = -22.3556133688796 | etot = -17.0301894493501 -543000 ekin = 2.33375802900842 | erot = 2.87822266703542 | epot = -22.354503031092 | etot = -17.1425223350481 -544000 ekin = 2.20372430185484 | erot = 1.45976141003991 | epot = -22.3227611685585 | etot = -18.6592754566638 -545000 ekin = 2.44172510086271 | erot = 2.14426798374485 | epot = -22.3064237448696 | etot = -17.720430660262 -546000 ekin = 1.97339115566054 | erot = 2.22847557914697 | epot = -22.2636677476263 | etot = -18.0618010128188 -547000 ekin = 2.54002001617723 | erot = 1.88945501268906 | epot = -22.2158143598027 | etot = -17.7863393309365 -548000 ekin = 1.68526456618955 | erot = 1.65049155866197 | epot = -22.1214578510425 | etot = -18.785701726191 -549000 ekin = 1.87014690614356 | erot = 2.68376307045224 | epot = -22.3040985050477 | etot = -17.7501885284519 -550000 ekin = 1.81229877740871 | erot = 1.59166644509217 | epot = -22.4560870327802 | etot = -19.0521218102793 -551000 ekin = 2.18773128797504 | erot = 2.27087388044657 | epot = -22.5158361799812 | etot = -18.0572310115596 -552000 ekin = 2.05249497087455 | erot = 2.50761265901319 | epot = -22.5719393540102 | etot = -18.0118317241225 -553000 ekin = 2.95454924363313 | erot = 2.14558063826841 | epot = -22.6616695566088 | etot = -17.5615396747072 -554000 ekin = 2.82907288726943 | erot = 1.93583607418193 | epot = -22.8114472173086 | etot = -18.0465382558572 -555000 ekin = 2.39144194814065 | erot = 2.2690346714923 | epot = -22.8607776699892 | etot = -18.2003010503562 -556000 ekin = 2.29377130416531 | erot = 2.58082229477443 | epot = -22.9123559572369 | etot = -18.0377623582971 -557000 ekin = 2.83942594504113 | erot = 1.46630323732685 | epot = -22.9955247836668 | etot = -18.6897956012988 -558000 ekin = 2.74466783679159 | erot = 2.01704787654692 | epot = -23.0269943374553 | etot = -18.2652786241168 -559000 ekin = 3.32013685758138 | erot = 2.33070588278053 | epot = -23.0724440783111 | etot = -17.4216013379492 -560000 ekin = 3.06575014862304 | erot = 2.3240772361437 | epot = -23.058452120381 | etot = -17.6686247356143 -561000 ekin = 2.86678914129224 | erot = 2.08494050984238 | epot = -22.9757329649367 | etot = -18.0240033138021 -562000 ekin = 3.27279507804287 | erot = 2.51484206553918 | epot = -22.8763400547029 | etot = -17.0887029111208 -563000 ekin = 2.66038070150058 | erot = 1.64116530766161 | epot = -22.8496252506975 | etot = -18.5480792415353 -564000 ekin = 2.80463843262516 | erot = 2.5266606313835 | epot = -22.8040898690867 | etot = -17.4727908050781 -565000 ekin = 2.64623234011006 | erot = 2.04560086917498 | epot = -22.7528472206811 | etot = -18.061014011396 -566000 ekin = 2.31861442156789 | erot = 2.17941765713979 | epot = -22.7559143900141 | etot = -18.2578823113064 -567000 ekin = 1.93226018038665 | erot = 2.82020539323088 | epot = -22.7113049006743 | etot = -17.9588393270567 -568000 ekin = 2.20139908423163 | erot = 2.2173471641442 | epot = -22.7309883250972 | etot = -18.3122420767214 -569000 ekin = 2.47190977966691 | erot = 2.65968832242268 | epot = -22.6724326928842 | etot = -17.5408345907946 -570000 ekin = 2.43697670060318 | erot = 1.88669477532771 | epot = -22.6652860601546 | etot = -18.3416145842237 -571000 ekin = 2.89014026085716 | erot = 2.95617526869999 | epot = -22.6585089246084 | etot = -16.8121933950513 -572000 ekin = 1.93596118948626 | erot = 3.77290573984751 | epot = -22.617986049283 | etot = -16.9091191199493 -573000 ekin = 2.4045463471171 | erot = 2.31316721466246 | epot = -22.5941857447927 | etot = -17.8764721830131 -574000 ekin = 1.69171540489496 | erot = 2.32939319863948 | epot = -22.6485181547002 | etot = -18.6274095511658 -575000 ekin = 1.84147438222145 | erot = 1.86451086977537 | epot = -22.7257563443532 | etot = -19.0197710923563 -576000 ekin = 3.22125710715105 | erot = 2.95826776175095 | epot = -22.6735851458116 | etot = -16.4940602769096 -577000 ekin = 2.86653117003728 | erot = 2.88010628292138 | epot = -22.6061554079341 | etot = -16.8595179549754 -578000 ekin = 2.38032268318987 | erot = 2.76710196021751 | epot = -22.4015577816723 | etot = -17.2541331382649 -579000 ekin = 2.40088404436444 | erot = 1.99411758494037 | epot = -22.2441807849414 | etot = -17.8491791556366 -580000 ekin = 2.62022193893445 | erot = 1.97772953708398 | epot = -22.0981459564787 | etot = -17.5001944804602 -581000 ekin = 2.04609920382364 | erot = 3.0202197191752 | epot = -21.9713515823037 | etot = -16.9050326593048 -582000 ekin = 2.17556767215606 | erot = 3.10885810822424 | epot = -21.8451828402321 | etot = -16.5607570598518 -583000 ekin = 2.12792577884129 | erot = 2.7142175246668 | epot = -21.8090540347999 | etot = -16.9669107312918 -584000 ekin = 2.99197492146328 | erot = 2.6185428756741 | epot = -21.8014711662179 | etot = -16.1909533690805 -585000 ekin = 2.41600413666429 | erot = 2.49968403996098 | epot = -21.7582079751419 | etot = -16.8425197985166 -586000 ekin = 3.57880609498067 | erot = 1.99026777936244 | epot = -21.7793800190221 | etot = -16.210306144679 -587000 ekin = 3.53569318795882 | erot = 1.96660845702856 | epot = -21.7574182658133 | etot = -16.255116620826 -588000 ekin = 2.80385841316338 | erot = 1.58927534150911 | epot = -21.7290695763864 | etot = -17.3359358217139 -589000 ekin = 2.31178332958482 | erot = 2.19605556561577 | epot = -21.7771889269559 | etot = -17.2693500317553 -590000 ekin = 2.57159955455667 | erot = 1.71441305781987 | epot = -21.7801644206484 | etot = -17.4941518082718 -591000 ekin = 1.90027597697965 | erot = 3.80794292513097 | epot = -21.8693595444135 | etot = -16.1611406423028 -592000 ekin = 2.10287592275467 | erot = 2.85572724854609 | epot = -21.913245820329 | etot = -16.9546426490283 -593000 ekin = 1.6630679389305 | erot = 2.45937970675131 | epot = -21.9499391362603 | etot = -17.8274914905785 -594000 ekin = 1.85147249869391 | erot = 2.37596539021724 | epot = -22.0748010854883 | etot = -17.8473631965771 -595000 ekin = 1.62801913987931 | erot = 2.13760745860405 | epot = -22.2650343535207 | etot = -18.4994077550374 -596000 ekin = 1.8507787756783 | erot = 1.55277904845736 | epot = -22.3618759263936 | etot = -18.9583181022579 -597000 ekin = 2.21873580046471 | erot = 2.31247364510899 | epot = -22.4218283315557 | etot = -17.890618885982 -598000 ekin = 1.87152940931079 | erot = 3.02770945247868 | epot = -22.4928956008977 | etot = -17.5936567391082 -599000 ekin = 2.84160333456022 | erot = 2.19202304201413 | epot = -22.5210806388342 | etot = -17.4874542622599 -600000 ekin = 2.63824255094171 | erot = 2.13280883838531 | epot = -22.4361553764614 | etot = -17.6651039871344 -601000 ekin = 2.95991744971104 | erot = 3.20891387142304 | epot = -22.3089419175364 | etot = -16.1401105964023 -602000 ekin = 2.94287171911394 | erot = 2.6801544694314 | epot = -22.2205146380182 | etot = -16.5974884494729 -603000 ekin = 2.59651768027528 | erot = 2.70994674634417 | epot = -22.1626040385702 | etot = -16.8561396119508 -604000 ekin = 1.79237423166219 | erot = 2.11638057359598 | epot = -22.1934477586593 | etot = -18.2846929534011 -605000 ekin = 1.83068473031177 | erot = 2.2795743818689 | epot = -22.2254684973409 | etot = -18.1152093851602 -606000 ekin = 2.3318585405123 | erot = 2.19626289047853 | epot = -22.1692552740621 | etot = -17.6411338430713 -607000 ekin = 2.71184010988538 | erot = 2.97108975720824 | epot = -22.1536579122904 | etot = -16.4707280451968 -608000 ekin = 2.42009843612052 | erot = 2.41609650030392 | epot = -22.110570505977 | etot = -17.2743755695526 -609000 ekin = 1.88829617874732 | erot = 2.63290748875975 | epot = -21.9999822454274 | etot = -17.4787785779203 -610000 ekin = 3.00361337450473 | erot = 2.17709909276457 | epot = -21.9226199750059 | etot = -16.7419075077366 -611000 ekin = 2.45804405292799 | erot = 2.74756316868512 | epot = -21.9190479764513 | etot = -16.7134407548382 -612000 ekin = 2.52217588638913 | erot = 2.13391253924555 | epot = -21.9544188877756 | etot = -17.2983304621409 -613000 ekin = 3.03676008822021 | erot = 2.11841016157454 | epot = -22.0017416346015 | etot = -16.8465713848068 -614000 ekin = 2.28555718180926 | erot = 3.0054092802111 | epot = -22.0761965028491 | etot = -16.7852300408287 -615000 ekin = 1.68510287809685 | erot = 2.62386193001633 | epot = -22.0327006368424 | etot = -17.7237358287293 -616000 ekin = 1.93880828018173 | erot = 2.84237691352502 | epot = -22.0612297066235 | etot = -17.2800445129167 -617000 ekin = 2.16704933019324 | erot = 2.51662857724103 | epot = -22.0595683849495 | etot = -17.3758904775152 -618000 ekin = 3.09933970351517 | erot = 2.74545743402536 | epot = -22.0170483082271 | etot = -16.1722511706866 -619000 ekin = 3.43176670397203 | erot = 2.12195823326365 | epot = -21.9875785418916 | etot = -16.4338536046559 -620000 ekin = 4.28780554984769 | erot = 2.22709196760532 | epot = -21.9605251543896 | etot = -15.4456276369365 -621000 ekin = 3.08171244822519 | erot = 2.57159564010567 | epot = -21.9025163812385 | etot = -16.2492082929076 -622000 ekin = 2.7316886075754 | erot = 2.62820058118157 | epot = -21.8412338594045 | etot = -16.4813446706475 -623000 ekin = 2.85452079274903 | erot = 2.89943500147414 | epot = -21.6852443941174 | etot = -15.9312885998942 -624000 ekin = 2.03273271064347 | erot = 3.41737453659275 | epot = -21.5180611078538 | etot = -16.0679538606176 -625000 ekin = 2.93860287466086 | erot = 2.6777302302364 | epot = -21.3855450802948 | etot = -15.7692119753975 -626000 ekin = 2.62772208534213 | erot = 2.18165419852424 | epot = -21.3747765229082 | etot = -16.5654002390418 -627000 ekin = 2.31977818310487 | erot = 2.39484209061113 | epot = -21.4372090577008 | etot = -16.7225887839848 -628000 ekin = 2.22183190227213 | erot = 2.76412054255638 | epot = -21.5969078027883 | etot = -16.6109553579598 -629000 ekin = 2.21761787409423 | erot = 1.98066149405245 | epot = -21.7578561859453 | etot = -17.5595768177986 -630000 ekin = 2.47350494176362 | erot = 2.13931642231374 | epot = -21.7773766650218 | etot = -17.1645553009445 -631000 ekin = 2.05047278007876 | erot = 1.79296462014617 | epot = -21.7869475538217 | etot = -17.9435101535968 -632000 ekin = 1.64845667747476 | erot = 3.28396465847893 | epot = -21.8333012025329 | etot = -16.9008798665792 -633000 ekin = 2.3500132343185 | erot = 2.3390975332878 | epot = -21.9539301797825 | etot = -17.2648194121762 -634000 ekin = 2.35704893279043 | erot = 2.46483254513169 | epot = -22.0204072629832 | etot = -17.1985257850611 -635000 ekin = 1.98907577162676 | erot = 3.37071781675284 | epot = -22.0690924871448 | etot = -16.7092988987652 -636000 ekin = 2.50984196335062 | erot = 2.48688994533939 | epot = -22.0714906026256 | etot = -17.0747586939356 -637000 ekin = 2.77501317112847 | erot = 2.80709332215511 | epot = -21.9923972278242 | etot = -16.4102907345407 -638000 ekin = 2.43799129572064 | erot = 2.7900719850463 | epot = -22.0591413868446 | etot = -16.8310781060777 -639000 ekin = 1.88073995546173 | erot = 2.09679843998312 | epot = -22.0499554202513 | etot = -18.0724170248065 -640000 ekin = 2.08188045172846 | erot = 3.35894090591918 | epot = -21.9976614802368 | etot = -16.5568401225891 -641000 ekin = 2.09182367506332 | erot = 2.24091541077085 | epot = -22.0969663672431 | etot = -17.7642272814089 -642000 ekin = 2.29630816296813 | erot = 2.69496533496291 | epot = -22.1529742829376 | etot = -17.1617007850065 -643000 ekin = 2.73580847855276 | erot = 2.20074971448877 | epot = -22.0965451673466 | etot = -17.1599869743051 -644000 ekin = 2.877547382531 | erot = 3.41752705378106 | epot = -22.1314614085221 | etot = -15.8363869722101 -645000 ekin = 2.42917363330758 | erot = 2.10617126422418 | epot = -22.0684179655268 | etot = -17.533073067995 -646000 ekin = 2.69471397724187 | erot = 1.80009045225372 | epot = -21.8990804127739 | etot = -17.4042759832783 -647000 ekin = 2.47700110999565 | erot = 1.99221351689819 | epot = -21.6986646197608 | etot = -17.229449992867 -648000 ekin = 2.27330015032657 | erot = 1.67398094476719 | epot = -21.7984825454864 | etot = -17.8512014503927 -649000 ekin = 2.5628574039565 | erot = 1.74923984575743 | epot = -22.1937498986979 | etot = -17.881652648984 -650000 ekin = 2.76035969172866 | erot = 2.20984080080438 | epot = -22.3536470081185 | etot = -17.3834465155854 -651000 ekin = 2.262551545237 | erot = 3.27496991661067 | epot = -22.4274148303114 | etot = -16.8898933684638 -652000 ekin = 2.3727982819665 | erot = 2.29630046443082 | epot = -22.4456643066011 | etot = -17.7765655602038 -653000 ekin = 2.07651844100825 | erot = 2.14699861111497 | epot = -22.4487464586908 | etot = -18.2252294065676 -654000 ekin = 2.31499263290336 | erot = 1.84798657187726 | epot = -22.471548114837 | etot = -18.3085689100564 -655000 ekin = 2.12344600536595 | erot = 1.79742316518918 | epot = -22.4407504825061 | etot = -18.519881311951 -656000 ekin = 2.44238672537433 | erot = 2.33314467296101 | epot = -22.4050518721077 | etot = -17.6295204737724 -657000 ekin = 2.44684720738067 | erot = 2.87010904355218 | epot = -22.3954429054341 | etot = -17.0784866545012 -658000 ekin = 2.49369435044193 | erot = 2.86933833355583 | epot = -22.3577847118898 | etot = -16.9947520278921 -659000 ekin = 3.38707666874149 | erot = 2.79117377884123 | epot = -22.2233688708269 | etot = -16.0451184232442 -660000 ekin = 2.69464750718905 | erot = 1.98877163007961 | epot = -22.0868371976707 | etot = -17.403418060402 -661000 ekin = 2.2148438610813 | erot = 2.52686187560576 | epot = -21.9324475602905 | etot = -17.1907418236035 -662000 ekin = 2.04483468145689 | erot = 2.52786214958084 | epot = -21.8656118118386 | etot = -17.2929149808009 -663000 ekin = 2.25554994547888 | erot = 2.29981193022507 | epot = -21.812115133329 | etot = -17.256753257625 -664000 ekin = 2.38378154392877 | erot = 1.87242521142835 | epot = -21.7163692740767 | etot = -17.4601625187195 -665000 ekin = 2.64936843119576 | erot = 2.2989986114753 | epot = -21.6597356727187 | etot = -16.7113686300476 -666000 ekin = 1.64494457505824 | erot = 2.30638161556456 | epot = -21.5641898301393 | etot = -17.6128636395165 -667000 ekin = 1.65735220589392 | erot = 2.82614341732318 | epot = -21.4751653585362 | etot = -16.9916697353191 -668000 ekin = 2.49844825113869 | erot = 3.27950898400314 | epot = -21.3387145475146 | etot = -15.5607573123727 -669000 ekin = 1.61611201967415 | erot = 2.67203522811057 | epot = -21.2655442255718 | etot = -16.9773969777871 -670000 ekin = 2.23077474650818 | erot = 2.61363425835144 | epot = -21.2008892493679 | etot = -16.3564802445083 -671000 ekin = 2.26765830930916 | erot = 2.16388121545907 | epot = -21.1515274648835 | etot = -16.7199879401153 -672000 ekin = 1.94916146819698 | erot = 1.65479713709716 | epot = -21.0650678898704 | etot = -17.4611092845762 -673000 ekin = 1.92556066199439 | erot = 2.07900172108796 | epot = -21.0394363569888 | etot = -17.0348739739065 -674000 ekin = 2.12432357869025 | erot = 2.16781085660272 | epot = -21.0725830613714 | etot = -16.7804486260784 -675000 ekin = 2.06851819258986 | erot = 2.48317287761026 | epot = -21.1036073609477 | etot = -16.5519162907476 -676000 ekin = 2.45484997181755 | erot = 2.79183078710855 | epot = -21.1301283632782 | etot = -15.8834476043521 -677000 ekin = 2.20334154136532 | erot = 2.62444584525113 | epot = -21.1495626618894 | etot = -16.321775275273 -678000 ekin = 2.1472401432145 | erot = 2.79545747432262 | epot = -21.0405241444794 | etot = -16.0978265269423 -679000 ekin = 2.17033413623502 | erot = 2.18513653140294 | epot = -20.9421185444833 | etot = -16.5866478768454 -680000 ekin = 2.0995303513191 | erot = 2.68744418062154 | epot = -20.96987060062 | etot = -16.1828960686793 -681000 ekin = 2.18304447310098 | erot = 1.84812119436561 | epot = -21.0743862151371 | etot = -17.0432205476705 -682000 ekin = 3.04278123794939 | erot = 2.40409586716963 | epot = -21.0797568548333 | etot = -15.6328797497143 -683000 ekin = 2.86269023881706 | erot = 2.09728443896194 | epot = -21.0991655055583 | etot = -16.1391908277793 -684000 ekin = 1.98767037715953 | erot = 2.99591968828981 | epot = -21.1362036730577 | etot = -16.1526136076083 -685000 ekin = 1.57295457528713 | erot = 2.03034771002018 | epot = -21.146987158564 | etot = -17.5436848732567 -686000 ekin = 2.37743960028747 | erot = 2.54064910359146 | epot = -21.1479154694211 | etot = -16.2298267655421 -687000 ekin = 1.90905424981708 | erot = 2.87649471802563 | epot = -21.1390488337729 | etot = -16.3534998659302 -688000 ekin = 2.6274055742777 | erot = 2.25087525520177 | epot = -21.1259808926564 | etot = -16.2477000631769 -689000 ekin = 2.6802663035185 | erot = 2.65264291183039 | epot = -21.2405393346747 | etot = -15.9076301193258 -690000 ekin = 2.56393304559926 | erot = 2.48495065222978 | epot = -21.4016015121778 | etot = -16.3527178143488 -691000 ekin = 2.1927043501829 | erot = 2.52704457861404 | epot = -21.506826556612 | etot = -16.787077627815 -692000 ekin = 2.34077396593209 | erot = 3.24867065054243 | epot = -21.5176021816804 | etot = -15.9281575652059 -693000 ekin = 2.29029075483228 | erot = 3.0057489559252 | epot = -21.5358866889499 | etot = -16.2398469781924 -694000 ekin = 2.65674046511192 | erot = 2.58629868712489 | epot = -21.7490636357026 | etot = -16.5060244834658 -695000 ekin = 2.43126197328691 | erot = 1.19706323700546 | epot = -21.9401398969726 | etot = -18.3118146866802 -696000 ekin = 1.81474808623754 | erot = 1.46920096781106 | epot = -21.9089223337524 | etot = -18.6249732797038 -697000 ekin = 2.39476771383886 | erot = 2.11183502257124 | epot = -21.9420332766104 | etot = -17.4354305402003 -698000 ekin = 2.35926337724266 | erot = 1.92783320549514 | epot = -22.0277191263435 | etot = -17.7406225436058 -699000 ekin = 2.48176872675362 | erot = 2.56000644090342 | epot = -22.0212596021869 | etot = -16.9794844345298 -700000 ekin = 2.14129959772679 | erot = 2.29861037684922 | epot = -21.9318234409146 | etot = -17.4919134663386 -701000 ekin = 2.17049668499625 | erot = 2.20225192400486 | epot = -21.8245513288874 | etot = -17.4518027198863 -702000 ekin = 1.5627527155292 | erot = 2.01171151000641 | epot = -21.7865003044461 | etot = -18.2120360789105 -703000 ekin = 2.06065227779357 | erot = 2.17329473717683 | epot = -21.8026608939335 | etot = -17.5687138789631 -704000 ekin = 2.81952809577903 | erot = 1.94266087393333 | epot = -21.8212186788769 | etot = -17.0590297091645 -705000 ekin = 2.82050127519937 | erot = 2.18154028834385 | epot = -21.7752102636878 | etot = -16.7731687001446 -706000 ekin = 1.98267828238497 | erot = 2.32706466032389 | epot = -21.7893242385512 | etot = -17.4795812958423 -707000 ekin = 1.9119199256382 | erot = 2.05897787647106 | epot = -21.8430722730707 | etot = -17.8721744709615 -708000 ekin = 2.5016490217549 | erot = 2.18383615173375 | epot = -21.8544847432183 | etot = -17.1689995697297 -709000 ekin = 2.87304116461984 | erot = 2.56843564623617 | epot = -21.904442472254 | etot = -16.462965661398 -710000 ekin = 2.19867234802447 | erot = 2.26714812026436 | epot = -21.8819798989583 | etot = -17.4161594306695 -711000 ekin = 2.3389229861775 | erot = 1.44633862250317 | epot = -21.9197827259336 | etot = -18.1345211172529 -712000 ekin = 2.57005480809076 | erot = 2.28706559960511 | epot = -22.0346026838636 | etot = -17.1774822761678 -713000 ekin = 1.98393390580317 | erot = 2.33525788511068 | epot = -22.1280127822608 | etot = -17.8088209913469 -714000 ekin = 2.59844561627729 | erot = 2.10769412707773 | epot = -22.1916311346269 | etot = -17.4854913912719 -715000 ekin = 2.41851974197058 | erot = 3.7488852557719 | epot = -22.1607861798611 | etot = -15.9933811821187 -716000 ekin = 2.8418023132582 | erot = 2.85971600497616 | epot = -22.0686589684412 | etot = -16.3671406502068 -717000 ekin = 3.4484144493586 | erot = 3.22605040091157 | epot = -21.9727882885698 | etot = -15.2983234382996 -718000 ekin = 3.10436184228427 | erot = 3.94950630255782 | epot = -21.8709253031511 | etot = -14.817057158309 -719000 ekin = 2.37806574336789 | erot = 2.95502686702168 | epot = -21.8563367317646 | etot = -16.523244121375 -720000 ekin = 2.2124258408194 | erot = 3.13473166149202 | epot = -21.832964450767 | etot = -16.4858069484555 -721000 ekin = 1.6946894391771 | erot = 2.23193742756367 | epot = -21.7424084526643 | etot = -17.8157815859235 -722000 ekin = 1.90287140868432 | erot = 2.80483524098531 | epot = -21.7497487144859 | etot = -17.0420420648163 -723000 ekin = 2.36731223380046 | erot = 2.56327951769445 | epot = -21.6831418267135 | etot = -16.7525500752186 -724000 ekin = 1.73555921199202 | erot = 2.45238016332295 | epot = -21.6581802464112 | etot = -17.4702408710962 -725000 ekin = 2.29059437023039 | erot = 2.94575894857246 | epot = -21.7174261464808 | etot = -16.481072827678 -726000 ekin = 1.63483147798521 | erot = 2.30383185500799 | epot = -21.7564933587679 | etot = -17.8178300257747 -727000 ekin = 2.48240653489464 | erot = 3.20354227059193 | epot = -21.7912108634863 | etot = -16.1052620579997 -728000 ekin = 2.22769215153326 | erot = 2.1648907299462 | epot = -21.7890771091799 | etot = -17.3964942277004 -729000 ekin = 1.89768095869013 | erot = 1.65721672588089 | epot = -21.828690265207 | etot = -18.273792580636 -730000 ekin = 1.81050835100381 | erot = 2.15777747975243 | epot = -21.8264469741817 | etot = -17.8581611434255 -731000 ekin = 2.19898236908282 | erot = 2.98408098832205 | epot = -21.78613179764 | etot = -16.6030684402352 -732000 ekin = 2.43355047343304 | erot = 2.27170844305628 | epot = -21.6883863408736 | etot = -16.9831274243842 -733000 ekin = 3.07212273972684 | erot = 2.56783751855608 | epot = -21.7364921079322 | etot = -16.0965318496493 -734000 ekin = 2.38307322516835 | erot = 2.02726646964742 | epot = -21.7939757502944 | etot = -17.3836360554786 -735000 ekin = 2.14195880954704 | erot = 1.55624807241878 | epot = -21.8426856981853 | etot = -18.1444788162195 -736000 ekin = 2.14667447582536 | erot = 3.43698049451811 | epot = -21.9502105525335 | etot = -16.36655558219 -737000 ekin = 1.74866123585724 | erot = 3.5826697540454 | epot = -21.968815658378 | etot = -16.6374846684753 -738000 ekin = 2.03996249374858 | erot = 2.50844136963082 | epot = -22.0013918784186 | etot = -17.4529880150392 -739000 ekin = 1.85238190118677 | erot = 2.20010970404146 | epot = -22.0186271684577 | etot = -17.9661355632295 -740000 ekin = 2.8386294530065 | erot = 2.79090377324796 | epot = -22.0338814904879 | etot = -16.4043482642334 -741000 ekin = 2.46678702773208 | erot = 2.91050038280044 | epot = -22.0853235069127 | etot = -16.7080360963801 -742000 ekin = 2.7152902937519 | erot = 3.273956530725 | epot = -22.2140748190892 | etot = -16.2248279946123 -743000 ekin = 2.22536600879677 | erot = 3.2117924712642 | epot = -22.3431375024118 | etot = -16.9059790223509 -744000 ekin = 2.01371736615449 | erot = 3.7760139384218 | epot = -22.4261509869247 | etot = -16.6364196823485 -745000 ekin = 3.15730296333415 | erot = 2.31558796250712 | epot = -22.4108926873302 | etot = -16.9380017614889 -746000 ekin = 2.9774013013854 | erot = 2.63107362961469 | epot = -22.3694265664286 | etot = -16.7609516354285 -747000 ekin = 2.34209064832563 | erot = 2.04683419375202 | epot = -22.3628627944521 | etot = -17.9739379523744 -748000 ekin = 2.37156256463875 | erot = 2.40538773919509 | epot = -22.3979208424336 | etot = -17.6209705385998 -749000 ekin = 2.06136855553991 | erot = 2.76585915349199 | epot = -22.3831536512816 | etot = -17.5559259422497 -750000 ekin = 1.64656775002689 | erot = 2.38368935068671 | epot = -22.444703911786 | etot = -18.4144468110724 -751000 ekin = 1.78122844885826 | erot = 2.81833836133587 | epot = -22.533438976529 | etot = -17.9338721663349 -752000 ekin = 1.34730592473948 | erot = 1.45838401317446 | epot = -22.6090848823224 | etot = -19.8033949444084 -753000 ekin = 1.87571626319838 | erot = 2.4535466519722 | epot = -22.5588053116254 | etot = -18.2295423964548 -754000 ekin = 1.7497031355263 | erot = 2.74314075044427 | epot = -22.4698920344377 | etot = -17.9770481484671 -755000 ekin = 2.42081076696332 | erot = 2.41217357398055 | epot = -22.3964223120253 | etot = -17.5634379710815 -756000 ekin = 1.85475003398 | erot = 2.78259891044772 | epot = -22.3205962727121 | etot = -17.6832473282843 -757000 ekin = 1.97578050121357 | erot = 2.51781218539581 | epot = -22.1263927786386 | etot = -17.6328000920292 -758000 ekin = 1.22826853890876 | erot = 2.60763168332874 | epot = -21.9863700054334 | etot = -18.1504697831958 -759000 ekin = 2.21637457917735 | erot = 1.43949125248239 | epot = -22.1514665432947 | etot = -18.495600711635 -760000 ekin = 2.68033406797323 | erot = 2.41719679588396 | epot = -22.2590376675296 | etot = -17.1615068036724 -761000 ekin = 2.1753744063555 | erot = 2.27171718649737 | epot = -22.3344047362676 | etot = -17.8873131434147 -762000 ekin = 2.18577068124737 | erot = 1.66829735822053 | epot = -22.3621686129861 | etot = -18.5081005735182 -763000 ekin = 2.45478818575913 | erot = 3.35299551820638 | epot = -22.4281249366375 | etot = -16.620341232672 -764000 ekin = 2.82872579097199 | erot = 2.78775814269904 | epot = -22.4216595904294 | etot = -16.8051756567583 -765000 ekin = 1.82575545759014 | erot = 2.7623896973924 | epot = -22.3222506299713 | etot = -17.7341054749887 -766000 ekin = 2.64667028577447 | erot = 2.30816231818549 | epot = -22.1784504992491 | etot = -17.2236178952891 -767000 ekin = 2.5751886312018 | erot = 2.85636091304187 | epot = -22.0829371218307 | etot = -16.651387577587 -768000 ekin = 1.86419535586237 | erot = 2.77038508826208 | epot = -22.1032134089885 | etot = -17.4686329648641 -769000 ekin = 2.39682103653439 | erot = 2.30725355924694 | epot = -22.1808553751715 | etot = -17.4767807793902 -770000 ekin = 2.47007838986712 | erot = 3.23244425991329 | epot = -22.2845706013469 | etot = -16.5820479515665 -771000 ekin = 2.32978280625416 | erot = 2.29082247939232 | epot = -22.3223780040389 | etot = -17.7017727183924 -772000 ekin = 2.26109456847871 | erot = 3.00930315380545 | epot = -22.420252339108 | etot = -17.1498546168239 -773000 ekin = 2.23291379974972 | erot = 1.81993150945886 | epot = -22.4876821856977 | etot = -18.4348368764892 -774000 ekin = 2.82112723374611 | erot = 2.20399964233337 | epot = -22.478004597296 | etot = -17.4528777212165 -775000 ekin = 1.80765894464447 | erot = 1.85918506821001 | epot = -22.4072882679054 | etot = -18.7404442550509 -776000 ekin = 1.40021367363829 | erot = 3.15411215412014 | epot = -22.3650958887673 | etot = -17.8107700610088 -777000 ekin = 1.64184304615234 | erot = 2.80565056199556 | epot = -22.2758630382018 | etot = -17.8283694300539 -778000 ekin = 1.48552010960747 | erot = 2.23385655322065 | epot = -22.280627961357 | etot = -18.5612512985288 -779000 ekin = 1.8612416844269 | erot = 1.89467011122749 | epot = -22.3098169150752 | etot = -18.5539051194208 -780000 ekin = 1.69992943470698 | erot = 2.31253245347 | epot = -22.3678364729486 | etot = -18.3553745847716 -781000 ekin = 2.09952906112345 | erot = 2.56012058482576 | epot = -22.4462778123775 | etot = -17.7866281664283 -782000 ekin = 2.5656681981454 | erot = 1.9584872929859 | epot = -22.3478635193415 | etot = -17.8237080282102 -783000 ekin = 2.16529384416182 | erot = 2.88344914114146 | epot = -22.2446053910143 | etot = -17.1958624057111 -784000 ekin = 2.82003342353258 | erot = 2.22795791523759 | epot = -22.2211041777196 | etot = -17.1731128389495 -785000 ekin = 3.1175846654813 | erot = 2.90935771938994 | epot = -22.2344563156641 | etot = -16.2075139307928 -786000 ekin = 2.80016717549673 | erot = 3.42867564957491 | epot = -22.2496451559719 | etot = -16.0208023309003 -787000 ekin = 2.38498105317564 | erot = 3.01080705704523 | epot = -22.1644901078413 | etot = -16.7687019976204 -788000 ekin = 1.98689482841944 | erot = 2.00265266168408 | epot = -22.1102205855985 | etot = -18.120673095495 -789000 ekin = 2.4429381578802 | erot = 2.28303571912852 | epot = -22.0438356575627 | etot = -17.317861780554 -790000 ekin = 3.54942607073523 | erot = 2.80791853998027 | epot = -21.9672470303852 | etot = -15.6099024196697 -791000 ekin = 3.07978044254695 | erot = 2.4184479370232 | epot = -21.9558944305006 | etot = -16.4576660509305 -792000 ekin = 3.91878473045569 | erot = 1.9731825502165 | epot = -21.8851857762129 | etot = -15.9932184955407 -793000 ekin = 2.24379464034279 | erot = 2.58359475602037 | epot = -21.774610681239 | etot = -16.9472212848759 -794000 ekin = 2.14799943871595 | erot = 2.45378042225321 | epot = -21.6055963838422 | etot = -17.0038165228731 -795000 ekin = 1.62858645550717 | erot = 2.41208539626204 | epot = -21.4428264365968 | etot = -17.4021545848276 -796000 ekin = 2.20626767900772 | erot = 2.13905661758329 | epot = -21.3317362060421 | etot = -16.9864119094511 -797000 ekin = 1.82996184067328 | erot = 1.99906119944911 | epot = -21.3393574083459 | etot = -17.5103343682236 -798000 ekin = 2.25667499558209 | erot = 2.51245793531 | epot = -21.3768565865699 | etot = -16.6077236556778 -799000 ekin = 1.90911035219009 | erot = 2.87369878279891 | epot = -21.3617435253194 | etot = -16.5789343903304 -800000 ekin = 2.1677625897713 | erot = 2.34740172956008 | epot = -21.2761013083254 | etot = -16.7609369889941 -801000 ekin = 1.87638787205728 | erot = 1.64434088909028 | epot = -21.119685062831 | etot = -17.5989563016834 -802000 ekin = 2.22686790237101 | erot = 2.21112245128271 | epot = -21.0065136937552 | etot = -16.5685233401014 -803000 ekin = 2.68797844582697 | erot = 1.9055042783616 | epot = -20.977533512373 | etot = -16.3840507881845 -804000 ekin = 2.34860603481643 | erot = 2.89571698053518 | epot = -20.9203141084123 | etot = -15.6759910930607 -805000 ekin = 1.76197291834029 | erot = 2.71253740465393 | epot = -20.7889998983483 | etot = -16.3144895753541 -806000 ekin = 1.7473508020381 | erot = 2.06758975379032 | epot = -20.7361939926422 | etot = -16.9212534368137 -807000 ekin = 1.56935370454674 | erot = 1.70438269927346 | epot = -20.7922156879383 | etot = -17.5184792841181 -808000 ekin = 2.10918656723178 | erot = 2.39856508826456 | epot = -20.8730295437323 | etot = -16.3652778882359 -809000 ekin = 2.64218178293791 | erot = 1.51718119689586 | epot = -20.8620425969582 | etot = -16.7026796171244 -810000 ekin = 3.0961523233869 | erot = 2.66382304688042 | epot = -20.7945446198551 | etot = -15.0345692495878 -811000 ekin = 3.04477285154901 | erot = 3.63336291459452 | epot = -20.8540215443024 | etot = -14.1758857781589 -812000 ekin = 2.15160716251188 | erot = 2.79673763715996 | epot = -20.9409883926875 | etot = -15.9926435930157 -813000 ekin = 2.1868093512261 | erot = 3.1736283575579 | epot = -21.1408022790474 | etot = -15.7803645702634 -814000 ekin = 1.7209257269681 | erot = 2.995751260245 | epot = -21.2437075371712 | etot = -16.5270305499581 -815000 ekin = 2.15299829462668 | erot = 2.27035656487164 | epot = -21.2458654890398 | etot = -16.8225106295415 -816000 ekin = 2.708122450654 | erot = 1.52125307187336 | epot = -21.2616781989935 | etot = -17.0323026764662 -817000 ekin = 2.58901717437677 | erot = 2.58536627670115 | epot = -21.3956545078514 | etot = -16.2212710567734 -818000 ekin = 2.27875756856437 | erot = 2.24624264725757 | epot = -21.4318935062254 | etot = -16.9068932904035 -819000 ekin = 2.10656184615865 | erot = 3.01130039050673 | epot = -21.4327594058408 | etot = -16.3148971691754 -820000 ekin = 2.45661353119087 | erot = 2.7077529494413 | epot = -21.3798106611917 | etot = -16.2154441805595 -821000 ekin = 2.56789243532195 | erot = 2.54922758508947 | epot = -21.3170915318809 | etot = -16.1999715114695 -822000 ekin = 3.57333066089329 | erot = 2.21054956102185 | epot = -21.2861057645663 | etot = -15.5022255426512 -823000 ekin = 3.55383413213106 | erot = 2.72435850620162 | epot = -21.2727846567927 | etot = -14.99459201846 -824000 ekin = 4.1160622349429 | erot = 3.29139599112171 | epot = -21.2039659493683 | etot = -13.7965077233036 -825000 ekin = 2.91568774544338 | erot = 3.47057612959321 | epot = -21.0618933558847 | etot = -14.6756294808481 -826000 ekin = 1.71667097443836 | erot = 1.97830555981831 | epot = -20.8776766681461 | etot = -17.1827001338894 -827000 ekin = 1.87676981471836 | erot = 2.56467088925009 | epot = -20.7862250182709 | etot = -16.3447843143025 -828000 ekin = 2.38071607948713 | erot = 2.54624446499464 | epot = -20.7057379171108 | etot = -15.778777372629 -829000 ekin = 2.23087866970087 | erot = 1.78456567522682 | epot = -20.6078136299299 | etot = -16.5923692850022 -830000 ekin = 2.54758016482261 | erot = 2.32440405635605 | epot = -20.4881081818274 | etot = -15.6161239606488 -831000 ekin = 2.68445862644274 | erot = 2.08263260479755 | epot = -20.3542193485845 | etot = -15.5871281173442 -832000 ekin = 2.63412360308726 | erot = 2.01244922883234 | epot = -20.215817212176 | etot = -15.5692443802564 -833000 ekin = 2.52816532834198 | erot = 2.59604450500368 | epot = -20.1546011863619 | etot = -15.0303913530162 -834000 ekin = 2.89178882882708 | erot = 2.32656568068785 | epot = -20.154457994043 | etot = -14.9361034845281 -835000 ekin = 2.77377023733645 | erot = 2.76167763911259 | epot = -20.2925945781538 | etot = -14.7571467017048 -836000 ekin = 2.5461758373878 | erot = 2.86272526489883 | epot = -20.4572179712235 | etot = -15.0483168689368 -837000 ekin = 1.73852270651188 | erot = 1.97943492340463 | epot = -20.5100877279363 | etot = -16.7921300980198 -838000 ekin = 1.97190789156808 | erot = 2.79058337256635 | epot = -20.5305299708184 | etot = -15.7680387066839 -839000 ekin = 1.97773711155226 | erot = 2.72413991034567 | epot = -20.5265807034224 | etot = -15.8247036815245 -840000 ekin = 1.7232963874871 | erot = 2.96738113282628 | epot = -20.6321231069653 | etot = -15.9414455866519 -841000 ekin = 2.83071457484449 | erot = 2.84941397463216 | epot = -20.7926258530586 | etot = -15.112497303582 -842000 ekin = 2.59731855411368 | erot = 2.84178819703383 | epot = -20.8313063579289 | etot = -15.3921996067814 -843000 ekin = 2.04928376150596 | erot = 2.6128843549826 | epot = -20.8099267672999 | etot = -16.1477586508114 -844000 ekin = 1.54583411960153 | erot = 1.93893729147582 | epot = -20.8613105352918 | etot = -17.3765391242145 -845000 ekin = 2.313825406008 | erot = 2.32466241883302 | epot = -20.9823282893206 | etot = -16.3438404644796 -846000 ekin = 2.08903634512998 | erot = 2.31578856009952 | epot = -21.0646153757685 | etot = -16.659790470539 -847000 ekin = 2.4800137362118 | erot = 2.63006614696695 | epot = -21.0262265568772 | etot = -15.9161466736984 -848000 ekin = 2.15184282735255 | erot = 1.47311006297176 | epot = -21.0583979355086 | etot = -17.4334450451843 -849000 ekin = 2.01842760273387 | erot = 2.48110730715332 | epot = -21.0805165806607 | etot = -16.5809816707735 -850000 ekin = 2.55741512224125 | erot = 2.68263416508461 | epot = -21.0773082596903 | etot = -15.8372589723645 -851000 ekin = 2.18005669935449 | erot = 2.93569398882535 | epot = -21.0924777064982 | etot = -15.9767270183184 -852000 ekin = 2.4696261459638 | erot = 2.4702657660563 | epot = -21.121182921383 | etot = -16.1812910093629 -853000 ekin = 2.39950550338299 | erot = 2.98750142132015 | epot = -21.0612995182632 | etot = -15.67429259356 -854000 ekin = 2.33465924490093 | erot = 2.85274307519464 | epot = -20.968723969517 | etot = -15.7813216494214 -855000 ekin = 2.34227388182979 | erot = 2.06894784165371 | epot = -20.9841257021182 | etot = -16.5729039786347 -856000 ekin = 2.50117711580693 | erot = 2.74791206324422 | epot = -20.8738269143244 | etot = -15.6247377352733 -857000 ekin = 2.54090672086302 | erot = 3.01990349760065 | epot = -20.7453092144205 | etot = -15.1844989959569 -858000 ekin = 3.06946696795817 | erot = 2.15496603972173 | epot = -20.6851307548641 | etot = -15.4606977471842 -859000 ekin = 2.8502330341827 | erot = 2.24419946408453 | epot = -20.6787263175177 | etot = -15.5842938192505 -860000 ekin = 2.81341243833324 | erot = 1.5197461937082 | epot = -20.6783502445099 | etot = -16.3451916124685 -861000 ekin = 2.27419936469317 | erot = 2.84736568193217 | epot = -20.6476685348769 | etot = -15.5261034882516 -862000 ekin = 2.99814535919906 | erot = 1.87200304458178 | epot = -20.6714218686896 | etot = -15.8012734649088 -863000 ekin = 2.82320132781549 | erot = 1.77959785908837 | epot = -20.7642045825074 | etot = -16.1614053956036 -864000 ekin = 2.91892607599648 | erot = 2.64325528924267 | epot = -20.9317153856013 | etot = -15.3695340203621 -865000 ekin = 3.32989545880503 | erot = 2.25510784979563 | epot = -21.0557741374338 | etot = -15.4707708288331 -866000 ekin = 2.85710406140164 | erot = 3.16185395635697 | epot = -21.1425088224093 | etot = -15.1235508046507 -867000 ekin = 2.74742982523498 | erot = 3.06773761977147 | epot = -21.134531707449 | etot = -15.3193642624426 -868000 ekin = 2.1948650568198 | erot = 2.22458860510737 | epot = -21.0697126630058 | etot = -16.6502590010787 -869000 ekin = 2.92239964068215 | erot = 2.50065925324415 | epot = -21.0149378764857 | etot = -15.5918789825594 -870000 ekin = 2.48931117933877 | erot = 2.13038554226924 | epot = -20.9976655364141 | etot = -16.3779688148061 -871000 ekin = 2.19107246828585 | erot = 2.37839051284131 | epot = -20.8765191273408 | etot = -16.3070561462136 -872000 ekin = 1.55081886521514 | erot = 2.09762459684259 | epot = -20.8521940121747 | etot = -17.2037505501169 -873000 ekin = 1.3896067615701 | erot = 2.27757856660909 | epot = -20.9255865429236 | etot = -17.2584012147444 -874000 ekin = 1.41282979514325 | erot = 2.76881886831623 | epot = -21.0901483490343 | etot = -16.9084996855748 -875000 ekin = 1.18979270807644 | erot = 2.71872907877545 | epot = -21.2270266717576 | etot = -17.3185048849058 -876000 ekin = 1.81100671707876 | erot = 2.98963277694409 | epot = -21.2472610575188 | etot = -16.4466215634959 -877000 ekin = 2.36243541111364 | erot = 2.03609143795483 | epot = -21.3277863705839 | etot = -16.9292595215154 -878000 ekin = 2.1245196182468 | erot = 1.75451707226955 | epot = -21.3222506595257 | etot = -17.4432139690093 -879000 ekin = 2.2716997631568 | erot = 2.70191568133046 | epot = -21.3119311913778 | etot = -16.3383157468906 -880000 ekin = 2.68326313012635 | erot = 2.77340532358103 | epot = -21.3535728447366 | etot = -15.8969043910292 -881000 ekin = 2.87483307600208 | erot = 2.33652901733377 | epot = -21.3292700652532 | etot = -16.1179079719173 -882000 ekin = 2.32758906799515 | erot = 2.16795489269516 | epot = -21.2584233833351 | etot = -16.7628794226448 -883000 ekin = 2.35908631800798 | erot = 1.97904048991531 | epot = -21.0655746410777 | etot = -16.7274478331544 -884000 ekin = 2.52269362644082 | erot = 2.25025361307445 | epot = -20.9641879640375 | etot = -16.1912407245222 -885000 ekin = 2.8471189843883 | erot = 2.26506458535077 | epot = -20.9641383727441 | etot = -15.8519548030051 -886000 ekin = 3.18322288605135 | erot = 1.73470875511279 | epot = -21.0012427194847 | etot = -16.0833110783206 -887000 ekin = 2.68813414464725 | erot = 2.50204216522368 | epot = -21.067976555709 | etot = -15.8778002458381 -888000 ekin = 2.15187544250473 | erot = 2.83221089603913 | epot = -21.17639007923 | etot = -16.1923037406862 -889000 ekin = 2.16956995574787 | erot = 2.20198656261183 | epot = -21.1017572530618 | etot = -16.7302007347021 -890000 ekin = 1.78556825977743 | erot = 2.98410700070926 | epot = -21.186208638226 | etot = -16.4165333777393 -891000 ekin = 1.64917016933854 | erot = 2.27750403923458 | epot = -21.3189640243096 | etot = -17.3922898157365 -892000 ekin = 1.96583947510742 | erot = 2.36271973263346 | epot = -21.4596361006042 | etot = -17.1310768928633 -893000 ekin = 1.79314340564254 | erot = 1.8411107489992 | epot = -21.5470179462123 | etot = -17.9127637915705 -894000 ekin = 2.81442382935654 | erot = 2.80759818283316 | epot = -21.6538835081476 | etot = -16.0318614959579 -895000 ekin = 2.0070369904664 | erot = 2.75374249882318 | epot = -21.7499760057857 | etot = -16.9891965164961 -896000 ekin = 1.6507008342202 | erot = 2.56296228195539 | epot = -21.8927812332095 | etot = -17.6791181170339 -897000 ekin = 1.78139405234358 | erot = 2.35356223356246 | epot = -22.0286409132692 | etot = -17.8936846273632 -898000 ekin = 1.85207490030026 | erot = 2.3928555728648 | epot = -22.0495390022753 | etot = -17.8046085291102 -899000 ekin = 1.66216066819287 | erot = 3.04222938639382 | epot = -21.9579747350567 | etot = -17.25358468047 -900000 ekin = 2.15165827067079 | erot = 2.62356927804175 | epot = -21.9156104880732 | etot = -17.1403829393607 -901000 ekin = 2.41248642142908 | erot = 2.69714418093217 | epot = -21.9837417963999 | etot = -16.8741111940386 -902000 ekin = 2.57545214239909 | erot = 2.40635843208183 | epot = -21.996436412966 | etot = -17.0146258384851 -903000 ekin = 2.40335601179059 | erot = 2.4057541752901 | epot = -22.0230111828253 | etot = -17.2139009957446 -904000 ekin = 1.99365997109403 | erot = 3.12264199705152 | epot = -22.0954468558152 | etot = -16.9791448876697 -905000 ekin = 2.45160047861299 | erot = 2.11889478277434 | epot = -22.0620083174753 | etot = -17.4915130560879 -906000 ekin = 2.69446662881178 | erot = 1.66991631401456 | epot = -22.0555442490735 | etot = -17.6911613062471 -907000 ekin = 2.5734498863711 | erot = 2.16877319112329 | epot = -22.0376984236082 | etot = -17.2954753461138 -908000 ekin = 2.9646776076989 | erot = 2.40252252045294 | epot = -22.0191047803794 | etot = -16.6519046522276 -909000 ekin = 3.12793409264582 | erot = 2.12009742665766 | epot = -22.0610667288554 | etot = -16.8130352095519 -910000 ekin = 2.92206025021313 | erot = 3.50302372345592 | epot = -22.1277774480557 | etot = -15.7026934743867 -911000 ekin = 1.85381948048669 | erot = 2.73401011795404 | epot = -22.1683975531304 | etot = -17.5805679546896 -912000 ekin = 2.64405242900445 | erot = 1.86324838607163 | epot = -22.2002570143971 | etot = -17.692956199321 -913000 ekin = 2.46824283660223 | erot = 2.0308633546605 | epot = -22.3203806242275 | etot = -17.8212744329647 -914000 ekin = 2.01871966356282 | erot = 2.94283156821207 | epot = -22.3513452914152 | etot = -17.3897940596404 -915000 ekin = 2.82676643872102 | erot = 2.11643553756712 | epot = -22.3640471312087 | etot = -17.4208451549205 -916000 ekin = 2.54227707175729 | erot = 3.23335822897873 | epot = -22.4652663102875 | etot = -16.6896310095515 -917000 ekin = 2.31676859881433 | erot = 2.2427200582576 | epot = -22.463585281336 | etot = -17.9040966242641 -918000 ekin = 2.08681780124233 | erot = 2.05685815910104 | epot = -22.3748058531193 | etot = -18.231129892776 -919000 ekin = 2.60282015977208 | erot = 2.38968293687319 | epot = -22.3822670579485 | etot = -17.3897639613032 -920000 ekin = 3.21847224306531 | erot = 2.75010700480466 | epot = -22.4646189595793 | etot = -16.4960397117093 -921000 ekin = 2.67829101318104 | erot = 1.98386933580364 | epot = -22.5250186592845 | etot = -17.8628583102998 -922000 ekin = 1.43283799739773 | erot = 1.5210967069851 | epot = -22.5925015236451 | etot = -19.6385668192623 -923000 ekin = 1.69052063428542 | erot = 1.88300391650268 | epot = -22.66377714455 | etot = -19.0902525937619 -924000 ekin = 2.14340021014736 | erot = 1.52248843908134 | epot = -22.6402388027506 | etot = -18.9743501535219 -925000 ekin = 2.26091939109784 | erot = 1.33050454776921 | epot = -22.5227280014394 | etot = -18.9313040625724 -926000 ekin = 2.00930540350536 | erot = 2.07372939007629 | epot = -22.4428200376094 | etot = -18.3597852440277 -927000 ekin = 2.53289082621251 | erot = 1.99783542507574 | epot = -22.5727269691716 | etot = -18.0420007178833 -928000 ekin = 2.57275295957812 | erot = 2.50503787417693 | epot = -22.7397714760282 | etot = -17.6619806422732 -929000 ekin = 2.66131598383108 | erot = 1.82871097568713 | epot = -22.7889092091996 | etot = -18.2988822496814 -930000 ekin = 2.41369096322635 | erot = 2.00598415451171 | epot = -22.802343205586 | etot = -18.3826680878479 -931000 ekin = 3.02636364754007 | erot = 2.115962250161 | epot = -22.7562575819635 | etot = -17.6139316842625 -932000 ekin = 2.34573343934799 | erot = 1.88269819474441 | epot = -22.8028018252265 | etot = -18.5743701911341 -933000 ekin = 2.16951834533283 | erot = 2.85677231086964 | epot = -22.8240172791919 | etot = -17.7977266229894 -934000 ekin = 2.17177152489559 | erot = 2.1194660688678 | epot = -22.8652321779361 | etot = -18.5739945841727 -935000 ekin = 2.34485090948927 | erot = 2.23417606918545 | epot = -22.85888707632 | etot = -18.2798600976452 -936000 ekin = 2.28188124919415 | erot = 2.53015822921572 | epot = -22.9782518612072 | etot = -18.1662123827973 -937000 ekin = 2.3061925494295 | erot = 2.82857457174385 | epot = -23.071665648819 | etot = -17.9368985276457 -938000 ekin = 2.44229226509271 | erot = 2.00737414808353 | epot = -23.1363676072136 | etot = -18.6867011940373 -939000 ekin = 2.97744015155649 | erot = 2.1021287084213 | epot = -23.1206613400026 | etot = -18.0410924800248 -940000 ekin = 3.74219661265262 | erot = 2.68184060115531 | epot = -23.0494489680042 | etot = -16.6254117541962 -941000 ekin = 3.1130700754106 | erot = 2.2870034463699 | epot = -22.9451834918749 | etot = -17.5451099700944 -942000 ekin = 3.46654816859628 | erot = 1.87509182259239 | epot = -22.9048558084884 | etot = -17.5632158172997 -943000 ekin = 3.79224818385641 | erot = 2.70927084823339 | epot = -22.8698482349086 | etot = -16.3683292028188 -944000 ekin = 2.65995525590795 | erot = 2.74912726816423 | epot = -22.8317889960132 | etot = -17.422706471941 -945000 ekin = 2.54659137616624 | erot = 2.02239421261018 | epot = -22.725938832337 | etot = -18.1569532435606 -946000 ekin = 2.46388617435412 | erot = 1.67037983156324 | epot = -22.5545307163887 | etot = -18.4202647104713 -947000 ekin = 2.40803821488282 | erot = 1.99424876436282 | epot = -22.4581247656853 | etot = -18.0558377864397 -948000 ekin = 3.53604042034895 | erot = 2.57997877434838 | epot = -22.3226574127033 | etot = -16.206638218006 -949000 ekin = 2.98854271807069 | erot = 2.434764866082 | epot = -22.1081978358246 | etot = -16.6848902516719 -950000 ekin = 1.85098760333696 | erot = 3.0113849918017 | epot = -21.9481390655564 | etot = -17.0857664704178 -951000 ekin = 2.24140231384639 | erot = 2.36101456496684 | epot = -21.9054305662226 | etot = -17.3030136874094 -952000 ekin = 2.1767459614223 | erot = 1.66164476273624 | epot = -21.8857446244283 | etot = -18.0473539002697 -953000 ekin = 2.32434436644844 | erot = 1.96780923551529 | epot = -21.864089307184 | etot = -17.5719357052203 -954000 ekin = 1.49071594272054 | erot = 3.34931219540537 | epot = -21.7966718941878 | etot = -16.9566437560618 -955000 ekin = 1.88457697665867 | erot = 2.69006961792184 | epot = -21.7221575712775 | etot = -17.147510976697 -956000 ekin = 1.69307087749046 | erot = 2.16469646035311 | epot = -21.6721199805376 | etot = -17.814352642694 -957000 ekin = 1.73487330688787 | erot = 1.64307450157792 | epot = -21.6559256952543 | etot = -18.2779778867885 -958000 ekin = 1.60385894866933 | erot = 2.19168737006627 | epot = -21.6476897105175 | etot = -17.8521433917819 -959000 ekin = 2.59262245343361 | erot = 2.48219361032086 | epot = -21.6596277279706 | etot = -16.5848116642161 -960000 ekin = 2.55386671368679 | erot = 2.05771846301768 | epot = -21.6626200672138 | etot = -17.0510348905093 -961000 ekin = 2.27765806186204 | erot = 2.17958354193562 | epot = -21.6544957188758 | etot = -17.1972541150782 -962000 ekin = 1.66004639932187 | erot = 3.51004740828816 | epot = -21.6650529510449 | etot = -16.4949591434349 -963000 ekin = 1.98935936955203 | erot = 1.50490949194663 | epot = -21.6088711497269 | etot = -18.1146022882282 -964000 ekin = 2.17983717879189 | erot = 2.29031074234418 | epot = -21.5586262428098 | etot = -17.0884783216737 -965000 ekin = 2.10787439045543 | erot = 2.3221077885109 | epot = -21.5497920382512 | etot = -17.1198098592849 -966000 ekin = 3.1408040905672 | erot = 3.41823133718854 | epot = -21.5836404263088 | etot = -15.024604998553 -967000 ekin = 3.0568623124503 | erot = 2.1733206632131 | epot = -21.5260931467358 | etot = -16.2959101710724 -968000 ekin = 2.05064192877792 | erot = 2.14124924922397 | epot = -21.4479972163209 | etot = -17.256106038319 -969000 ekin = 2.21517858837652 | erot = 2.21735686304378 | epot = -21.3822587820383 | etot = -16.949723330618 -970000 ekin = 2.44665062708039 | erot = 2.63919176763313 | epot = -21.3192840477868 | etot = -16.2334416530733 -971000 ekin = 2.47241679333997 | erot = 2.68621090896417 | epot = -21.3036698600044 | etot = -16.1450421577003 -972000 ekin = 3.18976408247808 | erot = 2.45901954667695 | epot = -21.2523934460448 | etot = -15.6036098168898 -973000 ekin = 3.35475115149161 | erot = 2.61012752320778 | epot = -21.183068859057 | etot = -15.2181901843576 -974000 ekin = 2.71127807449815 | erot = 2.12974355852032 | epot = -21.0816906098712 | etot = -16.2406689768528 -975000 ekin = 1.81295894463494 | erot = 2.0759564976921 | epot = -20.9964165264669 | etot = -17.1075010841398 -976000 ekin = 2.37619926790761 | erot = 1.37981441384236 | epot = -20.8930101654836 | etot = -17.1369964837336 -977000 ekin = 2.85555210767404 | erot = 3.03619369635208 | epot = -21.0095574945917 | etot = -15.1178116905656 -978000 ekin = 3.13849116757388 | erot = 3.01118356119965 | epot = -21.0732326779663 | etot = -14.9235579491928 -979000 ekin = 3.64170438280054 | erot = 2.4612126795782 | epot = -20.9593695826044 | etot = -14.8564525202257 -980000 ekin = 3.43680535726821 | erot = 3.27333588575053 | epot = -20.9004670674903 | etot = -14.1903258244715 -981000 ekin = 2.95806185202903 | erot = 2.46811293942083 | epot = -20.9868038459701 | etot = -15.5606290545202 -982000 ekin = 2.05823037945997 | erot = 2.23573651589999 | epot = -21.0420814071854 | etot = -16.7481145118254 -983000 ekin = 2.5553610304344 | erot = 1.97272050888114 | epot = -21.0434200461188 | etot = -16.5153385068032 -984000 ekin = 2.32140326985734 | erot = 2.58284655378618 | epot = -21.0826601835729 | etot = -16.1784103599294 -985000 ekin = 2.30327577152247 | erot = 3.01569210622987 | epot = -21.1731422974947 | etot = -15.8541744197424 -986000 ekin = 2.0247579133688 | erot = 2.17885674714069 | epot = -21.2745593334952 | etot = -17.0709446729857 -987000 ekin = 2.38610984160001 | erot = 1.60437579739602 | epot = -21.2569575649582 | etot = -17.2664719259622 -988000 ekin = 2.73926231299059 | erot = 2.71146350841208 | epot = -21.1552791211025 | etot = -15.7045532996999 -989000 ekin = 2.26697151561908 | erot = 2.87750604798637 | epot = -21.0937789068058 | etot = -15.9493013432004 -990000 ekin = 2.20943106152859 | erot = 2.59684886899357 | epot = -21.0203331776818 | etot = -16.2140532471596 -991000 ekin = 2.18249266283082 | erot = 2.54649657411172 | epot = -20.9130337682104 | etot = -16.1840445312679 -992000 ekin = 1.6979885228163 | erot = 2.49592807829765 | epot = -20.97584958751 | etot = -16.781932986396 -993000 ekin = 1.37413745875443 | erot = 1.97736806672932 | epot = -21.0653195519547 | etot = -17.713814026471 -994000 ekin = 1.46489942286098 | erot = 2.9578292103502 | epot = -21.126186746174 | etot = -16.7034581129629 -995000 ekin = 2.313206084368 | erot = 1.68064795849453 | epot = -21.1907262676309 | etot = -17.1968722247684 -996000 ekin = 2.91635623044139 | erot = 2.86817278212845 | epot = -21.1749728841882 | etot = -15.3904438716184 -997000 ekin = 3.14117227050211 | erot = 2.13892951607983 | epot = -21.1714996184258 | etot = -15.8913978318439 -998000 ekin = 2.24297046385175 | erot = 3.02327291553881 | epot = -21.1032039558864 | etot = -15.8369605764958 -999000 ekin = 2.61553981530106 | erot = 1.7387289184571 | epot = -21.0217257279766 | etot = -16.6674569942185 -1000000 ekin = 2.34012577497833 | erot = 2.86436388995813 | epot = -21.0201566044041 | etot = -15.8156669394676 - 1000000 0.10400559 -1.3746133 0.060853481 -1.1675019 0.00013752759 -Loop time of 44.9291 on 4 procs for 1000000 steps with 16 atoms - -Performance: 19230.287 tau/day, 22257.276 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.75183 | 16.839 | 31.47 | 339.4 | 37.48 -Bond | 0.10416 | 0.48181 | 0.82289 | 46.2 | 1.07 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 3.0032 | 3.0414 | 3.0759 | 1.7 | 6.77 -Output | 1.6e-05 | 2.2e-05 | 2.4e-05 | 0.0 | 0.00 -Modify | 0.25426 | 2.929 | 5.4956 | 134.9 | 6.52 -Other | | 21.64 | | | 48.16 - -Nlocal: 4 ave 8 max 0 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 11 ave 14 max 8 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 46 ave 89 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 184 -Ave neighs/atom = 11.5 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:44 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.30Jun20.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.30Jun20.duplex2.g++.1 new file mode 100644 index 0000000000..18df3a8299 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.30Jun20.duplex2.g++.1 @@ -0,0 +1,1184 @@ +LAMMPS (30 Jun 2020) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274048 + ghost atom cutoff = 2.6274048 + binsize = 1.3137024, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 2.627404783947349 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -24.419271289937 | etot = -24.419271289937 +Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 +1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817 +2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591 +3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324 +4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247 +5000 ekin = 1.77654023802719 | erot = 2.53418650522101 | epot = -24.1246365663843 | etot = -19.8139098231361 +6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.8863108281781 +7000 ekin = 3.22418765752177 | erot = 2.72037570174022 | epot = -23.9458569915548 | etot = -18.0012936322928 +8000 ekin = 2.83204202112963 | erot = 2.67060276413776 | epot = -23.9211291529766 | etot = -18.4184843677092 +9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833 +10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884567 +11000 ekin = 2.34346978235591 | erot = 2.0608750207871 | epot = -23.5779637301072 | etot = -19.1736189269642 +12000 ekin = 2.71430148816282 | erot = 2.08352509995717 | epot = -23.4639027443831 | etot = -18.6660761562631 +13000 ekin = 2.61978682102879 | erot = 2.37135270083347 | epot = -23.3602247027812 | etot = -18.3690851809189 +14000 ekin = 3.07648218347461 | erot = 2.513719767243 | epot = -23.2345584968309 | etot = -17.6443565461133 +15000 ekin = 2.98155804409324 | erot = 1.87766202539412 | epot = -23.0833749664029 | etot = -18.2241548969156 +16000 ekin = 2.18215330648447 | erot = 2.12621179836828 | epot = -22.9601160092383 | etot = -18.6517509043856 +17000 ekin = 1.85636180329758 | erot = 2.31208745603367 | epot = -22.8022922969143 | etot = -18.633843037583 +18000 ekin = 2.26768559168017 | erot = 1.2389450409061 | epot = -22.668242963885 | etot = -19.1616123312987 +19000 ekin = 2.41605854545852 | erot = 2.44791952321404 | epot = -22.5387095337131 | etot = -17.6747314650405 +20000 ekin = 2.51175765558337 | erot = 2.15047735899709 | epot = -22.3909493829452 | etot = -17.7287143683647 +21000 ekin = 2.9915110961596 | erot = 2.41132105778464 | epot = -22.5047205397251 | etot = -17.1018883857809 +22000 ekin = 3.06067007914886 | erot = 1.83986675392832 | epot = -22.6049739626141 | etot = -17.7044371295369 +23000 ekin = 2.66061083480474 | erot = 2.22251362834379 | epot = -22.5979829967718 | etot = -17.7148585336233 +24000 ekin = 2.65745533322327 | erot = 2.79344397300952 | epot = -22.5688422615674 | etot = -17.1179429553346 +25000 ekin = 2.30064465907917 | erot = 2.20975367009042 | epot = -22.5633453862602 | etot = -18.0529470570906 +26000 ekin = 1.6282588103248 | erot = 2.51914272742421 | epot = -22.6015006270016 | etot = -18.4540990892526 +27000 ekin = 1.76021840072103 | erot = 3.70719293889859 | epot = -22.6409357152274 | etot = -17.1735243756077 +28000 ekin = 2.28064774169505 | erot = 2.34192414128161 | epot = -22.7124772012735 | etot = -18.0899053182968 +29000 ekin = 2.05883865245349 | erot = 1.85387249117169 | epot = -22.7242388348361 | etot = -18.811527691211 +30000 ekin = 2.41090888362676 | erot = 1.86304539977924 | epot = -22.6876650006964 | etot = -18.4137107172904 +31000 ekin = 2.76955959719985 | erot = 2.74117025737249 | epot = -22.6962463526981 | etot = -17.1855164981257 +32000 ekin = 2.08562644954365 | erot = 2.81609166367558 | epot = -22.7309387973059 | etot = -17.8292206840867 +33000 ekin = 2.08306771838837 | erot = 3.6412168312574 | epot = -22.671701882331 | etot = -16.9474173326852 +34000 ekin = 2.32648544880974 | erot = 3.09480128654123 | epot = -22.5637155764017 | etot = -17.1424288410507 +35000 ekin = 2.32492461599899 | erot = 2.02549181832456 | epot = -22.4811871522455 | etot = -18.1307707179219 +36000 ekin = 1.9160219633488 | erot = 1.97655634076097 | epot = -22.3849871062612 | etot = -18.4924088021514 +37000 ekin = 1.57338784336504 | erot = 2.62872199467344 | epot = -22.3528406869297 | etot = -18.1507308488912 +38000 ekin = 2.21547906806797 | erot = 2.89630123965964 | epot = -22.3056616105138 | etot = -17.1938813027862 +39000 ekin = 2.55049061085212 | erot = 2.46486573403212 | epot = -22.2602280028032 | etot = -17.244871657919 +40000 ekin = 2.25628181110086 | erot = 1.87515483835113 | epot = -22.2878959489406 | etot = -18.1564592994886 +41000 ekin = 2.46478791133629 | erot = 2.50742704532316 | epot = -22.3614598606398 | etot = -17.3892449039804 +42000 ekin = 2.69217693496336 | erot = 2.04021031621289 | epot = -22.3505245167544 | etot = -17.6181372655782 +43000 ekin = 2.40211339309477 | erot = 1.6668978842528 | epot = -22.353509525279 | etot = -18.2844982479314 +44000 ekin = 2.30891568897327 | erot = 2.40213237626172 | epot = -22.3871831090405 | etot = -17.6761350438055 +45000 ekin = 1.83275065976638 | erot = 2.26068140262528 | epot = -22.4994702091406 | etot = -18.406038146749 +46000 ekin = 1.97585087518641 | erot = 3.0186371421683 | epot = -22.4902643909032 | etot = -17.4957763735485 +47000 ekin = 1.30702141485601 | erot = 1.99592830992523 | epot = -22.4679405795691 | etot = -19.1649908547879 +48000 ekin = 2.58893650014613 | erot = 1.90050780837457 | epot = -22.5072015009757 | etot = -18.017757192455 +49000 ekin = 2.30293607053961 | erot = 2.71885537559561 | epot = -22.5026363414396 | etot = -17.4808448953044 +50000 ekin = 2.47053682632632 | erot = 3.4216531112208 | epot = -22.415032340787 | etot = -16.5228424032399 +51000 ekin = 2.70972992123879 | erot = 1.4301791663753 | epot = -22.3056750708571 | etot = -18.165765983243 +52000 ekin = 3.01390456844682 | erot = 1.97787470370191 | epot = -22.2827481318966 | etot = -17.2909688597479 +53000 ekin = 2.43796472406694 | erot = 4.25598325759163 | epot = -22.2611961774508 | etot = -15.5672481957922 +54000 ekin = 2.47286167616923 | erot = 2.3677730007818 | epot = -22.243519577301 | etot = -17.40288490035 +55000 ekin = 2.25994505035907 | erot = 1.91872181759988 | epot = -22.2996523252175 | etot = -18.1209854572585 +56000 ekin = 2.3461223108806 | erot = 2.20461695689782 | epot = -22.370356062429 | etot = -17.8196167946505 +57000 ekin = 2.51587877543148 | erot = 2.87451767129977 | epot = -22.4723343857415 | etot = -17.0819379390103 +58000 ekin = 2.49925674722554 | erot = 2.80569508565646 | epot = -22.5303780310556 | etot = -17.2254261981736 +59000 ekin = 2.75080755995156 | erot = 2.17181245800364 | epot = -22.5861118023788 | etot = -17.6634917844236 +60000 ekin = 3.2849676836621 | erot = 1.98487748777051 | epot = -22.5789662701264 | etot = -17.3091210986938 +61000 ekin = 2.4147550327795 | erot = 1.80972454908232 | epot = -22.5207352876114 | etot = -18.2962557057495 +62000 ekin = 2.82665653061546 | erot = 1.68517769072779 | epot = -22.4078181490349 | etot = -17.8959839276917 +63000 ekin = 3.70002607874218 | erot = 1.92704686824234 | epot = -22.2626867402007 | etot = -16.6356137932161 +64000 ekin = 3.61736288982706 | erot = 3.03600982585025 | epot = -22.2659045523542 | etot = -15.6125318366769 +65000 ekin = 3.40363639902008 | erot = 3.89044870099903 | epot = -22.2274777177663 | etot = -14.9333926177472 +66000 ekin = 2.94418257190202 | erot = 2.45963190668857 | epot = -22.1363667635561 | etot = -16.7325522849655 +67000 ekin = 2.60477940218663 | erot = 2.10479080523513 | epot = -22.038362895265 | etot = -17.3287926878432 +68000 ekin = 2.57158327795866 | erot = 2.46431755410219 | epot = -22.0244560205645 | etot = -16.9885551885036 +69000 ekin = 2.43845102321476 | erot = 2.85996177461682 | epot = -22.0620804569545 | etot = -16.7636676591229 +70000 ekin = 3.08348233524936 | erot = 2.49640850205841 | epot = -22.1433186271748 | etot = -16.563427789867 +71000 ekin = 2.5576093427884 | erot = 2.50957641127969 | epot = -22.2697187660694 | etot = -17.2025330120013 +72000 ekin = 1.7831483145096 | erot = 2.52806261120156 | epot = -22.3815818044114 | etot = -18.0703708787002 +73000 ekin = 1.86053585113659 | erot = 2.3350857968737 | epot = -22.4387359493251 | etot = -18.2431143013148 +74000 ekin = 3.14016175467449 | erot = 2.13186507521504 | epot = -22.447062887188 | etot = -17.1750360572984 +75000 ekin = 2.60368665360454 | erot = 2.18680067560206 | epot = -22.4438479629936 | etot = -17.653360633787 +76000 ekin = 1.9633244939079 | erot = 1.96057322365503 | epot = -22.4704022140376 | etot = -18.5465044964747 +77000 ekin = 2.09841107775422 | erot = 2.1471460143176 | epot = -22.4970899098551 | etot = -18.2515328177832 +78000 ekin = 2.49484391610508 | erot = 2.50538853212234 | epot = -22.4472882748805 | etot = -17.4470558266531 +79000 ekin = 3.10058476014063 | erot = 2.47637061915656 | epot = -22.3558276087081 | etot = -16.7788722294109 +80000 ekin = 2.52610159631253 | erot = 1.89085194000216 | epot = -22.2951000287249 | etot = -17.8781464924102 +81000 ekin = 2.34286765202483 | erot = 2.2376810918426 | epot = -22.2933034850974 | etot = -17.71275474123 +82000 ekin = 1.55517061572748 | erot = 2.02195112736337 | epot = -22.2470532436032 | etot = -18.6699315005123 +83000 ekin = 2.27421747802727 | erot = 3.34135950792192 | epot = -22.2406089881454 | etot = -16.6250320021963 +84000 ekin = 2.91603956429582 | erot = 2.09861057599124 | epot = -22.2305865946953 | etot = -17.2159364544083 +85000 ekin = 3.17172070756641 | erot = 2.91883241347319 | epot = -22.2381339647476 | etot = -16.147580843708 +86000 ekin = 3.48918734688943 | erot = 2.79711547316344 | epot = -22.2890012778608 | etot = -16.0026984578079 +87000 ekin = 3.648834525211 | erot = 2.30637362835037 | epot = -22.2817018896603 | etot = -16.3264937360989 +88000 ekin = 3.16156585935194 | erot = 2.24503314085539 | epot = -22.2225172277202 | etot = -16.8159182275129 +89000 ekin = 3.32092350591891 | erot = 1.79966969251215 | epot = -22.1549711261911 | etot = -17.03437792776 +90000 ekin = 2.41383485147934 | erot = 2.22694238351369 | epot = -21.9352492588881 | etot = -17.294472023895 +91000 ekin = 1.87769980964557 | erot = 2.50898156232204 | epot = -21.766796868726 | etot = -17.3801154967584 +92000 ekin = 2.06420930396832 | erot = 2.23853979300919 | epot = -21.6902828653619 | etot = -17.3875337683844 +93000 ekin = 1.94960374605101 | erot = 3.00245663654886 | epot = -21.6771969695753 | etot = -16.7251365869754 +94000 ekin = 2.07633340602167 | erot = 3.38669471112637 | epot = -21.7794316475531 | etot = -16.3164035304051 +95000 ekin = 2.09307446139111 | erot = 2.0811295310408 | epot = -21.9165143849258 | etot = -17.7423103924939 +96000 ekin = 2.66782345206074 | erot = 1.87453507536254 | epot = -21.9748225431664 | etot = -17.4324640157432 +97000 ekin = 1.93962158410337 | erot = 2.81228342262069 | epot = -22.0301811391172 | etot = -17.2782761323932 +98000 ekin = 1.98651083318125 | erot = 2.05358325550364 | epot = -22.1050988415859 | etot = -18.065004752901 +99000 ekin = 2.50729461715162 | erot = 3.55227490812968 | epot = -22.2148658268239 | etot = -16.1552963015426 +100000 ekin = 1.87954195221303 | erot = 2.38994009743578 | epot = -22.3826768493088 | etot = -18.11319479966 +101000 ekin = 1.66917867676911 | erot = 3.61296864361924 | epot = -22.4122779848186 | etot = -17.1301306644303 +102000 ekin = 1.63707836649616 | erot = 3.33958463197985 | epot = -22.3664797586262 | etot = -17.3898167601502 +103000 ekin = 2.00216132457488 | erot = 2.34409134088738 | epot = -22.338100531932 | etot = -17.9918478664698 +104000 ekin = 2.03704734920245 | erot = 2.74903331701925 | epot = -22.3478074938274 | etot = -17.5617268276057 +105000 ekin = 1.85601249652044 | erot = 2.00020228548217 | epot = -22.2937670136133 | etot = -18.4375522316107 +106000 ekin = 1.70582694215149 | erot = 1.90992656339968 | epot = -22.3252996603125 | etot = -18.7095461547614 +107000 ekin = 2.61183521416777 | erot = 1.56756438600251 | epot = -22.3815585845482 | etot = -18.2021589843779 +108000 ekin = 2.13345133147477 | erot = 2.1967764492834 | epot = -22.2873637709221 | etot = -17.9571359901639 +109000 ekin = 2.23517703897427 | erot = 2.12289589403282 | epot = -22.1519605830327 | etot = -17.7938876500256 +110000 ekin = 1.66340581480182 | erot = 2.52573727214601 | epot = -22.1681066766204 | etot = -17.9789635896725 +111000 ekin = 2.28529122032929 | erot = 2.24044883756493 | epot = -22.1711980210611 | etot = -17.6454579631669 +112000 ekin = 2.60405127944181 | erot = 2.43646974545776 | epot = -22.1582164438795 | etot = -17.11769541898 +113000 ekin = 2.40208651796091 | erot = 3.06270264515793 | epot = -22.1587051510952 | etot = -16.6939159879764 +114000 ekin = 2.34302229470158 | erot = 2.30426477746864 | epot = -22.1439772736805 | etot = -17.4966902015103 +115000 ekin = 1.69616053999229 | erot = 3.11049212247371 | epot = -22.1736739038021 | etot = -17.3670212413361 +116000 ekin = 1.51961045217859 | erot = 2.22203808801726 | epot = -22.2355447345615 | etot = -18.4938961943657 +117000 ekin = 1.69355164638512 | erot = 2.33913072714747 | epot = -22.2671845473364 | etot = -18.2345021738038 +118000 ekin = 2.1960991163694 | erot = 2.33815079858085 | epot = -22.2453229868293 | etot = -17.7110730718791 +119000 ekin = 2.55982892523823 | erot = 2.47378749563683 | epot = -22.2824155531543 | etot = -17.2487991322793 +120000 ekin = 1.76091001620491 | erot = 2.1741296357231 | epot = -22.2369948282136 | etot = -18.3019551762855 +121000 ekin = 2.80671234452976 | erot = 2.30128219469303 | epot = -22.2260257995407 | etot = -17.1180312603179 +122000 ekin = 3.23136903340218 | erot = 3.30036165167127 | epot = -22.2515019863338 | etot = -15.7197713012603 +123000 ekin = 2.8561114897291 | erot = 3.24294818442618 | epot = -22.2018342366988 | etot = -16.1027745625435 +124000 ekin = 2.14842162472016 | erot = 2.7693802805091 | epot = -22.0303368839078 | etot = -17.1125349786785 +125000 ekin = 1.83317468651689 | erot = 1.37271219749613 | epot = -21.8885764971633 | etot = -18.6826896131502 +126000 ekin = 2.45181092117661 | erot = 3.08753876167365 | epot = -21.8912653158441 | etot = -16.3519156329938 +127000 ekin = 2.39800706812202 | erot = 2.35255982488708 | epot = -21.8786845575463 | etot = -17.1281176645372 +128000 ekin = 2.74926309150919 | erot = 1.83113656927751 | epot = -21.8947833530885 | etot = -17.3143836923018 +129000 ekin = 2.71720149007507 | erot = 2.89223888586493 | epot = -21.888738829699 | etot = -16.279298453759 +130000 ekin = 3.27436175016883 | erot = 2.48649258221715 | epot = -21.9126051843054 | etot = -16.1517508519195 +131000 ekin = 2.72616313783309 | erot = 2.50345885992118 | epot = -21.9360367126892 | etot = -16.7064147149349 +132000 ekin = 2.62485920187038 | erot = 3.40341903141799 | epot = -21.9656374341347 | etot = -15.9373592008463 +133000 ekin = 2.0325764784668 | erot = 2.89126702157637 | epot = -21.9394295827134 | etot = -17.0155860826702 +134000 ekin = 1.62930019559461 | erot = 1.67001909466596 | epot = -21.900605038258 | etot = -18.6012857479974 +135000 ekin = 2.45037614605464 | erot = 2.12340550038047 | epot = -21.8772864662343 | etot = -17.3035048197992 +136000 ekin = 2.29225558372926 | erot = 3.05501283629331 | epot = -21.7842467542129 | etot = -16.4369783341904 +137000 ekin = 2.71619061857373 | erot = 2.45779692364663 | epot = -21.6204232926258 | etot = -16.4464357504054 +138000 ekin = 3.30410447428295 | erot = 1.73171704445596 | epot = -21.609821441089 | etot = -16.57399992235 +139000 ekin = 2.77055079544968 | erot = 1.72559500013771 | epot = -21.7720020827881 | etot = -17.2758562872007 +140000 ekin = 2.72528465654122 | erot = 2.46411811431296 | epot = -21.8660237331067 | etot = -16.6766209622525 +141000 ekin = 2.78705568892822 | erot = 2.44850479765533 | epot = -21.8731300806739 | etot = -16.6375695940903 +142000 ekin = 3.51931490090282 | erot = 3.48544343137045 | epot = -21.8228511941687 | etot = -14.8180928618954 +143000 ekin = 2.59719776759383 | erot = 2.02350560733262 | epot = -21.8096443263653 | etot = -17.1889409514388 +144000 ekin = 3.74308404358447 | erot = 3.03564456771536 | epot = -21.8085900408448 | etot = -15.029861429545 +145000 ekin = 3.62659723153861 | erot = 2.70926904415538 | epot = -21.7250027836497 | etot = -15.3891365079557 +146000 ekin = 3.87407885398524 | erot = 2.49638573472853 | epot = -21.7001271601514 | etot = -15.3296625714376 +147000 ekin = 3.27961687549993 | erot = 2.08263345163676 | epot = -21.5857141934645 | etot = -16.2234638663278 +148000 ekin = 2.49678519214407 | erot = 1.65068656472224 | epot = -21.3397240410766 | etot = -17.1922522842103 +149000 ekin = 2.74324871192595 | erot = 2.27422609775036 | epot = -21.1619902393526 | etot = -16.1445154296762 +150000 ekin = 2.63493686559431 | erot = 2.89891054679402 | epot = -21.0669519346708 | etot = -15.5331045222825 +151000 ekin = 2.08067982512823 | erot = 2.11598312084942 | epot = -20.9754508944265 | etot = -16.7787879484489 +152000 ekin = 2.41049293269485 | erot = 2.60865966337995 | epot = -20.8324522723453 | etot = -15.8132996762705 +153000 ekin = 2.11771886644781 | erot = 2.2612193836258 | epot = -20.8689010813857 | etot = -16.4899628313121 +154000 ekin = 2.34048807401985 | erot = 2.61000659349907 | epot = -20.9736996291527 | etot = -16.0232049616338 +155000 ekin = 2.06125568994135 | erot = 3.02657060603564 | epot = -20.9977701757737 | etot = -15.9099438797968 +156000 ekin = 2.03103875451807 | erot = 3.1844861824748 | epot = -20.8318196513999 | etot = -15.616294714407 +157000 ekin = 2.34991277428576 | erot = 1.91129748769811 | epot = -20.8011437796089 | etot = -16.539933517625 +158000 ekin = 2.16899004769298 | erot = 2.47810803275591 | epot = -20.8955785127325 | etot = -16.2484804322837 +159000 ekin = 2.86703441642079 | erot = 2.2901833721065 | epot = -21.0162479016245 | etot = -15.8590301130972 +160000 ekin = 2.19810986416329 | erot = 2.37335510649732 | epot = -21.1025044999173 | etot = -16.5310395292567 +161000 ekin = 2.13983549244144 | erot = 2.44280202062021 | epot = -21.204645979403 | etot = -16.6220084663414 +162000 ekin = 1.75007978204456 | erot = 2.67089623079416 | epot = -21.2587160217762 | etot = -16.8377400089375 +163000 ekin = 2.22497705720617 | erot = 2.03752809750894 | epot = -21.4065038175883 | etot = -17.1439986628732 +164000 ekin = 2.74622171092286 | erot = 1.42968886006587 | epot = -21.5464343754361 | etot = -17.3705238044474 +165000 ekin = 2.65892253082074 | erot = 2.28893669468687 | epot = -21.5542883684299 | etot = -16.6064291429223 +166000 ekin = 3.28497940714848 | erot = 2.38441021083685 | epot = -21.4831502209917 | etot = -15.8137606030064 +167000 ekin = 3.03302043173269 | erot = 2.0371493034983 | epot = -21.552220768162 | etot = -16.482051032931 +168000 ekin = 3.16647476932142 | erot = 1.85328814856002 | epot = -21.6005552665342 | etot = -16.5807923486528 +169000 ekin = 2.24705103875432 | erot = 2.66949801663851 | epot = -21.5155875234663 | etot = -16.5990384680735 +170000 ekin = 2.43835864940733 | erot = 2.49651566577791 | epot = -21.3706724967315 | etot = -16.4357981815463 +171000 ekin = 1.91174741927943 | erot = 2.39538037263751 | epot = -21.2808048923853 | etot = -16.9736771004683 +172000 ekin = 2.88344950373025 | erot = 3.21569142102288 | epot = -21.2429879136862 | etot = -15.1438469889331 +173000 ekin = 2.75630897924877 | erot = 2.14100943461477 | epot = -21.2680309804945 | etot = -16.370712566631 +174000 ekin = 2.45420058414632 | erot = 2.2332035837858 | epot = -21.3153962561354 | etot = -16.6279920882033 +175000 ekin = 2.84815372525752 | erot = 2.37845124629735 | epot = -21.2811665321372 | etot = -16.0545615605823 +176000 ekin = 2.13811988096562 | erot = 1.89602404006214 | epot = -21.3483452704796 | etot = -17.3142013494519 +177000 ekin = 2.57845153047441 | erot = 2.74101209600055 | epot = -21.3192781201108 | etot = -15.9998144936358 +178000 ekin = 1.8362026158725 | erot = 2.58532929872161 | epot = -21.2513623538897 | etot = -16.8298304392955 +179000 ekin = 2.51664198429652 | erot = 2.38535598715308 | epot = -21.3137585755744 | etot = -16.4117606041248 +180000 ekin = 1.88870242540222 | erot = 2.46307032082017 | epot = -21.4708809842583 | etot = -17.1191082380359 +181000 ekin = 1.7573063317019 | erot = 3.04206214925082 | epot = -21.4638802199926 | etot = -16.6645117390399 +182000 ekin = 1.56372006631669 | erot = 2.0482446459855 | epot = -21.4014353137661 | etot = -17.7894706014639 +183000 ekin = 2.00375583158539 | erot = 2.82586034021598 | epot = -21.4815637987258 | etot = -16.6519476269244 +184000 ekin = 2.68318475320728 | erot = 2.43685976384415 | epot = -21.5996781237133 | etot = -16.4796336066618 +185000 ekin = 2.99744907214255 | erot = 3.19569112714916 | epot = -21.6712604055259 | etot = -15.4781202062342 +186000 ekin = 3.18086271329103 | erot = 2.43694344502803 | epot = -21.700014527818 | etot = -16.0822083694989 +187000 ekin = 2.64763078555984 | erot = 3.43034775414789 | epot = -21.6568302519365 | etot = -15.5788517122288 +188000 ekin = 2.86104386361227 | erot = 3.05673704653031 | epot = -21.5997264275815 | etot = -15.6819455174389 +189000 ekin = 2.64279940222614 | erot = 1.81959052043828 | epot = -21.5371949170904 | etot = -17.074804994426 +190000 ekin = 2.21943570515013 | erot = 1.84825749826526 | epot = -21.498320200761 | etot = -17.4306269973456 +191000 ekin = 2.27416889747069 | erot = 2.0662909239644 | epot = -21.4373070550835 | etot = -17.0968472336484 +192000 ekin = 2.27339562400024 | erot = 3.1084542715957 | epot = -21.4737141732368 | etot = -16.0918642776409 +193000 ekin = 1.95136295247808 | erot = 1.8894092381771 | epot = -21.4612356964994 | etot = -17.6204635058442 +194000 ekin = 2.46233473019503 | erot = 2.02708794085746 | epot = -21.3374302301573 | etot = -16.8480075591048 +195000 ekin = 3.12435057559399 | erot = 2.09826675864205 | epot = -21.2738979568211 | etot = -16.0512806225851 +196000 ekin = 2.70015718375597 | erot = 2.5128575582669 | epot = -21.1930998936957 | etot = -15.9800851516728 +197000 ekin = 2.55038574692144 | erot = 2.07531410993401 | epot = -21.0258757995296 | etot = -16.4001759426742 +198000 ekin = 2.70688003284557 | erot = 1.79490240776514 | epot = -21.0190268968 | etot = -16.5172444561893 +199000 ekin = 2.5693949791157 | erot = 2.33188600887061 | epot = -21.0320560569424 | etot = -16.1307750689561 +200000 ekin = 2.89114428387874 | erot = 1.42209502781995 | epot = -21.0251552631878 | etot = -16.7119159514891 +201000 ekin = 2.68221791581645 | erot = 1.55638461968673 | epot = -21.0246765678572 | etot = -16.786074032354 +202000 ekin = 2.26600119742896 | erot = 2.24264658465156 | epot = -20.966213452201 | etot = -16.4575656701204 +203000 ekin = 2.11315541926328 | erot = 2.03104522736692 | epot = -20.8925289725737 | etot = -16.7483283259435 +204000 ekin = 2.10598805427349 | erot = 1.8944018028419 | epot = -20.9063507999493 | etot = -16.9059609428339 +205000 ekin = 1.32797127466544 | erot = 2.12796235386513 | epot = -20.9546930460646 | etot = -17.4987594175341 +206000 ekin = 1.38118094354854 | erot = 2.25600442653048 | epot = -20.9248899100655 | etot = -17.2877045399865 +207000 ekin = 1.89847617306066 | erot = 1.80813925076998 | epot = -21.0282211762941 | etot = -17.3216057524635 +208000 ekin = 1.82509354299281 | erot = 3.24652806561536 | epot = -21.2820126865175 | etot = -16.2103910779094 +209000 ekin = 2.8041625285186 | erot = 2.34850039993979 | epot = -21.4041461087816 | etot = -16.2514831803232 +210000 ekin = 3.17398766473313 | erot = 3.11871773439181 | epot = -21.4808635207107 | etot = -15.1881581215857 +211000 ekin = 2.47010820072588 | erot = 2.09528143227157 | epot = -21.6056990668499 | etot = -17.0403094338525 +212000 ekin = 2.36989560577724 | erot = 1.93500906628112 | epot = -21.6842526468772 | etot = -17.3793479748188 +213000 ekin = 1.90065800582391 | erot = 2.51889248061745 | epot = -21.7615899372457 | etot = -17.3420394508043 +214000 ekin = 1.97423172880181 | erot = 2.4980598759111 | epot = -21.7892459673185 | etot = -17.3169543626056 +215000 ekin = 1.97168935774729 | erot = 3.17151545304801 | epot = -21.7903331088791 | etot = -16.6471282980838 +216000 ekin = 1.89146772443534 | erot = 1.88107923457565 | epot = -21.7542848995033 | etot = -17.9817379404923 +217000 ekin = 2.06396631795602 | erot = 1.95272203440507 | epot = -21.8104294829847 | etot = -17.7937411306236 +218000 ekin = 2.31997702749623 | erot = 1.68971395254107 | epot = -21.7623319926371 | etot = -17.7526410125998 +219000 ekin = 2.46685879548778 | erot = 2.20801864234035 | epot = -21.7696248586177 | etot = -17.0947474207895 +220000 ekin = 1.73830824437668 | erot = 3.03764928140501 | epot = -21.7250063140519 | etot = -16.9490487882702 +221000 ekin = 1.77900155382619 | erot = 2.78474425452726 | epot = -21.7358321600373 | etot = -17.1720863516838 +222000 ekin = 2.62686448871845 | erot = 2.86058966709522 | epot = -21.6939796138854 | etot = -16.2065254580717 +223000 ekin = 3.04452612483164 | erot = 1.94024942191071 | epot = -21.7122663420572 | etot = -16.7274907953149 +224000 ekin = 2.718937145138 | erot = 2.42480319358565 | epot = -21.6802900448522 | etot = -16.5365497061286 +225000 ekin = 2.02691300626945 | erot = 3.37602856858266 | epot = -21.6857094668298 | etot = -16.2827678919777 +226000 ekin = 2.36557492667929 | erot = 2.39082460572007 | epot = -21.7553390008386 | etot = -16.9989394684392 +227000 ekin = 2.73620885172714 | erot = 2.63025691267084 | epot = -21.818043188201 | etot = -16.451577423803 +228000 ekin = 2.08980697083006 | erot = 2.26883720629955 | epot = -21.880544956506 | etot = -17.5219007793764 +229000 ekin = 1.80144547388731 | erot = 1.79654911472853 | epot = -21.9628584317261 | etot = -18.3648638431102 +230000 ekin = 2.77451167134285 | erot = 2.22776499369623 | epot = -21.9854420760081 | etot = -16.983165410969 +231000 ekin = 3.15850107875523 | erot = 2.7756116636273 | epot = -21.9726828438209 | etot = -16.0385701014384 +232000 ekin = 1.86960416304709 | erot = 1.70620936865288 | epot = -22.0086347294912 | etot = -18.4328211977913 +233000 ekin = 1.75933775527383 | erot = 1.56532056032101 | epot = -21.9899365513674 | etot = -18.6652782357726 +234000 ekin = 2.33698261677869 | erot = 2.05550388448924 | epot = -21.9120502409319 | etot = -17.5195637396639 +235000 ekin = 1.9573829360185 | erot = 2.52333284033808 | epot = -21.8594642182283 | etot = -17.3787484418717 +236000 ekin = 2.2617849997626 | erot = 1.90928533288046 | epot = -21.8749689452558 | etot = -17.7038986126127 +237000 ekin = 2.48853198845777 | erot = 2.64888724219513 | epot = -21.9453266234327 | etot = -16.8079073927798 +238000 ekin = 2.21038428000156 | erot = 2.7424361712651 | epot = -22.0000238560637 | etot = -17.0472034047971 +239000 ekin = 2.72852713027264 | erot = 2.49133994747208 | epot = -22.0182378682277 | etot = -16.7983707904829 +240000 ekin = 3.10387064960454 | erot = 2.19174616842279 | epot = -21.9254266959964 | etot = -16.629809877969 +241000 ekin = 3.04688823533615 | erot = 2.65417483072321 | epot = -21.8524309009232 | etot = -16.1513678348639 +242000 ekin = 2.22655833358292 | erot = 2.33728691596105 | epot = -21.775606752996 | etot = -17.211761503452 +243000 ekin = 1.53720920161825 | erot = 2.80453969203578 | epot = -21.7184041577432 | etot = -17.3766552640892 +244000 ekin = 1.91538946868823 | erot = 2.4387847070438 | epot = -21.6211228029713 | etot = -17.2669486272392 +245000 ekin = 1.95684890248336 | erot = 2.60788082483666 | epot = -21.4938704859113 | etot = -16.9291407585913 +246000 ekin = 2.07153989492555 | erot = 2.40695304198482 | epot = -21.4521110801275 | etot = -16.9736181432171 +247000 ekin = 1.55669060713796 | erot = 2.27930456834644 | epot = -21.4122603878221 | etot = -17.5762652123377 +248000 ekin = 1.83803563986085 | erot = 2.56773709137239 | epot = -21.4358565123266 | etot = -17.0300837810933 +249000 ekin = 1.79842337395836 | erot = 2.04417900475198 | epot = -21.5079955681831 | etot = -17.6653931894727 +250000 ekin = 1.68165772872533 | erot = 3.39425180338125 | epot = -21.5394505717881 | etot = -16.4635410396816 +251000 ekin = 2.13109176968443 | erot = 3.25918860829495 | epot = -21.5291832995953 | etot = -16.1389029216159 +252000 ekin = 2.053654740928 | erot = 2.53782822604964 | epot = -21.5554268525819 | etot = -16.9639438856043 +253000 ekin = 1.65815317720656 | erot = 3.2103686272941 | epot = -21.5801245998449 | etot = -16.7116027953443 +254000 ekin = 2.32643739073982 | erot = 3.10897981239372 | epot = -21.5778214253297 | etot = -16.1424042221962 +255000 ekin = 2.50573519817545 | erot = 2.76783941653296 | epot = -21.5566198260725 | etot = -16.2830452113641 +256000 ekin = 1.97360306022237 | erot = 2.62555911992843 | epot = -21.5492296987675 | etot = -16.9500675186167 +257000 ekin = 2.23010041401886 | erot = 3.26408085278294 | epot = -21.5699664805037 | etot = -16.0757852137019 +258000 ekin = 2.04489236085684 | erot = 1.84672249628675 | epot = -21.6871004150333 | etot = -17.7954855578897 +259000 ekin = 2.87368351206713 | erot = 2.78936048482183 | epot = -21.79465654858 | etot = -16.131612551691 +260000 ekin = 2.90723740318823 | erot = 2.19282117735075 | epot = -21.8510164466681 | etot = -16.7509578661291 +261000 ekin = 2.76826717813612 | erot = 2.3408102568469 | epot = -21.8996159314726 | etot = -16.7905384964896 +262000 ekin = 3.52272168049175 | erot = 1.77108921100701 | epot = -21.9183679745592 | etot = -16.6245570830604 +263000 ekin = 3.08415540167847 | erot = 2.42542153733818 | epot = -21.8525939259305 | etot = -16.3430169869139 +264000 ekin = 2.24750828021794 | erot = 2.03549249484823 | epot = -21.8644003610158 | etot = -17.5813995859496 +265000 ekin = 1.9256244934252 | erot = 2.50003397851261 | epot = -21.7368613865555 | etot = -17.3112029146177 +266000 ekin = 2.39663137918843 | erot = 3.25281234980079 | epot = -21.6911624005759 | etot = -16.0417186715867 +267000 ekin = 1.71138772864696 | erot = 2.23669516146945 | epot = -21.656773778734 | etot = -17.7086908886176 +268000 ekin = 2.1012342991695 | erot = 3.22431689054768 | epot = -21.6149417342532 | etot = -16.289390544536 +269000 ekin = 1.96288847894507 | erot = 2.78695129937916 | epot = -21.5074378362073 | etot = -16.7575980578831 +270000 ekin = 2.11352321718224 | erot = 2.66970769590072 | epot = -21.4082402788558 | etot = -16.6250093657728 +271000 ekin = 2.187367149063 | erot = 3.10651896358249 | epot = -21.2262888361409 | etot = -15.9324027234954 +272000 ekin = 2.53123659603481 | erot = 2.28031086814788 | epot = -21.0667233503151 | etot = -16.2551758861324 +273000 ekin = 1.93620978534757 | erot = 1.99248019508239 | epot = -21.0024789385132 | etot = -17.0737889580832 +274000 ekin = 1.90995249837777 | erot = 2.21197524437096 | epot = -21.0425035783664 | etot = -16.9205758356177 +275000 ekin = 1.7924862003403 | erot = 3.10053081821809 | epot = -21.0804706135493 | etot = -16.1874535949909 +276000 ekin = 3.35665649861731 | erot = 2.41114048919769 | epot = -21.0250329806457 | etot = -15.2572359928307 +277000 ekin = 2.41733347319127 | erot = 1.50728350741789 | epot = -20.9704854598112 | etot = -17.045868479202 +278000 ekin = 2.53927407792784 | erot = 2.14772203209251 | epot = -20.9597795409701 | etot = -16.2727834309497 +279000 ekin = 1.9086257726176 | erot = 2.39006859456279 | epot = -20.9691625784233 | etot = -16.6704682112429 +280000 ekin = 2.3712715434438 | erot = 3.59520758009785 | epot = -20.8511344732567 | etot = -14.884655349715 +281000 ekin = 1.76900280298917 | erot = 1.79532059184944 | epot = -20.9241533960326 | etot = -17.3598300011939 +282000 ekin = 2.27081772250325 | erot = 3.05002296036257 | epot = -20.8869696699162 | etot = -15.5661289870504 +283000 ekin = 2.18678338225262 | erot = 2.20808584908431 | epot = -20.8425952687799 | etot = -16.4477260374429 +284000 ekin = 1.91967212543913 | erot = 2.20885942937705 | epot = -20.8702716845898 | etot = -16.7417401297736 +285000 ekin = 3.15534421247094 | erot = 1.80733118017555 | epot = -21.0506046634905 | etot = -16.0879292708441 +286000 ekin = 3.87414654801577 | erot = 1.83540293712377 | epot = -21.2318072144161 | etot = -15.5222577292766 +287000 ekin = 3.65199335032365 | erot = 2.91368616965972 | epot = -21.3038992633635 | etot = -14.7382197433801 +288000 ekin = 3.25566938715965 | erot = 1.61414633945368 | epot = -21.2971542306353 | etot = -16.427338504022 +289000 ekin = 2.57263419624199 | erot = 2.78652542009298 | epot = -21.270831111226 | etot = -15.911671494891 +290000 ekin = 2.70850264399552 | erot = 2.41920167874741 | epot = -21.2832461285427 | etot = -16.1555418057998 +291000 ekin = 2.06015522240602 | erot = 2.36096794039798 | epot = -21.2800181616414 | etot = -16.8588949988374 +292000 ekin = 2.28565579809197 | erot = 2.0492309975275 | epot = -21.3390392809808 | etot = -17.0041524853614 +293000 ekin = 2.24969697991474 | erot = 2.35258801570063 | epot = -21.4487457699855 | etot = -16.8464607743701 +294000 ekin = 2.93116374685755 | erot = 2.88908330420809 | epot = -21.5301464521074 | etot = -15.7098994010417 +295000 ekin = 2.66799463567933 | erot = 2.29137040664776 | epot = -21.6929279927361 | etot = -16.733562950409 +296000 ekin = 2.20703557359524 | erot = 2.91779932622371 | epot = -21.745669704948 | etot = -16.6208348051291 +297000 ekin = 2.17709774147519 | erot = 3.31374313109423 | epot = -21.7393959864692 | etot = -16.2485551138997 +298000 ekin = 2.9129468421301 | erot = 2.35672300219859 | epot = -21.6957115365355 | etot = -16.4260416922068 +299000 ekin = 3.16776997287189 | erot = 2.2391818507998 | epot = -21.8064946029841 | etot = -16.3995427793124 +300000 ekin = 3.29561200430319 | erot = 1.38909463218868 | epot = -21.88075107193 | etot = -17.1960444354381 +301000 ekin = 2.38366117761117 | erot = 3.3087020645508 | epot = -21.8991772346975 | etot = -16.2068139925356 +302000 ekin = 2.92578534773873 | erot = 3.24773085922143 | epot = -21.8654359309133 | etot = -15.6919197239531 +303000 ekin = 2.41046706286872 | erot = 2.62044101440911 | epot = -21.8547021809442 | etot = -16.8237941036664 +304000 ekin = 2.22973717088315 | erot = 2.69550632779805 | epot = -21.7935318306645 | etot = -16.8682883319833 +305000 ekin = 2.37917924648061 | erot = 2.39025207841258 | epot = -21.7682058013904 | etot = -16.9987744764972 +306000 ekin = 1.94479260294372 | erot = 2.89926351945751 | epot = -21.7686335450968 | etot = -16.9245774226955 +307000 ekin = 2.51329193607427 | erot = 2.07893464323809 | epot = -21.710948391274 | etot = -17.1187218119617 +308000 ekin = 2.81355602400968 | erot = 2.63100444247636 | epot = -21.7026983871469 | etot = -16.2581379206609 +309000 ekin = 2.33327686418279 | erot = 2.12127029003217 | epot = -21.6762127568296 | etot = -17.2216656026146 +310000 ekin = 2.52298184126179 | erot = 3.21591454963617 | epot = -21.695142164932 | etot = -15.956245774034 +311000 ekin = 2.34923515117596 | erot = 3.03949532400544 | epot = -21.7087574865082 | etot = -16.3200270113268 +312000 ekin = 1.8269200765792 | erot = 3.25879908323384 | epot = -21.581493453196 | etot = -16.495774293383 +313000 ekin = 1.63600964511319 | erot = 2.08094899400482 | epot = -21.606397547734 | etot = -17.889438908616 +314000 ekin = 2.27293762564082 | erot = 2.5685903273234 | epot = -21.6199211148905 | etot = -16.7783931619263 +315000 ekin = 2.5313505044608 | erot = 2.13255412771189 | epot = -21.6994892370102 | etot = -17.0355846048375 +316000 ekin = 1.99528950863063 | erot = 1.8009779719585 | epot = -21.7144101219026 | etot = -17.9181426413135 +317000 ekin = 2.11352183168035 | erot = 2.00935618346838 | epot = -21.702888210866 | etot = -17.5800101957173 +318000 ekin = 2.29665458459675 | erot = 1.9218837801722 | epot = -21.6711519227436 | etot = -17.4526135579747 +319000 ekin = 1.98093881438111 | erot = 1.68246475076764 | epot = -21.5680359341469 | etot = -17.9046323689982 +320000 ekin = 2.46251923881396 | erot = 3.07047264047418 | epot = -21.5096210718397 | etot = -15.9766291925515 +321000 ekin = 1.85318841838943 | erot = 2.6741946235276 | epot = -21.5386927047478 | etot = -17.0113096628308 +322000 ekin = 1.94542919328061 | erot = 3.36132448976007 | epot = -21.462118312038 | etot = -16.1553646289973 +323000 ekin = 1.92568445593302 | erot = 2.08578688156951 | epot = -21.4990899081635 | etot = -17.487618570661 +324000 ekin = 2.21374645511898 | erot = 2.45979330983641 | epot = -21.6010648344435 | etot = -16.9275250694881 +325000 ekin = 2.71973630116966 | erot = 2.37178970012744 | epot = -21.712426807882 | etot = -16.6209008065849 +326000 ekin = 1.88824000887386 | erot = 1.92165807946833 | epot = -21.7667410841736 | etot = -17.9568429958315 +327000 ekin = 3.03069091411613 | erot = 1.66905303717587 | epot = -21.8444186282852 | etot = -17.1446746769932 +328000 ekin = 2.74111841160537 | erot = 1.91707691036631 | epot = -21.8825192055331 | etot = -17.2243238835614 +329000 ekin = 2.94134490087235 | erot = 3.13982603162578 | epot = -21.9373718647512 | etot = -15.8562009322531 +330000 ekin = 2.91659917154128 | erot = 2.01302494652939 | epot = -21.9334919050175 | etot = -17.0038677869468 +331000 ekin = 2.28401437900765 | erot = 2.04959290659006 | epot = -21.9235871145697 | etot = -17.589979828972 +332000 ekin = 2.41477240701933 | erot = 3.18206286535344 | epot = -21.9762685570111 | etot = -16.3794332846383 +333000 ekin = 2.45632306729147 | erot = 2.70981698021117 | epot = -22.0802863854372 | etot = -16.9141463379346 +334000 ekin = 2.37343096192712 | erot = 2.99538841337669 | epot = -22.1169059815891 | etot = -16.7480866062853 +335000 ekin = 2.11258102220993 | erot = 3.56563799589785 | epot = -22.1589708630881 | etot = -16.4807518449803 +336000 ekin = 2.63443561655341 | erot = 2.12835506840877 | epot = -22.135253476801 | etot = -17.3724627918388 +337000 ekin = 2.74032565197819 | erot = 2.73568544119591 | epot = -22.1162186765824 | etot = -16.6402075834083 +338000 ekin = 1.84481246769261 | erot = 2.23462418681718 | epot = -22.1932263562086 | etot = -18.1137897016988 +339000 ekin = 1.56179484671187 | erot = 2.48907003494865 | epot = -22.2362997512502 | etot = -18.1854348695896 +340000 ekin = 1.46400835747893 | erot = 4.0512188877133 | epot = -22.1550062300509 | etot = -16.6397789848587 +341000 ekin = 1.68583362524713 | erot = 2.79345882658496 | epot = -22.1357452359775 | etot = -17.6564527841454 +342000 ekin = 1.96314395645267 | erot = 2.74466248035308 | epot = -22.1973030330981 | etot = -17.4894965962924 +343000 ekin = 2.66788553126356 | erot = 3.18183761806682 | epot = -22.2887136544829 | etot = -16.4389905051526 +344000 ekin = 1.78884972348303 | erot = 2.18066038812641 | epot = -22.3196903631289 | etot = -18.3501802515195 +345000 ekin = 1.54101094076145 | erot = 1.85848281555012 | epot = -22.3637723164297 | etot = -18.9642785601181 +346000 ekin = 1.69292596460904 | erot = 1.8080316670706 | epot = -22.3281555406487 | etot = -18.827197908969 +347000 ekin = 1.37586220035546 | erot = 2.61615920278041 | epot = -22.3502414839316 | etot = -18.3582200807958 +348000 ekin = 2.1379756238867 | erot = 2.8590037384953 | epot = -22.3431546343773 | etot = -17.3461752719953 +349000 ekin = 1.82920941743142 | erot = 1.97683001829644 | epot = -22.358647853278 | etot = -18.5526084175502 +350000 ekin = 1.78940567302629 | erot = 2.50961291060183 | epot = -22.3435711705442 | etot = -18.0445525869161 +351000 ekin = 1.68761490497198 | erot = 2.81740261848487 | epot = -22.413948353252 | etot = -17.9089308297951 +352000 ekin = 2.77021596792832 | erot = 2.15256490237832 | epot = -22.5845859351651 | etot = -17.6618050648585 +353000 ekin = 3.56514294827437 | erot = 1.46623266587274 | epot = -22.6366139885995 | etot = -17.6052383744524 +354000 ekin = 3.44768413783611 | erot = 2.2508741161152 | epot = -22.5521676274445 | etot = -16.8536093734932 +355000 ekin = 2.0339222695118 | erot = 2.90917743936019 | epot = -22.5104712522892 | etot = -17.5673715434172 +356000 ekin = 2.10642401704757 | erot = 3.31919387591753 | epot = -22.5408670189009 | etot = -17.1152491259358 +357000 ekin = 2.76519653125328 | erot = 2.50858960423796 | epot = -22.5185760247454 | etot = -17.2447898892542 +358000 ekin = 2.5374658712045 | erot = 2.2647702680074 | epot = -22.5067305203673 | etot = -17.7044943811554 +359000 ekin = 3.23575918003202 | erot = 2.52804611996866 | epot = -22.5983600193657 | etot = -16.834554719365 +360000 ekin = 2.59182745067507 | erot = 1.97199586910126 | epot = -22.6431957503706 | etot = -18.0793724305942 +361000 ekin = 2.61187422629997 | erot = 2.50384597992352 | epot = -22.6889255875949 | etot = -17.5732053813714 +362000 ekin = 2.38478129908564 | erot = 3.84225576928699 | epot = -22.6416012117121 | etot = -16.4145641433395 +363000 ekin = 2.88499903144359 | erot = 1.98712884581536 | epot = -22.5277585455565 | etot = -17.6556306682975 +364000 ekin = 2.24472586183289 | erot = 1.87849655022233 | epot = -22.4027818145434 | etot = -18.2795594024882 +365000 ekin = 2.04314188489358 | erot = 2.81001232738016 | epot = -22.2276048128305 | etot = -17.3744506005568 +366000 ekin = 2.26658685631362 | erot = 1.95650208645697 | epot = -22.1895525177766 | etot = -17.966463575006 +367000 ekin = 2.81568040956379 | erot = 2.51870737095405 | epot = -22.2465449976265 | etot = -16.9121572171087 +368000 ekin = 2.81607406017701 | erot = 2.1866718839128 | epot = -22.3661835489406 | etot = -17.3634376048508 +369000 ekin = 2.31666862853353 | erot = 2.84859903953565 | epot = -22.4308123375305 | etot = -17.2655446694613 +370000 ekin = 2.66612981804874 | erot = 2.10389084208224 | epot = -22.505799930102 | etot = -17.7357792699711 +371000 ekin = 2.19552758440374 | erot = 3.61117481442869 | epot = -22.5711545036622 | etot = -16.7644521048298 +372000 ekin = 1.77345963407765 | erot = 3.42406482157981 | epot = -22.66405706261 | etot = -17.4665326069525 +373000 ekin = 2.14860861324314 | erot = 2.79097682151395 | epot = -22.7141452937347 | etot = -17.7745598589776 +374000 ekin = 2.69445806056395 | erot = 3.57889438136966 | epot = -22.860153056641 | etot = -16.5868006147074 +375000 ekin = 2.40579827793462 | erot = 2.98564029581681 | epot = -22.9188993843038 | etot = -17.5274608105523 +376000 ekin = 3.36516934625557 | erot = 3.24766546156016 | epot = -22.940715917868 | etot = -16.3278811100523 +377000 ekin = 3.18983781467362 | erot = 2.65450417571542 | epot = -22.8850374180386 | etot = -17.0406954276496 +378000 ekin = 1.54656075265338 | erot = 2.66317423977111 | epot = -22.8855901030291 | etot = -18.6758551106046 +379000 ekin = 1.93839150288505 | erot = 2.54534031143981 | epot = -22.9043634096536 | etot = -18.4206315953288 +380000 ekin = 2.66254728899606 | erot = 2.88892403669479 | epot = -22.9338385289327 | etot = -17.3823672032419 +381000 ekin = 2.95357480274557 | erot = 2.1770881328374 | epot = -22.9777297037143 | etot = -17.8470667681313 +382000 ekin = 2.58828801972808 | erot = 2.01895528744468 | epot = -22.9240694006084 | etot = -18.3168260934356 +383000 ekin = 2.01537544096934 | erot = 2.50444896556415 | epot = -22.9471970402487 | etot = -18.4273726337152 +384000 ekin = 2.1008854766715 | erot = 2.19856058469132 | epot = -22.9599217884816 | etot = -18.6604757271188 +385000 ekin = 1.91384966632105 | erot = 1.63022965207194 | epot = -22.9760629278411 | etot = -19.4319836094481 +386000 ekin = 1.56010650102716 | erot = 1.35861854215736 | epot = -23.0225779741027 | etot = -20.1038529309182 +387000 ekin = 2.21264194719196 | erot = 1.75007226671446 | epot = -23.0228562328387 | etot = -19.0601420189323 +388000 ekin = 1.98740987493218 | erot = 1.95984350341523 | epot = -22.9305477811724 | etot = -18.983294402825 +389000 ekin = 2.54192883121441 | erot = 2.33922416322361 | epot = -22.9249127695712 | etot = -18.0437597751332 +390000 ekin = 2.07846479778646 | erot = 1.88716644515798 | epot = -22.8328701541731 | etot = -18.8672389112287 +391000 ekin = 1.85214179314428 | erot = 2.41299153787073 | epot = -22.7996788423596 | etot = -18.5345455113446 +392000 ekin = 2.1990161201673 | erot = 2.89998817237143 | epot = -22.7987091159473 | etot = -17.6997048234086 +393000 ekin = 2.15260515278705 | erot = 3.19524728171092 | epot = -22.8896620280071 | etot = -17.5418095935092 +394000 ekin = 1.99225032343945 | erot = 2.14729304405154 | epot = -22.8800416390029 | etot = -18.7404982715119 +395000 ekin = 2.03378474286714 | erot = 2.5027536840914 | epot = -22.9316292594111 | etot = -18.3950908324525 +396000 ekin = 2.1438632384243 | erot = 1.95894279389406 | epot = -23.0275362016084 | etot = -18.92473016929 +397000 ekin = 2.3982267029558 | erot = 1.6520465154777 | epot = -23.1343663061977 | etot = -19.0840930877642 +398000 ekin = 3.58481792746973 | erot = 2.51392910802386 | epot = -23.2457545351658 | etot = -17.1470074996722 +399000 ekin = 2.65690049350562 | erot = 1.78819644367598 | epot = -23.3515850649259 | etot = -18.9064881277443 +400000 ekin = 2.51173640894656 | erot = 2.10904826584645 | epot = -23.4207879652203 | etot = -18.8000032904273 +401000 ekin = 2.051233917874 | erot = 2.1536921336815 | epot = -23.4762000730604 | etot = -19.2712740215049 +402000 ekin = 2.43380846674055 | erot = 2.11259263785444 | epot = -23.4648112610383 | etot = -18.9184101564433 +403000 ekin = 2.53609107080855 | erot = 2.81280118329428 | epot = -23.5344895971956 | etot = -18.1855973430928 +404000 ekin = 2.18209195546023 | erot = 2.63706526020475 | epot = -23.6211046727682 | etot = -18.8019474571032 +405000 ekin = 2.45129457425945 | erot = 2.40500271478244 | epot = -23.6324000926426 | etot = -18.7761028036007 +406000 ekin = 2.21962265364597 | erot = 2.24914950938542 | epot = -23.6519777970511 | etot = -19.1832056340197 +407000 ekin = 1.98553912077512 | erot = 2.77856927236326 | epot = -23.557236944138 | etot = -18.7931285509997 +408000 ekin = 2.57635800289226 | erot = 2.58086436198046 | epot = -23.4362831006766 | etot = -18.2790607358039 +409000 ekin = 2.36933136766419 | erot = 2.25922617215654 | epot = -23.3257538962906 | etot = -18.6971963564699 +410000 ekin = 2.02248038283451 | erot = 1.96486213113069 | epot = -23.3085205990924 | etot = -19.3211780851272 +411000 ekin = 1.8788974806599 | erot = 2.6514468933077 | epot = -23.288114132028 | etot = -18.7577697580604 +412000 ekin = 1.99373261308744 | erot = 2.68967710559433 | epot = -23.2520689125676 | etot = -18.5686591938858 +413000 ekin = 2.38901265794743 | erot = 2.64559329464322 | epot = -23.1974799245766 | etot = -18.1628739719859 +414000 ekin = 2.42764537426657 | erot = 1.75171638842505 | epot = -23.1227256481796 | etot = -18.943363885488 +415000 ekin = 2.76411872449006 | erot = 2.44214574701597 | epot = -23.1777400120228 | etot = -17.9714755405168 +416000 ekin = 2.08293620051845 | erot = 2.76581176915863 | epot = -23.186622003278 | etot = -18.337874033601 +417000 ekin = 1.99975250190993 | erot = 1.9578721634496 | epot = -23.1905597787985 | etot = -19.2329351134389 +418000 ekin = 2.38311403931269 | erot = 2.55890369849375 | epot = -23.1547990589628 | etot = -18.2127813211564 +419000 ekin = 2.98411599395291 | erot = 2.57059785409318 | epot = -23.0506701290817 | etot = -17.4959562810356 +420000 ekin = 2.60188910540588 | erot = 2.46051136519661 | epot = -22.9584750453702 | etot = -17.8960745747677 +421000 ekin = 2.51721839958931 | erot = 1.77803097918895 | epot = -22.9478270423399 | etot = -18.6525776635616 +422000 ekin = 2.73215994330404 | erot = 1.67289719515518 | epot = -22.9366997516619 | etot = -18.5316426132027 +423000 ekin = 2.13301592734426 | erot = 2.54982791014141 | epot = -22.8120609726708 | etot = -18.1292171351851 +424000 ekin = 1.90609667850123 | erot = 2.31895806505094 | epot = -22.7750025410849 | etot = -18.5499477975327 +425000 ekin = 2.37363345292966 | erot = 1.95591998920184 | epot = -22.7837602756269 | etot = -18.4542068334954 +426000 ekin = 2.23506150102974 | erot = 2.60957702289923 | epot = -22.8034248715963 | etot = -17.9587863476673 +427000 ekin = 1.8858071920588 | erot = 2.12670154749625 | epot = -22.9703036100131 | etot = -18.957794870458 +428000 ekin = 1.93190556918249 | erot = 2.45435859297294 | epot = -23.1028032345637 | etot = -18.7165390724082 +429000 ekin = 1.72625681322915 | erot = 2.16391616195066 | epot = -23.1169612720762 | etot = -19.2267882968964 +430000 ekin = 2.31229851925652 | erot = 2.14059498772528 | epot = -23.123947656521 | etot = -18.6710541495392 +431000 ekin = 2.45856801873639 | erot = 2.41565239614123 | epot = -23.1343729492306 | etot = -18.260152534353 +432000 ekin = 2.80045086542028 | erot = 2.19133218252703 | epot = -23.1425691977264 | etot = -18.1507861497791 +433000 ekin = 2.20382151693237 | erot = 1.62233615534329 | epot = -23.186811655719 | etot = -19.3606539834433 +434000 ekin = 2.5912014730388 | erot = 2.35257474145033 | epot = -23.2139624944838 | etot = -18.2701862799947 +435000 ekin = 2.292878018016 | erot = 2.54026793769998 | epot = -23.1933803471397 | etot = -18.3602343914237 +436000 ekin = 2.43255475285637 | erot = 2.74965402216776 | epot = -23.2431213562246 | etot = -18.0609125812005 +437000 ekin = 1.64425595993858 | erot = 3.23323066283653 | epot = -23.2344898707627 | etot = -18.3570032479876 +438000 ekin = 1.56118873048903 | erot = 2.60253121414272 | epot = -23.1306562811571 | etot = -18.9669363365254 +439000 ekin = 2.30492577643288 | erot = 1.9389279713903 | epot = -23.1381949153658 | etot = -18.8943411675426 +440000 ekin = 2.52026113610471 | erot = 3.04666677428385 | epot = -23.1986879717886 | etot = -17.6317600614 +441000 ekin = 2.79914634628251 | erot = 2.54581028632591 | epot = -23.1725956938593 | etot = -17.8276390612509 +442000 ekin = 2.93509023618977 | erot = 2.87676477127226 | epot = -23.1159592458781 | etot = -17.304104238416 +443000 ekin = 1.96857488695096 | erot = 1.76444429617767 | epot = -23.0441054580414 | etot = -19.3110862749127 +444000 ekin = 2.00750191739409 | erot = 2.2534047751145 | epot = -22.9735423472635 | etot = -18.712635654755 +445000 ekin = 2.22546986952724 | erot = 2.06326830023309 | epot = -22.8095964231444 | etot = -18.5208582533841 +446000 ekin = 2.4450124715022 | erot = 2.3730159305034 | epot = -22.7149791043001 | etot = -17.8969507022945 +447000 ekin = 2.27692613820669 | erot = 2.40593386102284 | epot = -22.7350457195192 | etot = -18.0521857202897 +448000 ekin = 2.17715994902024 | erot = 1.93996223845971 | epot = -22.8484345777469 | etot = -18.7313123902669 +449000 ekin = 2.2196798712192 | erot = 2.34285870025318 | epot = -22.938199826666 | etot = -18.3756612551936 +450000 ekin = 2.75054977353848 | erot = 1.97938557871968 | epot = -22.8928697422248 | etot = -18.1629343899666 +451000 ekin = 2.21115355148631 | erot = 2.13373186546172 | epot = -22.9268989776618 | etot = -18.5820135607137 +452000 ekin = 2.54346617380347 | erot = 2.35731335928095 | epot = -22.9645722362833 | etot = -18.0637927031988 +453000 ekin = 2.2284644335428 | erot = 1.78504863466535 | epot = -22.9494030803646 | etot = -18.9358900121564 +454000 ekin = 2.43981950788672 | erot = 2.59540327726185 | epot = -22.8784508334485 | etot = -17.8432280482999 +455000 ekin = 2.04589395219366 | erot = 2.7960521140105 | epot = -22.6640287607136 | etot = -17.8220826945095 +456000 ekin = 2.02066497153519 | erot = 2.51421900073603 | epot = -22.4777086012038 | etot = -17.9428246289326 +457000 ekin = 2.62428771899347 | erot = 2.43881206937848 | epot = -22.3598178635714 | etot = -17.2967180751994 +458000 ekin = 2.00990487485324 | erot = 1.99234707595584 | epot = -22.2532334283702 | etot = -18.2509814775611 +459000 ekin = 1.75250109782347 | erot = 2.49689893971802 | epot = -22.2437782516535 | etot = -17.994378214112 +460000 ekin = 1.9190487289221 | erot = 2.07624013444807 | epot = -22.2370852343625 | etot = -18.2417963709923 +461000 ekin = 1.56836892852198 | erot = 1.28974645955658 | epot = -22.2063748439499 | etot = -19.3482594558713 +462000 ekin = 2.45168650095568 | erot = 1.36025556758079 | epot = -22.3059327256893 | etot = -18.4939906571528 +463000 ekin = 2.64349639743884 | erot = 2.07826809667296 | epot = -22.4269210824658 | etot = -17.705156588354 +464000 ekin = 2.67294933942793 | erot = 3.73619931212747 | epot = -22.5513294295021 | etot = -16.1421807779467 +465000 ekin = 1.95387776347697 | erot = 2.23929165445271 | epot = -22.7354276602965 | etot = -18.5422582423668 +466000 ekin = 2.13358131772513 | erot = 2.9628231040371 | epot = -22.8413443832467 | etot = -17.7449399614844 +467000 ekin = 2.46622692687387 | erot = 2.11619893803783 | epot = -23.0236293811154 | etot = -18.4412035162037 +468000 ekin = 1.99045166389675 | erot = 1.6285380006184 | epot = -23.0932840681895 | etot = -19.4742944036743 +469000 ekin = 2.49670871865504 | erot = 2.63664907892974 | epot = -23.1383213964888 | etot = -18.0049635989041 +470000 ekin = 2.92207685554493 | erot = 3.21710942124273 | epot = -23.1429890223789 | etot = -17.0038027455912 +471000 ekin = 2.36481422254557 | erot = 1.72322177619039 | epot = -23.1018283304032 | etot = -19.0137923316673 +472000 ekin = 2.18517765615792 | erot = 2.00241070370021 | epot = -23.0699010011102 | etot = -18.8823126412521 +473000 ekin = 2.37141527291476 | erot = 2.86124879212049 | epot = -23.0301508899776 | etot = -17.7974868249423 +474000 ekin = 2.18573397152438 | erot = 2.60055996125085 | epot = -22.9109845829656 | etot = -18.1246906501904 +475000 ekin = 2.39664419497567 | erot = 2.01359105802913 | epot = -22.8103966693808 | etot = -18.400161416376 +476000 ekin = 2.106779684052 | erot = 2.60326535898524 | epot = -22.8093298667681 | etot = -18.0992848237309 +477000 ekin = 2.53303116397527 | erot = 3.55507509768021 | epot = -22.7929172799516 | etot = -16.7048110182962 +478000 ekin = 2.40644412232746 | erot = 2.73235251079285 | epot = -22.7008644942783 | etot = -17.562067861158 +479000 ekin = 1.2774884884165 | erot = 2.99242202231977 | epot = -22.6580451660686 | etot = -18.3881346553323 +480000 ekin = 1.82378442133505 | erot = 2.13912569674403 | epot = -22.6273806665075 | etot = -18.6644705484284 +481000 ekin = 2.38794676527735 | erot = 3.18394268862154 | epot = -22.652698250081 | etot = -17.0808087961821 +482000 ekin = 3.20103552737715 | erot = 2.41980408559651 | epot = -22.6098898945504 | etot = -16.9890502815768 +483000 ekin = 3.03840673317681 | erot = 2.48624445057528 | epot = -22.5747152180487 | etot = -17.0500640342966 +484000 ekin = 2.70186903599877 | erot = 2.52680102607677 | epot = -22.6043659240374 | etot = -17.3756958619618 +485000 ekin = 3.27237676088605 | erot = 2.42435226331311 | epot = -22.5971021698101 | etot = -16.9003731456109 +486000 ekin = 1.96601696665902 | erot = 1.75893246838797 | epot = -22.6399989280022 | etot = -18.9150494929552 +487000 ekin = 2.62348602949564 | erot = 2.50764223408898 | epot = -22.7315097398775 | etot = -17.6003814762928 +488000 ekin = 1.75208653704965 | erot = 2.64490018417003 | epot = -22.7893685606217 | etot = -18.3923818394021 +489000 ekin = 2.08736451702833 | erot = 2.95231225184179 | epot = -22.8795542371813 | etot = -17.8398774683112 +490000 ekin = 2.30758266641326 | erot = 2.33160202425018 | epot = -22.8824154392574 | etot = -18.2432307485939 +491000 ekin = 2.48198002403303 | erot = 2.59526090835888 | epot = -22.8753520101327 | etot = -17.7981110777408 +492000 ekin = 3.28206840084522 | erot = 2.18523064608534 | epot = -22.8554585939889 | etot = -17.3881595470583 +493000 ekin = 3.37968205627646 | erot = 2.35359230702798 | epot = -22.802471593836 | etot = -17.0691972305315 +494000 ekin = 3.57469694905841 | erot = 2.2485639294812 | epot = -22.8021092664721 | etot = -16.9788483879325 +495000 ekin = 2.5052834294994 | erot = 2.15847696242519 | epot = -22.7974611109899 | etot = -18.1337007190653 +496000 ekin = 1.95424552563439 | erot = 3.58261919463167 | epot = -22.8351163728141 | etot = -17.298251652548 +497000 ekin = 2.22184693843012 | erot = 2.46505638343575 | epot = -22.8411234790096 | etot = -18.1542201571438 +498000 ekin = 1.72646972661644 | erot = 2.39649152448662 | epot = -22.7771984845447 | etot = -18.6542372334417 +499000 ekin = 2.44587532386558 | erot = 2.82724443292545 | epot = -22.7933140861756 | etot = -17.5201943293846 +500000 ekin = 2.78510450558426 | erot = 2.23272713529476 | epot = -22.8971262576266 | etot = -17.8792946167476 +501000 ekin = 2.99437147790547 | erot = 1.97777660143103 | epot = -22.9259326262666 | etot = -17.9537845469301 +502000 ekin = 2.98620318494749 | erot = 1.79968012191087 | epot = -22.9540905110158 | etot = -18.1682072041574 +503000 ekin = 2.51500641896251 | erot = 2.88866029010492 | epot = -22.9837264072572 | etot = -17.5800596981898 +504000 ekin = 2.84385497746759 | erot = 2.69349274825329 | epot = -22.9149904805499 | etot = -17.377642754829 +505000 ekin = 2.95574835602088 | erot = 2.6026753799514 | epot = -22.9888007816538 | etot = -17.4303770456815 +506000 ekin = 2.19820711369971 | erot = 1.96723089641087 | epot = -23.0300125090253 | etot = -18.8645744989147 +507000 ekin = 2.26258673474996 | erot = 2.70466389763239 | epot = -22.9957070923465 | etot = -18.0284564599641 +508000 ekin = 2.63638196787186 | erot = 2.05040146648131 | epot = -23.0074182438498 | etot = -18.3206348094966 +509000 ekin = 2.941534357322 | erot = 2.9116561510807 | epot = -23.0604926861274 | etot = -17.2073021777247 +510000 ekin = 2.26261998090286 | erot = 2.81560695024321 | epot = -23.1751735881193 | etot = -18.0969466569732 +511000 ekin = 2.89882203877689 | erot = 2.15644204743089 | epot = -23.2976829651598 | etot = -18.242418878952 +512000 ekin = 2.18248507908123 | erot = 2.32471465184078 | epot = -23.3729111641778 | etot = -18.8657114332558 +513000 ekin = 1.69088054596992 | erot = 2.87837634409229 | epot = -23.3827433252491 | etot = -18.8134864351869 +514000 ekin = 1.72555879339418 | erot = 2.33322715253437 | epot = -23.3782683624831 | etot = -19.3194824165546 +515000 ekin = 1.99840271010263 | erot = 1.80256652461596 | epot = -23.3732611472924 | etot = -19.5722919125738 +516000 ekin = 3.02857447051151 | erot = 1.5400404903518 | epot = -23.3371239983442 | etot = -18.7685090374808 +517000 ekin = 2.46355229218044 | erot = 2.11387593279357 | epot = -23.3120503202835 | etot = -18.7346220953095 +518000 ekin = 2.03623914203692 | erot = 2.51801359135206 | epot = -23.2489994054059 | etot = -18.6947466720169 +519000 ekin = 1.58667253859857 | erot = 1.63211503072947 | epot = -23.2067561094409 | etot = -19.9879685401128 +520000 ekin = 2.16324608146533 | erot = 1.89657617078696 | epot = -23.2082678544253 | etot = -19.148445602173 +521000 ekin = 1.97686811359425 | erot = 2.0872712571421 | epot = -23.2512754061872 | etot = -19.1871360354508 +522000 ekin = 2.69830866187618 | erot = 2.1956248060682 | epot = -23.3119120700689 | etot = -18.4179786021245 +523000 ekin = 2.24785090987913 | erot = 1.67440253273743 | epot = -23.3589880036331 | etot = -19.4367345610165 +524000 ekin = 2.34889284001673 | erot = 2.1007910786486 | epot = -23.3797580192055 | etot = -18.9300741005401 +525000 ekin = 2.13149576225198 | erot = 2.0723725435025 | epot = -23.4380051055748 | etot = -19.2341367998203 +526000 ekin = 2.50239998087446 | erot = 2.25424985364477 | epot = -23.4972589637756 | etot = -18.7406091292563 +527000 ekin = 3.03515775223167 | erot = 1.80505768055502 | epot = -23.554671119079 | etot = -18.7144556862923 +528000 ekin = 2.5608174763548 | erot = 2.54328225738986 | epot = -23.5720157710688 | etot = -18.4679160373241 +529000 ekin = 2.37506941472445 | erot = 1.93007818421908 | epot = -23.5564414475786 | etot = -19.251293848635 +530000 ekin = 3.3419677281169 | erot = 3.41384036164691 | epot = -23.4493550232615 | etot = -16.6935469334977 +531000 ekin = 2.4235092053109 | erot = 2.35978294499845 | epot = -23.1490536179472 | etot = -18.3657614676379 +532000 ekin = 2.58896799590229 | erot = 1.86978691602605 | epot = -23.165039392045 | etot = -18.7062844801167 +533000 ekin = 2.18027058294701 | erot = 2.16031799038535 | epot = -23.3790946936929 | etot = -19.0385061203605 +534000 ekin = 2.3479868128811 | erot = 2.0385286250955 | epot = -23.4622625656644 | etot = -19.0757471276878 +535000 ekin = 2.3782313722319 | erot = 2.07392590496072 | epot = -23.4816815929821 | etot = -19.0295243157895 +536000 ekin = 2.46212862766406 | erot = 1.89477230721272 | epot = -23.4656032882526 | etot = -19.1087023533758 +537000 ekin = 1.71194009451629 | erot = 2.13445451003515 | epot = -23.5539827524157 | etot = -19.7075881478642 +538000 ekin = 2.16675831406369 | erot = 2.76561566966347 | epot = -23.6593643234718 | etot = -18.7269903397447 +539000 ekin = 2.16624212273309 | erot = 2.29113017698322 | epot = -23.7362705602946 | etot = -19.2788982605782 +540000 ekin = 2.37614209115086 | erot = 1.63783384730145 | epot = -23.7311087126642 | etot = -19.7171327742119 +541000 ekin = 2.61201729538231 | erot = 2.5250031626081 | epot = -23.6609998128446 | etot = -18.5239793548541 +542000 ekin = 2.72899828578995 | erot = 2.10988741791456 | epot = -23.6987729418172 | etot = -18.8598872381126 +543000 ekin = 2.72077400162185 | erot = 1.85643651604112 | epot = -23.6056812049309 | etot = -19.0284706872679 +544000 ekin = 2.11785692900505 | erot = 1.50578231047403 | epot = -23.581427161181 | etot = -19.9577879217019 +545000 ekin = 1.70786262657811 | erot = 2.5699332427333 | epot = -23.5821026874923 | etot = -19.3043068181809 +546000 ekin = 2.38060529409929 | erot = 1.86647004671163 | epot = -23.6101839511561 | etot = -19.3631086103452 +547000 ekin = 2.4524914794752 | erot = 2.45758863876476 | epot = -23.659961725937 | etot = -18.749881607697 +548000 ekin = 2.39048922197387 | erot = 2.39595923181893 | epot = -23.672341518051 | etot = -18.8858930642582 +549000 ekin = 2.59237109487195 | erot = 2.03286301955741 | epot = -23.663402955197 | etot = -19.0381688407676 +550000 ekin = 1.99326412841577 | erot = 1.84900416370414 | epot = -23.6657646794243 | etot = -19.8234963873044 +551000 ekin = 2.44897958881949 | erot = 2.02189459200062 | epot = -23.6223977807006 | etot = -19.1515235998805 +552000 ekin = 2.69506011124378 | erot = 1.4087045289661 | epot = -23.4598817431801 | etot = -19.3561171029703 +553000 ekin = 1.7614112496816 | erot = 2.61025745472483 | epot = -23.2534851194706 | etot = -18.8818164150642 +554000 ekin = 2.30413102985308 | erot = 2.33068531989324 | epot = -23.2170368597895 | etot = -18.5822205100432 +555000 ekin = 3.27044533046142 | erot = 1.64227498681914 | epot = -23.1963457102547 | etot = -18.2836253929742 +556000 ekin = 2.90315678132448 | erot = 2.59895742246943 | epot = -23.1450725642432 | etot = -17.6429583604493 +557000 ekin = 2.91669736278429 | erot = 3.16406737832137 | epot = -23.1449528769861 | etot = -17.0641881358805 +558000 ekin = 2.82900232701285 | erot = 2.71147852622196 | epot = -23.1184803827916 | etot = -17.5779995295568 +559000 ekin = 2.44505587446295 | erot = 3.29469811923283 | epot = -23.1627781618237 | etot = -17.423024168128 +560000 ekin = 2.31904677659936 | erot = 2.34795233137866 | epot = -23.1210700988646 | etot = -18.4540709908866 +561000 ekin = 2.04771931333916 | erot = 2.88228436865011 | epot = -23.024411145941 | etot = -18.0944074639517 +562000 ekin = 2.23091608960519 | erot = 3.71635453668511 | epot = -22.8944164201338 | etot = -16.9471457938435 +563000 ekin = 3.1357852432065 | erot = 2.30361462487037 | epot = -22.9661332369329 | etot = -17.5267333688561 +564000 ekin = 2.43466309429864 | erot = 2.37782011884422 | epot = -22.9389295001135 | etot = -18.1264462869706 +565000 ekin = 2.74708790028088 | erot = 2.07634713087886 | epot = -22.939331551729 | etot = -18.1158965205693 +566000 ekin = 2.4222839122782 | erot = 2.23675738705857 | epot = -22.9632631791452 | etot = -18.3042218798084 +567000 ekin = 2.66083125722037 | erot = 2.00815445030396 | epot = -23.0587738412098 | etot = -18.3897881336855 +568000 ekin = 3.04192088032675 | erot = 1.98454766740893 | epot = -23.1119399549794 | etot = -18.0854714072437 +569000 ekin = 3.57500602366975 | erot = 2.06993473480211 | epot = -23.1169833765643 | etot = -17.4720426180924 +570000 ekin = 2.66021275095562 | erot = 2.34009289778314 | epot = -23.1329733111479 | etot = -18.1326676624092 +571000 ekin = 1.9492727086219 | erot = 2.84215857351434 | epot = -23.059975766874 | etot = -18.2685444847377 +572000 ekin = 2.41534745626505 | erot = 2.40867063666104 | epot = -23.0550186086203 | etot = -18.2310005156942 +573000 ekin = 1.75690848092507 | erot = 2.3167538090557 | epot = -23.1062821980692 | etot = -19.0326199080885 +574000 ekin = 2.10700070451592 | erot = 2.59266019942445 | epot = -23.1953992541668 | etot = -18.4957383502265 +575000 ekin = 2.3766207361603 | erot = 2.79835296504546 | epot = -23.2685471976934 | etot = -18.0935734964876 +576000 ekin = 2.17646651375686 | erot = 3.28542649915204 | epot = -23.3024195314184 | etot = -17.8405265185095 +577000 ekin = 2.48649787916229 | erot = 2.29384528363048 | epot = -23.3336440834232 | etot = -18.5533009206305 +578000 ekin = 2.63489334342406 | erot = 2.38537839776846 | epot = -23.3926914947912 | etot = -18.3724197535987 +579000 ekin = 2.6879639473483 | erot = 1.70827418352421 | epot = -23.3699011030343 | etot = -18.9736629721618 +580000 ekin = 2.35397680707073 | erot = 2.85531289645877 | epot = -23.3791722262718 | etot = -18.1698825227423 +581000 ekin = 2.45623723360352 | erot = 2.60459639714713 | epot = -23.3494339765039 | etot = -18.2886003457532 +582000 ekin = 2.3382526117462 | erot = 3.2061485365379 | epot = -23.4180112490559 | etot = -17.8736101007718 +583000 ekin = 1.96183434404855 | erot = 2.8182320095548 | epot = -23.5859382554133 | etot = -18.80587190181 +584000 ekin = 2.00096532862293 | erot = 1.71661883974024 | epot = -23.6753971791609 | etot = -19.9578130107977 +585000 ekin = 2.26504312453072 | erot = 2.08207426542528 | epot = -23.7221723341546 | etot = -19.3750549441986 +586000 ekin = 2.20198471634668 | erot = 1.96863181734696 | epot = -23.6845937288944 | etot = -19.5139771952007 +587000 ekin = 3.67920423738482 | erot = 1.82482965137738 | epot = -23.6620758789199 | etot = -18.1580419901577 +588000 ekin = 3.48072723000483 | erot = 2.30687784419354 | epot = -23.5628518088072 | etot = -17.7752467346088 +589000 ekin = 2.6301802350708 | erot = 2.97022216183281 | epot = -23.3751519834186 | etot = -17.774749586515 +590000 ekin = 1.60810524494739 | erot = 2.03262567379754 | epot = -23.1930040863614 | etot = -19.5522731676165 +591000 ekin = 1.81653979391832 | erot = 1.75590363843925 | epot = -23.1286401679288 | etot = -19.5561967355713 +592000 ekin = 2.57251131663395 | erot = 2.59255636832343 | epot = -23.1517404198258 | etot = -17.9866727348685 +593000 ekin = 2.43680227955855 | erot = 1.78797812851328 | epot = -23.101945124129 | etot = -18.8771647160572 +594000 ekin = 2.12130372154182 | erot = 2.16319738901753 | epot = -23.0522428105757 | etot = -18.7677417000163 +595000 ekin = 2.61503378317223 | erot = 2.04014237870419 | epot = -23.0400690201979 | etot = -18.3848928583215 +596000 ekin = 2.5838826262171 | erot = 2.12601862315907 | epot = -23.0972897944143 | etot = -18.3873885450381 +597000 ekin = 3.03557942938101 | erot = 3.13923818214656 | epot = -23.0945090272485 | etot = -16.9196914157209 +598000 ekin = 3.44798129544029 | erot = 2.86439798217039 | epot = -23.1511239016259 | etot = -16.8387446240152 +599000 ekin = 2.14574146166173 | erot = 3.49764417749902 | epot = -23.122284004392 | etot = -17.4788983652312 +600000 ekin = 2.20860876734766 | erot = 2.50874056137532 | epot = -23.121641128369 | etot = -18.4042917996461 +601000 ekin = 2.82315501435403 | erot = 2.82784045939002 | epot = -23.0925533117084 | etot = -17.4415578379644 +602000 ekin = 2.33761512592198 | erot = 2.38145173595585 | epot = -23.0579577028674 | etot = -18.3388908409896 +603000 ekin = 1.93160054442741 | erot = 1.95556752436392 | epot = -22.9401029172158 | etot = -19.0529348484245 +604000 ekin = 2.6789810993261 | erot = 3.14412986031109 | epot = -22.910832287093 | etot = -17.0877213274558 +605000 ekin = 2.71997631755228 | erot = 2.06416447860583 | epot = -22.9239871466825 | etot = -18.1398463505244 +606000 ekin = 2.99643636348445 | erot = 2.03201196902714 | epot = -22.8415583488471 | etot = -17.8131100163355 +607000 ekin = 2.88272893636888 | erot = 2.37624693398617 | epot = -22.8254440726334 | etot = -17.5664682022784 +608000 ekin = 3.65630425769789 | erot = 2.4609503215642 | epot = -22.762585585759 | etot = -16.6453310064969 +609000 ekin = 2.67762341692564 | erot = 2.28055578469673 | epot = -22.7828567112764 | etot = -17.824677509654 +610000 ekin = 2.96652133048089 | erot = 2.13934256593668 | epot = -22.7741547643332 | etot = -17.6682908679156 +611000 ekin = 3.84932586877613 | erot = 2.13519046445732 | epot = -22.7544276213926 | etot = -16.7699112881591 +612000 ekin = 2.85989656018767 | erot = 2.46801741609839 | epot = -22.6660352466822 | etot = -17.3381212703962 +613000 ekin = 2.93453113084909 | erot = 2.15612014750899 | epot = -22.6610069845369 | etot = -17.5703557061788 +614000 ekin = 2.80105508963963 | erot = 2.03410273106392 | epot = -22.7348632778619 | etot = -17.8997054571583 +615000 ekin = 2.29275813765167 | erot = 2.37294703205248 | epot = -22.8254873753585 | etot = -18.1597822056544 +616000 ekin = 1.78885710821491 | erot = 2.46510899047625 | epot = -22.9171248890198 | etot = -18.6631587903287 +617000 ekin = 2.58551875410709 | erot = 2.5373402867597 | epot = -22.9360764839305 | etot = -17.8132174430637 +618000 ekin = 2.31892663964202 | erot = 2.68589041417607 | epot = -22.8727518088247 | etot = -17.8679347550066 +619000 ekin = 1.95263551601201 | erot = 2.00547599081928 | epot = -22.8336441658867 | etot = -18.8755326590554 +620000 ekin = 2.93125230382283 | erot = 2.17152517775752 | epot = -22.9083331407927 | etot = -17.8055556592123 +621000 ekin = 2.92256345141131 | erot = 1.69365804073587 | epot = -22.9481701549848 | etot = -18.3319486628377 +622000 ekin = 2.04586667934044 | erot = 2.52349184406704 | epot = -22.8875044323845 | etot = -18.318145908977 +623000 ekin = 1.97950132185482 | erot = 3.07798060074862 | epot = -22.8981219896543 | etot = -17.8406400670509 +624000 ekin = 2.09648418588882 | erot = 2.6543004426831 | epot = -22.9137783443298 | etot = -18.1629937157579 +625000 ekin = 2.53180941807541 | erot = 2.36094945875658 | epot = -22.9713145545226 | etot = -18.0785556776906 +626000 ekin = 2.71470092938691 | erot = 2.03801315634257 | epot = -22.9996382199111 | etot = -18.2469241341817 +627000 ekin = 2.22369596417806 | erot = 2.35283010947608 | epot = -22.9578688816797 | etot = -18.3813428080256 +628000 ekin = 2.27999602854394 | erot = 2.28859122795553 | epot = -22.8528131434533 | etot = -18.2842258869538 +629000 ekin = 2.52123682351367 | erot = 1.89626016629389 | epot = -22.7899249071395 | etot = -18.372427917332 +630000 ekin = 3.09552317576679 | erot = 2.51631689437832 | epot = -22.7146675453805 | etot = -17.1028274752354 +631000 ekin = 2.38490277583395 | erot = 3.31743656633136 | epot = -22.7264783640902 | etot = -17.0241390219248 +632000 ekin = 2.58507904222623 | erot = 2.52764941236063 | epot = -22.679176298765 | etot = -17.5664478441781 +633000 ekin = 2.43449371039936 | erot = 1.90741463354387 | epot = -22.6535443404276 | etot = -18.3116359964843 +634000 ekin = 2.22577214221416 | erot = 2.00782187507303 | epot = -22.5713359353359 | etot = -18.3377419180487 +635000 ekin = 2.21828703186448 | erot = 1.98254572604181 | epot = -22.5412406270617 | etot = -18.3404078691554 +636000 ekin = 2.25203768985671 | erot = 2.77892756814694 | epot = -22.5726302712271 | etot = -17.5416650132235 +637000 ekin = 1.94361631144887 | erot = 2.61217525293607 | epot = -22.6025759792528 | etot = -18.0467844148678 +638000 ekin = 2.53948853675747 | erot = 3.14008150742344 | epot = -22.5816815234452 | etot = -16.9021114792643 +639000 ekin = 2.37754295974937 | erot = 2.49543508367508 | epot = -22.5440763882375 | etot = -17.671098344813 +640000 ekin = 2.08220370718338 | erot = 2.2194194329635 | epot = -22.4524516894458 | etot = -18.1508285492989 +641000 ekin = 2.47978319917432 | erot = 3.55852054823509 | epot = -22.3492008411224 | etot = -16.310897093713 +642000 ekin = 3.38960132344713 | erot = 2.18185754829543 | epot = -22.2381539280913 | etot = -16.6666950563487 +643000 ekin = 2.84882938996105 | erot = 2.41327361032682 | epot = -22.1919035544934 | etot = -16.9298005542056 +644000 ekin = 2.97883864641817 | erot = 1.93798086343986 | epot = -22.1756635530162 | etot = -17.2588440431582 +645000 ekin = 4.12551460905463 | erot = 1.89960199669213 | epot = -22.1698840200029 | etot = -16.1447674142562 +646000 ekin = 2.52696700152244 | erot = 2.00637752228798 | epot = -22.1094379456324 | etot = -17.576093421822 +647000 ekin = 2.55510613012742 | erot = 2.20923063557538 | epot = -22.15306269638 | etot = -17.3887259306772 +648000 ekin = 3.02954161965434 | erot = 2.11327379217002 | epot = -22.1567476137635 | etot = -17.0139322019391 +649000 ekin = 2.58451162799693 | erot = 3.20634164199495 | epot = -22.1331170602233 | etot = -16.3422637902314 +650000 ekin = 3.77201429520633 | erot = 2.43067850654692 | epot = -22.0829669606205 | etot = -15.8802741588673 +651000 ekin = 3.31373950314884 | erot = 2.36225009565165 | epot = -21.9236843158819 | etot = -16.2476947170814 +652000 ekin = 2.49269048046144 | erot = 3.02152130835781 | epot = -21.7248332635395 | etot = -16.2106214747202 +653000 ekin = 2.82562653528407 | erot = 2.5389983180152 | epot = -21.720584398338 | etot = -16.3559595450387 +654000 ekin = 2.35162706281986 | erot = 2.1592221935512 | epot = -21.9212844347389 | etot = -17.4104351783678 +655000 ekin = 2.27465971046838 | erot = 2.12498228082651 | epot = -21.901368818889 | etot = -17.5017268275941 +656000 ekin = 2.33863364839044 | erot = 2.10521355308809 | epot = -21.9220753944062 | etot = -17.4782281929276 +657000 ekin = 2.74434430715418 | erot = 2.19004311145519 | epot = -22.136208072754 | etot = -17.2018206541446 +658000 ekin = 3.04725229200292 | erot = 2.59754076353072 | epot = -22.2930322879088 | etot = -16.6482392323752 +659000 ekin = 2.86433120437707 | erot = 3.42151787717832 | epot = -22.2980196003195 | etot = -16.0121705187641 +660000 ekin = 2.91954234725913 | erot = 1.63326659953276 | epot = -22.3386449739967 | etot = -17.7858360272048 +661000 ekin = 3.21083352573749 | erot = 1.8634965142938 | epot = -22.464255649999 | etot = -17.3899256099677 +662000 ekin = 3.05903745891172 | erot = 2.20029510410105 | epot = -22.5554071532051 | etot = -17.2960745901923 +663000 ekin = 1.91661647748247 | erot = 2.47135637120535 | epot = -22.6199107053331 | etot = -18.2319378566453 +664000 ekin = 1.43090369100425 | erot = 1.36491647540447 | epot = -22.7069611889569 | etot = -19.9111410225482 +665000 ekin = 1.55691746213238 | erot = 2.30942311266534 | epot = -22.7825901033953 | etot = -18.9162495285975 +666000 ekin = 2.44471757511112 | erot = 1.77340988320563 | epot = -22.9221213287866 | etot = -18.7039938704699 +667000 ekin = 2.81231115159421 | erot = 2.33234433996922 | epot = -23.1090557968116 | etot = -17.9644003052482 +668000 ekin = 2.71678052291266 | erot = 3.19300727255308 | epot = -23.1841400059555 | etot = -17.2743522104898 +669000 ekin = 3.42188935289467 | erot = 2.44862028635832 | epot = -23.2319725107707 | etot = -17.3614628715177 +670000 ekin = 2.54095648172786 | erot = 1.9812604087298 | epot = -23.1732308879544 | etot = -18.6510139974967 +671000 ekin = 2.3805663479416 | erot = 2.98378557997481 | epot = -23.1367627748431 | etot = -17.7724108469267 +672000 ekin = 3.02750640268286 | erot = 2.54451073535057 | epot = -23.1209945952621 | etot = -17.5489774572287 +673000 ekin = 3.42534085203218 | erot = 2.36776710166581 | epot = -23.0340816238788 | etot = -17.2409736701808 +674000 ekin = 3.1798335968179 | erot = 2.09974053793233 | epot = -22.9543522982093 | etot = -17.6747781634591 +675000 ekin = 2.35355980125584 | erot = 1.53476738200232 | epot = -22.8483076435154 | etot = -18.9599804602572 +676000 ekin = 2.44776916428191 | erot = 2.24648852028555 | epot = -22.7702475408439 | etot = -18.0759898562764 +677000 ekin = 2.75780413162083 | erot = 1.93135039840676 | epot = -22.8504049108609 | etot = -18.1612503808333 +678000 ekin = 2.86691036183901 | erot = 1.65298998733351 | epot = -22.8624995890271 | etot = -18.3425992398546 +679000 ekin = 2.3422515492929 | erot = 2.69060711211823 | epot = -22.9306443341676 | etot = -17.8977856727565 +680000 ekin = 2.47029457301042 | erot = 2.90804485320413 | epot = -22.9871466954175 | etot = -17.6088072692029 +681000 ekin = 1.90527495083164 | erot = 2.57752516482763 | epot = -22.9202555721454 | etot = -18.4374554564861 +682000 ekin = 2.11691016409813 | erot = 2.69948323324142 | epot = -22.8360698295072 | etot = -18.0196764321677 +683000 ekin = 2.36499416502711 | erot = 2.12378773338609 | epot = -22.7222509077472 | etot = -18.233469009334 +684000 ekin = 2.87417187528689 | erot = 2.65554383853006 | epot = -22.652968937805 | etot = -17.1232532239881 +685000 ekin = 3.04542408260429 | erot = 2.17388790678976 | epot = -22.6211255864198 | etot = -17.4018135970258 +686000 ekin = 2.4572232047866 | erot = 2.42733555780261 | epot = -22.5527218647546 | etot = -17.6681631021654 +687000 ekin = 2.74674649482159 | erot = 1.80406297330729 | epot = -22.4878814460607 | etot = -17.9370719779318 +688000 ekin = 1.79261906898015 | erot = 2.04571284009142 | epot = -22.4053085173396 | etot = -18.566976608268 +689000 ekin = 2.87728983191097 | erot = 1.89493579527769 | epot = -22.4572844245428 | etot = -17.6850587973542 +690000 ekin = 2.12417515140944 | erot = 2.42424686393433 | epot = -22.5714890244145 | etot = -18.0230670090707 +691000 ekin = 2.15969911943639 | erot = 2.52979832764676 | epot = -22.5876082022333 | etot = -17.8981107551501 +692000 ekin = 2.88674525045811 | erot = 2.651929872236 | epot = -22.4776759351877 | etot = -16.9390008124936 +693000 ekin = 2.3092809474595 | erot = 2.51902774155063 | epot = -22.3434837669245 | etot = -17.5151750779144 +694000 ekin = 2.90071779504629 | erot = 2.34205397880616 | epot = -22.2602593853742 | etot = -17.0174876115217 +695000 ekin = 2.95797030089466 | erot = 2.23892898139626 | epot = -22.3013052624001 | etot = -17.1044059801092 +696000 ekin = 2.65789992313128 | erot = 2.33957912785853 | epot = -22.3428209998027 | etot = -17.3453419488129 +697000 ekin = 1.89103531712653 | erot = 1.78294584711428 | epot = -22.3504400882104 | etot = -18.6764589239696 +698000 ekin = 2.22798162215976 | erot = 2.82524697464217 | epot = -22.3736356240205 | etot = -17.3204070272186 +699000 ekin = 2.35365478600885 | erot = 2.0687167283237 | epot = -22.3018254917899 | etot = -17.8794539774573 +700000 ekin = 2.58198996587039 | erot = 2.33085240245665 | epot = -22.2602257590337 | etot = -17.3473833907067 +701000 ekin = 2.99678089142865 | erot = 1.89950599572306 | epot = -22.3219835402767 | etot = -17.425696653125 +702000 ekin = 2.67515901971843 | erot = 2.64727221788161 | epot = -22.3592261887725 | etot = -17.0367949511725 +703000 ekin = 2.02349561650625 | erot = 2.03753398299055 | epot = -22.4335933513225 | etot = -18.3725637518257 +704000 ekin = 1.59653691808601 | erot = 1.63621743826809 | epot = -22.4663049532561 | etot = -19.233550596902 +705000 ekin = 2.34017756427041 | erot = 1.91003662789066 | epot = -22.5429518289027 | etot = -18.2927376367416 +706000 ekin = 2.47923684970646 | erot = 3.2700255708033 | epot = -22.5105468727032 | etot = -16.7612844521934 +707000 ekin = 2.38606338090128 | erot = 2.41702366807843 | epot = -22.6028317136512 | etot = -17.7997446646715 +708000 ekin = 1.68126488203551 | erot = 2.34005210871502 | epot = -22.7455626577094 | etot = -18.7242456669589 +709000 ekin = 1.80997013861619 | erot = 2.57925481113812 | epot = -23.0628207828654 | etot = -18.6735958331111 +710000 ekin = 2.07663470081894 | erot = 1.83621025520769 | epot = -23.1969975442429 | etot = -19.2841525882163 +711000 ekin = 1.95348523042278 | erot = 2.41454584124981 | epot = -23.2350510297748 | etot = -18.8670199581022 +712000 ekin = 2.1336102176431 | erot = 1.78657393325109 | epot = -23.2637922718023 | etot = -19.3436081209081 +713000 ekin = 2.90681618138139 | erot = 1.55095647140783 | epot = -23.1828218540472 | etot = -18.725049201258 +714000 ekin = 2.06612414721503 | erot = 1.86613874365067 | epot = -23.2231257100263 | etot = -19.2908628191606 +715000 ekin = 2.52896020774463 | erot = 1.94259727228635 | epot = -23.1650750564771 | etot = -18.6935175764461 +716000 ekin = 3.03493559712718 | erot = 2.21063194998576 | epot = -23.220942309801 | etot = -17.975374762688 +717000 ekin = 3.0796637775291 | erot = 2.47088132553581 | epot = -23.3632103988425 | etot = -17.8126652957776 +718000 ekin = 3.49698025039097 | erot = 2.2716592270022 | epot = -23.4191136876981 | etot = -17.6504742103049 +719000 ekin = 4.06136594689253 | erot = 3.10418551930051 | epot = -23.4063666180316 | etot = -16.2408151518386 +720000 ekin = 2.49833724515039 | erot = 1.90909716223089 | epot = -23.2614962660793 | etot = -18.854061858698 +721000 ekin = 2.57942252693403 | erot = 1.98570182653287 | epot = -23.1432472967431 | etot = -18.5781229432762 +722000 ekin = 2.01088679016935 | erot = 2.27470118196201 | epot = -23.1033008622402 | etot = -18.8177128901089 +723000 ekin = 2.44107678295511 | erot = 2.07629727323011 | epot = -23.182141318077 | etot = -18.6647672618918 +724000 ekin = 1.90803238982749 | erot = 1.93595857250405 | epot = -23.2369669247167 | etot = -19.3929759623851 +725000 ekin = 2.19380758227312 | erot = 2.80513053743865 | epot = -23.2881919599432 | etot = -18.2892538402315 +726000 ekin = 2.27661543234077 | erot = 2.54381748597239 | epot = -23.3349497821497 | etot = -18.5145168638365 +727000 ekin = 1.72229690120046 | erot = 2.6256783446951 | epot = -23.3699085142538 | etot = -19.0219332683583 +728000 ekin = 2.25091852567842 | erot = 3.59487379729856 | epot = -23.4350255191465 | etot = -17.5892331961695 +729000 ekin = 2.68838496984081 | erot = 1.72110395862725 | epot = -23.4780978913558 | etot = -19.0686089628877 +730000 ekin = 2.53299506461663 | erot = 2.76668907196319 | epot = -23.4895234062855 | etot = -18.1898392697057 +731000 ekin = 2.6760609217159 | erot = 2.04582604734292 | epot = -23.5238636820392 | etot = -18.8019767129804 +732000 ekin = 2.77846316806001 | erot = 1.88433334184077 | epot = -23.5770897435819 | etot = -18.9142932336812 +733000 ekin = 2.18892933871209 | erot = 2.6346843690662 | epot = -23.6104212257528 | etot = -18.7868075179745 +734000 ekin = 1.69459813153559 | erot = 2.30332709760983 | epot = -23.5932285157933 | etot = -19.5953032866479 +735000 ekin = 2.17738229724133 | erot = 2.71615420236581 | epot = -23.5325385675669 | etot = -18.6390020679598 +736000 ekin = 2.29368650601869 | erot = 1.17411705869823 | epot = -23.5029023896105 | etot = -20.0350988248936 +737000 ekin = 2.20822665790328 | erot = 3.11529898775426 | epot = -23.4546507116664 | etot = -18.1311250660089 +738000 ekin = 1.72299649032066 | erot = 2.28748751322147 | epot = -23.3303512731973 | etot = -19.3198672696552 +739000 ekin = 1.39485421458765 | erot = 2.1749073819018 | epot = -23.2849045067521 | etot = -19.7151429102627 +740000 ekin = 1.90421462896905 | erot = 2.27824600991221 | epot = -23.2508192404176 | etot = -19.0683586015364 +741000 ekin = 2.02016004868753 | erot = 2.72072555133488 | epot = -23.1869993966325 | etot = -18.4461137966101 +742000 ekin = 1.97476522388772 | erot = 1.87542520854124 | epot = -23.0922795240436 | etot = -19.2420890916146 +743000 ekin = 1.96482892297271 | erot = 2.7698229839544 | epot = -22.9312319116298 | etot = -18.1965800047027 +744000 ekin = 2.04907219390093 | erot = 2.34374807852806 | epot = -22.8504155274904 | etot = -18.4575952550614 +745000 ekin = 1.66770541517404 | erot = 1.87268797271618 | epot = -22.7970674500482 | etot = -19.256674062158 +746000 ekin = 2.11646191189726 | erot = 2.03543326686021 | epot = -22.7779244301375 | etot = -18.6260292513801 +747000 ekin = 3.07958266175499 | erot = 1.66913380114814 | epot = -22.8031371397658 | etot = -18.0544206768627 +748000 ekin = 3.03808653180953 | erot = 1.85632270757018 | epot = -22.842986346491 | etot = -17.9485771071113 +749000 ekin = 2.53758140749286 | erot = 2.01198418352658 | epot = -22.8596787422339 | etot = -18.3101131512145 +750000 ekin = 2.77211189937696 | erot = 2.32629771282836 | epot = -22.9522411003111 | etot = -17.8538314881058 +751000 ekin = 2.52041553848886 | erot = 2.34908561849257 | epot = -23.012198741928 | etot = -18.1426975849466 +752000 ekin = 2.46415827942669 | erot = 1.68869996421912 | epot = -22.9896556476389 | etot = -18.8367974039931 +753000 ekin = 2.47374307089788 | erot = 1.55777194971628 | epot = -23.1131588644731 | etot = -19.081643843859 +754000 ekin = 2.52796878003787 | erot = 2.29498052924916 | epot = -23.2400216607328 | etot = -18.4170723514458 +755000 ekin = 1.52934821736739 | erot = 2.21323453725358 | epot = -23.2617539322798 | etot = -19.5191711776588 +756000 ekin = 2.10421856984007 | erot = 2.40302151559052 | epot = -23.1682224257729 | etot = -18.6609823403423 +757000 ekin = 2.92556811452857 | erot = 2.06915289798223 | epot = -23.1499528985793 | etot = -18.1552318860685 +758000 ekin = 2.37294922982789 | erot = 2.5136802398028 | epot = -23.0492487158129 | etot = -18.1626192461822 +759000 ekin = 2.60143135392931 | erot = 2.3965867167667 | epot = -22.9022185044006 | etot = -17.9042004337045 +760000 ekin = 3.23086795451839 | erot = 2.77070394347185 | epot = -22.8086083978769 | etot = -16.8070364998867 +761000 ekin = 3.41474520443683 | erot = 1.70182284622131 | epot = -22.7401488061481 | etot = -17.62358075549 +762000 ekin = 3.40874138334159 | erot = 2.5214687610176 | epot = -22.5273378250467 | etot = -16.5971276806875 +763000 ekin = 2.64282337808311 | erot = 1.82465845176878 | epot = -22.3886968592841 | etot = -17.9212150294322 +764000 ekin = 2.38098374928432 | erot = 2.71455514893631 | epot = -22.2306429954919 | etot = -17.1351040972713 +765000 ekin = 2.24220112607173 | erot = 1.94828018292253 | epot = -22.1222898533813 | etot = -17.931808544387 +766000 ekin = 2.50647054308507 | erot = 1.96127686565097 | epot = -21.9854922894721 | etot = -17.5177448807361 +767000 ekin = 2.34036216095461 | erot = 2.64592662901366 | epot = -21.9049052626546 | etot = -16.9186164726863 +768000 ekin = 1.86756150924074 | erot = 2.06140692143859 | epot = -21.8871911578369 | etot = -17.9582227271576 +769000 ekin = 3.0359885140629 | erot = 2.66441888317467 | epot = -21.8245365321496 | etot = -16.124129134912 +770000 ekin = 2.42572833720737 | erot = 1.97830348673474 | epot = -21.8109221594649 | etot = -17.4068903355227 +771000 ekin = 2.20057185883112 | erot = 2.53258595631101 | epot = -21.734014677427 | etot = -17.0008568622849 +772000 ekin = 2.75017737220644 | erot = 1.98404504724256 | epot = -21.81636663385 | etot = -17.082144214401 +773000 ekin = 2.14723700449497 | erot = 2.4151160924984 | epot = -21.9575475647945 | etot = -17.3951944678011 +774000 ekin = 2.20540233527262 | erot = 1.98379632188094 | epot = -22.0437158124788 | etot = -17.8545171553253 +775000 ekin = 2.53159855409247 | erot = 2.82258836068 | epot = -22.2468791717252 | etot = -16.8926922569528 +776000 ekin = 3.15990337350763 | erot = 2.46223603653204 | epot = -22.4204095516686 | etot = -16.7982701416289 +777000 ekin = 1.91544508000443 | erot = 1.75409994742756 | epot = -22.4517072920931 | etot = -18.7821622646612 +778000 ekin = 2.94664557229421 | erot = 2.31806053358263 | epot = -22.4632053661323 | etot = -17.1984992602554 +779000 ekin = 3.10966911142499 | erot = 2.04445735728845 | epot = -22.4851293821807 | etot = -17.3310029134672 +780000 ekin = 2.85217648357475 | erot = 3.13312150331092 | epot = -22.4501336819041 | etot = -16.4648356950184 +781000 ekin = 2.36735214903647 | erot = 3.56398811585504 | epot = -22.4171223027496 | etot = -16.4857820378581 +782000 ekin = 2.32799229473909 | erot = 2.86342068433246 | epot = -22.3437898412805 | etot = -17.1523768622089 +783000 ekin = 1.86441476378237 | erot = 3.05235927245358 | epot = -22.2079503227603 | etot = -17.2911762865243 +784000 ekin = 2.05475171167698 | erot = 2.29789662368463 | epot = -22.1006582038569 | etot = -17.7480098684953 +785000 ekin = 2.03881379634772 | erot = 2.15051381788682 | epot = -22.005618673928 | etot = -17.8162910596935 +786000 ekin = 2.37521569747453 | erot = 2.3215726256904 | epot = -21.9728072887761 | etot = -17.2760189656112 +787000 ekin = 2.76687650937794 | erot = 2.23624710557919 | epot = -21.8969738615634 | etot = -16.8938502466062 +788000 ekin = 2.13321139238913 | erot = 2.25164618737296 | epot = -21.8604412147426 | etot = -17.4755836349805 +789000 ekin = 1.98219933423288 | erot = 1.98059715582116 | epot = -21.8441893392272 | etot = -17.8813928491731 +790000 ekin = 1.67847666786903 | erot = 1.42561139395642 | epot = -21.941381415519 | etot = -18.8372933536936 +791000 ekin = 2.12688741327067 | erot = 2.53203269325841 | epot = -22.0865399118969 | etot = -17.4276198053679 +792000 ekin = 1.72796321880606 | erot = 2.2244832123241 | epot = -22.1855187635199 | etot = -18.2330723323897 +793000 ekin = 3.18410749492954 | erot = 1.94059536299771 | epot = -22.376174949317 | etot = -17.2514720913897 +794000 ekin = 2.49072782508363 | erot = 3.01187609729573 | epot = -22.4316780454308 | etot = -16.9290741230515 +795000 ekin = 2.89848925116022 | erot = 3.07660091365902 | epot = -22.516587410981 | etot = -16.5414972461618 +796000 ekin = 2.32849309170709 | erot = 1.6270978552186 | epot = -22.5662306303253 | etot = -18.6106396833996 +797000 ekin = 2.20767832793875 | erot = 3.65977564474856 | epot = -22.5353770098516 | etot = -16.6679230371643 +798000 ekin = 2.12139192163862 | erot = 2.94416204631962 | epot = -22.5360308536834 | etot = -17.4704768857252 +799000 ekin = 2.48451269034698 | erot = 2.74154593614504 | epot = -22.494267326257 | etot = -17.2682086997649 +800000 ekin = 2.17522042927318 | erot = 2.96479501864727 | epot = -22.3819091222467 | etot = -17.2418936743262 +801000 ekin = 2.54693512060825 | erot = 2.74965360561443 | epot = -22.3009510878525 | etot = -17.0043623616298 +802000 ekin = 3.02825099239106 | erot = 2.89157545074505 | epot = -22.2025114687808 | etot = -16.2826850256447 +803000 ekin = 2.21045049668896 | erot = 2.51592023666071 | epot = -22.1070021550193 | etot = -17.3806314216696 +804000 ekin = 2.91059686956699 | erot = 1.58302660030682 | epot = -22.0840071528844 | etot = -17.5903836830106 +805000 ekin = 2.67761934757361 | erot = 3.069720635569 | epot = -22.0793582077661 | etot = -16.3320182246235 +806000 ekin = 2.75980762879093 | erot = 2.21769953441322 | epot = -22.0550306032646 | etot = -17.0775234400604 +807000 ekin = 2.11045367551317 | erot = 2.83920073001796 | epot = -22.1075830544478 | etot = -17.1579286489166 +808000 ekin = 1.84392497979905 | erot = 2.29793977175805 | epot = -22.0755335570562 | etot = -17.9336688054991 +809000 ekin = 1.93171637862302 | erot = 1.94017253306181 | epot = -22.066928232689 | etot = -18.1950393210042 +810000 ekin = 1.97775979279028 | erot = 2.64727266267807 | epot = -22.1021133187779 | etot = -17.4770808633095 +811000 ekin = 2.24172070509422 | erot = 1.75504577244544 | epot = -22.10631129566 | etot = -18.1095448181203 +812000 ekin = 2.49050572737176 | erot = 2.33987726148268 | epot = -22.1241871902584 | etot = -17.2938042014039 +813000 ekin = 3.01752815471752 | erot = 2.24002143249121 | epot = -22.116807731716 | etot = -16.8592581445073 +814000 ekin = 2.86042310191006 | erot = 2.24117753130618 | epot = -22.1084772529156 | etot = -17.0068766196994 +815000 ekin = 2.57504250841232 | erot = 2.76211504651086 | epot = -21.9950814575784 | etot = -16.6579239026553 +816000 ekin = 2.19959057655107 | erot = 2.59196925340511 | epot = -22.0843867435381 | etot = -17.2928269135819 +817000 ekin = 1.75064707017923 | erot = 2.66165145686199 | epot = -22.3740333039416 | etot = -17.9617347769004 +818000 ekin = 2.24812511950443 | erot = 2.59024748858361 | epot = -22.5610880116939 | etot = -17.7227154036058 +819000 ekin = 2.12541380503016 | erot = 2.59620266733555 | epot = -22.5607008655742 | etot = -17.8390843932085 +820000 ekin = 1.93417567600985 | erot = 2.29084462576239 | epot = -22.4839831235988 | etot = -18.2589628218266 +821000 ekin = 2.11386397679857 | erot = 2.38686655216469 | epot = -22.4763699831312 | etot = -17.9756394541679 +822000 ekin = 2.26135055598867 | erot = 2.12059051821569 | epot = -22.3710179425218 | etot = -17.9890768683174 +823000 ekin = 2.31556864207286 | erot = 2.6035211830053 | epot = -22.4989638717259 | etot = -17.5798740466477 +824000 ekin = 1.73693100722561 | erot = 1.5184813450247 | epot = -22.6200824712308 | etot = -19.3646701189804 +825000 ekin = 1.63610511008412 | erot = 1.97729484626479 | epot = -22.6198519859023 | etot = -19.0064520295534 +826000 ekin = 2.00840924391468 | erot = 2.17848588495273 | epot = -22.5466792805529 | etot = -18.3597841516855 +827000 ekin = 2.18458017496693 | erot = 2.44710855022062 | epot = -22.4005998352674 | etot = -17.7689111100799 +828000 ekin = 1.91041039942926 | erot = 2.73448484092911 | epot = -22.3948766951947 | etot = -17.7499814548364 +829000 ekin = 2.07229941615034 | erot = 2.97135025315954 | epot = -22.434811171522 | etot = -17.3911615022121 +830000 ekin = 1.99297455547369 | erot = 2.1576588802149 | epot = -22.4844092218597 | etot = -18.3337757861711 +831000 ekin = 2.33243999410257 | erot = 2.3763340012213 | epot = -22.5757447430944 | etot = -17.8669707477706 +832000 ekin = 2.02856837401183 | erot = 1.94730405553331 | epot = -22.6670646845116 | etot = -18.6911922549664 +833000 ekin = 2.28622313757813 | erot = 2.15106977742247 | epot = -22.7567197431772 | etot = -18.3194268281767 +834000 ekin = 2.1210378005443 | erot = 1.51167848496405 | epot = -22.7736040844494 | etot = -19.140887798941 +835000 ekin = 2.88530231894867 | erot = 2.74026724638582 | epot = -22.8585460390106 | etot = -17.2329764736761 +836000 ekin = 3.3206881354596 | erot = 2.42232340907521 | epot = -22.8959173733727 | etot = -17.1529058288379 +837000 ekin = 2.74147966492743 | erot = 2.32128866347136 | epot = -22.890688089557 | etot = -17.8279197611582 +838000 ekin = 3.13304582679089 | erot = 3.19831100603569 | epot = -22.9167021580119 | etot = -16.5853453251853 +839000 ekin = 2.73524310738819 | erot = 2.61098784970539 | epot = -22.8499775738039 | etot = -17.5037466167103 +840000 ekin = 2.9714125620732 | erot = 1.43156525093809 | epot = -22.7764096370098 | etot = -18.3734318239986 +841000 ekin = 2.95720011963303 | erot = 2.67281496410328 | epot = -22.74090696109 | etot = -17.1108918773537 +842000 ekin = 2.17222072547984 | erot = 2.30477888514471 | epot = -22.7382739265758 | etot = -18.2612743159512 +843000 ekin = 2.83293093637601 | erot = 2.04166092897363 | epot = -22.7426999769084 | etot = -17.8681081115587 +844000 ekin = 2.95939838423659 | erot = 1.50200392453934 | epot = -22.7837663105733 | etot = -18.3223640017974 +845000 ekin = 3.16075268425023 | erot = 2.28217181916471 | epot = -22.7914034530237 | etot = -17.3484789496088 +846000 ekin = 3.33989324329164 | erot = 2.53602590130801 | epot = -22.7943672716087 | etot = -16.918448127009 +847000 ekin = 2.14144439713513 | erot = 2.75036646754355 | epot = -22.7256188129676 | etot = -17.8338079482889 +848000 ekin = 2.4890850279473 | erot = 2.8187435102158 | epot = -22.5834530760368 | etot = -17.2756245378737 +849000 ekin = 1.98022709854769 | erot = 2.56921409657545 | epot = -22.4587362353358 | etot = -17.9092950402127 +850000 ekin = 2.04755793529054 | erot = 1.80627828287466 | epot = -22.4428719719836 | etot = -18.5890357538184 +851000 ekin = 2.09705201250659 | erot = 1.85768714478959 | epot = -22.4344321769461 | etot = -18.4796930196499 +852000 ekin = 1.70813063193921 | erot = 1.42387240689476 | epot = -22.3764716053444 | etot = -19.2444685665104 +853000 ekin = 2.00143066511545 | erot = 3.04689486443609 | epot = -22.4103416022683 | etot = -17.3620160727168 +854000 ekin = 3.02152778379787 | erot = 2.22991487666191 | epot = -22.4965524184488 | etot = -17.245109757989 +855000 ekin = 2.19608144065262 | erot = 2.83673950685791 | epot = -22.5084193524114 | etot = -17.4755984049009 +856000 ekin = 2.44947147813647 | erot = 1.52884725004682 | epot = -22.4898702614234 | etot = -18.5115515332401 +857000 ekin = 2.53343898625603 | erot = 2.80401080702751 | epot = -22.3987166021506 | etot = -17.0612668088671 +858000 ekin = 2.20262532647404 | erot = 2.8247792069788 | epot = -22.32281615969 | etot = -17.2954116262372 +859000 ekin = 2.30654937158539 | erot = 2.3142791907112 | epot = -22.299521643743 | etot = -17.6786930814465 +860000 ekin = 1.99694898863895 | erot = 1.95028208283263 | epot = -22.3157281013929 | etot = -18.3684970299213 +861000 ekin = 2.69685720778408 | erot = 2.24433692481965 | epot = -22.308684325649 | etot = -17.3674901930452 +862000 ekin = 2.86020772842225 | erot = 2.41684858841926 | epot = -22.2875015844601 | etot = -17.0104452676185 +863000 ekin = 2.60869027955544 | erot = 3.3557429503542 | epot = -22.2313715051009 | etot = -16.2669382751913 +864000 ekin = 2.90975887606274 | erot = 2.2974711132053 | epot = -22.1986440077119 | etot = -16.9914140184438 +865000 ekin = 1.92891179669311 | erot = 2.15731612388581 | epot = -22.0985432850411 | etot = -18.0123153644622 +866000 ekin = 1.96989214479485 | erot = 1.64765168847281 | epot = -21.9980789481616 | etot = -18.380535114894 +867000 ekin = 1.75216909752833 | erot = 3.37220321936945 | epot = -21.9061232860984 | etot = -16.7817509692006 +868000 ekin = 1.82818520973491 | erot = 2.7944755326823 | epot = -21.9402402920261 | etot = -17.3175795496089 +869000 ekin = 2.38093069905802 | erot = 2.38587933771677 | epot = -22.0330352056336 | etot = -17.2662251688588 +870000 ekin = 1.91335987165478 | erot = 3.22058308836822 | epot = -22.0373177401659 | etot = -16.9033747801429 +871000 ekin = 3.11763256544808 | erot = 2.95338164044026 | epot = -21.9586151724215 | etot = -15.8876009665332 +872000 ekin = 2.97998053337799 | erot = 1.38590039691319 | epot = -21.8388889958107 | etot = -17.4730080655196 +873000 ekin = 2.75061349369619 | erot = 2.24383438401082 | epot = -21.7622218517437 | etot = -16.7677739740367 +874000 ekin = 2.42548927431534 | erot = 2.11161436912391 | epot = -21.6727594489541 | etot = -17.1356558055149 +875000 ekin = 2.99029100585666 | erot = 2.74121308538956 | epot = -21.668258099805 | etot = -15.9367540085588 +876000 ekin = 2.13274848736646 | erot = 2.23319212644067 | epot = -21.6688484321843 | etot = -17.3029078183771 +877000 ekin = 1.83070881561166 | erot = 1.60104159742216 | epot = -21.6264522455532 | etot = -18.1947018325194 +878000 ekin = 2.01997766473212 | erot = 2.72068834038241 | epot = -21.6321722158884 | etot = -16.8915062107738 +879000 ekin = 1.43444304741827 | erot = 2.17422518419202 | epot = -21.5502499158235 | etot = -17.9415816842133 +880000 ekin = 2.09181756708376 | erot = 2.57774127759727 | epot = -21.4848386835567 | etot = -16.8152798388756 +881000 ekin = 1.54082374125037 | erot = 1.98591349326851 | epot = -21.5198561888166 | etot = -17.9931189542977 +882000 ekin = 2.20620241649865 | erot = 2.64810056429068 | epot = -21.6150536961203 | etot = -16.760750715331 +883000 ekin = 2.22399673754477 | erot = 2.23146179436218 | epot = -21.6815278641887 | etot = -17.2260693322817 +884000 ekin = 2.78668830976032 | erot = 2.10129457858281 | epot = -21.7273526514588 | etot = -16.8393697631157 +885000 ekin = 1.92363533860365 | erot = 1.77572806384608 | epot = -21.7697843629897 | etot = -18.07042096054 +886000 ekin = 1.99837400493853 | erot = 3.11594950867252 | epot = -21.7880717591464 | etot = -16.6737482455354 +887000 ekin = 1.98879357041702 | erot = 2.81587324889294 | epot = -21.7924289081933 | etot = -16.9877620888833 +888000 ekin = 1.92038081253069 | erot = 2.32529355289366 | epot = -21.8608148998544 | etot = -17.61514053443 +889000 ekin = 1.88062951921479 | erot = 2.46119685782947 | epot = -21.9507114977877 | etot = -17.6088851207434 +890000 ekin = 1.86004220539177 | erot = 2.25705599329311 | epot = -22.0524916675628 | etot = -17.935393468878 +891000 ekin = 2.60383186011201 | erot = 2.35330732153708 | epot = -22.1901610904928 | etot = -17.2330219088437 +892000 ekin = 2.68681495848524 | erot = 2.69191866418566 | epot = -22.2914319616012 | etot = -16.9126983389303 +893000 ekin = 2.1736025604619 | erot = 2.9855340631332 | epot = -22.2913989289332 | etot = -17.1322623053381 +894000 ekin = 2.52599407841049 | erot = 2.45860683847711 | epot = -22.2814390199637 | etot = -17.2968381030761 +895000 ekin = 2.51960337440812 | erot = 2.45850851261114 | epot = -22.3091317035431 | etot = -17.3310198165238 +896000 ekin = 1.83967907235416 | erot = 2.78765565400226 | epot = -22.2817324681859 | etot = -17.6543977418295 +897000 ekin = 2.36174473729441 | erot = 2.02088352475316 | epot = -22.224489906849 | etot = -17.8418616448014 +898000 ekin = 2.11473348088257 | erot = 1.90142069141409 | epot = -22.1399662163227 | etot = -18.123812044026 +899000 ekin = 2.62624378038804 | erot = 2.33607099930376 | epot = -22.0408432520367 | etot = -17.0785284723449 +900000 ekin = 2.11340838535732 | erot = 2.28923228114128 | epot = -22.0429025506397 | etot = -17.6402618841411 +901000 ekin = 1.91566215184365 | erot = 1.81440527703791 | epot = -22.0776473770081 | etot = -18.3475799481266 +902000 ekin = 2.56900020102358 | erot = 2.49857156191872 | epot = -22.0064871081721 | etot = -16.9389153452298 +903000 ekin = 1.85775254721542 | erot = 2.1749013676366 | epot = -21.9440711401438 | etot = -17.9114172252918 +904000 ekin = 1.86494867419599 | erot = 2.32873664886262 | epot = -21.8931245107356 | etot = -17.699439187677 +905000 ekin = 2.31980147940844 | erot = 2.14361807880238 | epot = -21.8243901028494 | etot = -17.3609705446386 +906000 ekin = 2.49848643102806 | erot = 2.24843917975751 | epot = -21.8343535689989 | etot = -17.0874279582134 +907000 ekin = 4.2050438363463 | erot = 2.50213014445972 | epot = -21.9270462870553 | etot = -15.2198723062493 +908000 ekin = 3.27389112705028 | erot = 2.1139773414904 | epot = -22.0852225119256 | etot = -16.697354043385 +909000 ekin = 2.63126952270321 | erot = 1.92588883864824 | epot = -22.2068298128194 | etot = -17.6496714514679 +910000 ekin = 2.59246919961188 | erot = 2.91531362022026 | epot = -22.3084480522696 | etot = -16.8006652324374 +911000 ekin = 2.58543295146612 | erot = 4.35272230096969 | epot = -22.3704507138015 | etot = -15.4322954613657 +912000 ekin = 3.05790216539308 | erot = 3.70627231984866 | epot = -22.3924902932765 | etot = -15.6283158080348 +913000 ekin = 2.8218125632957 | erot = 2.17270533888476 | epot = -22.3593081791921 | etot = -17.3647902770116 +914000 ekin = 2.15501507966989 | erot = 1.21668054480496 | epot = -22.2678655505214 | etot = -18.8961699260465 +915000 ekin = 1.59606056510822 | erot = 2.96269780066395 | epot = -22.1741171670757 | etot = -17.6153588013035 +916000 ekin = 2.59112654939107 | erot = 3.74925924318435 | epot = -22.2377409731947 | etot = -15.8973551806193 +917000 ekin = 3.0493203689855 | erot = 2.87183972423686 | epot = -22.2632355232676 | etot = -16.3420754300453 +918000 ekin = 2.92189281092746 | erot = 2.63335972566601 | epot = -22.258652580422 | etot = -16.7034000438285 +919000 ekin = 3.21078719192946 | erot = 2.75946068538008 | epot = -22.2355180140143 | etot = -16.2652701367047 +920000 ekin = 2.28586788874951 | erot = 2.37332627126475 | epot = -22.2034083137746 | etot = -17.5442141537604 +921000 ekin = 2.38962080413001 | erot = 2.43664225646834 | epot = -22.185112667546 | etot = -17.3588496069477 +922000 ekin = 2.30442218252457 | erot = 2.41447890834928 | epot = -22.1365633702844 | etot = -17.4176622794105 +923000 ekin = 2.49327560684184 | erot = 2.66692243519056 | epot = -22.1215324922228 | etot = -16.9613344501904 +924000 ekin = 1.53749943917136 | erot = 2.96826475564971 | epot = -22.089501289138 | etot = -17.5837370943169 +925000 ekin = 1.85839296627404 | erot = 1.9630089146505 | epot = -22.0261958798282 | etot = -18.2047939989037 +926000 ekin = 1.36443105914384 | erot = 2.1171794932878 | epot = -22.0105979668103 | etot = -18.5289874143787 +927000 ekin = 2.55078266090621 | erot = 2.08770331246949 | epot = -22.0297469966776 | etot = -17.3912610233019 +928000 ekin = 2.08687332975665 | erot = 2.73936175158276 | epot = -22.0655836352027 | etot = -17.2393485538632 +929000 ekin = 1.85843511626749 | erot = 1.85229477009255 | epot = -22.1619339279447 | etot = -18.4512040415846 +930000 ekin = 1.98312827530234 | erot = 2.11072782324153 | epot = -22.148404885232 | etot = -18.0545487866881 +931000 ekin = 2.44404037283661 | erot = 1.87098036863263 | epot = -22.045526835582 | etot = -17.7305060941127 +932000 ekin = 2.74511224055608 | erot = 2.34428828961869 | epot = -22.0610647907213 | etot = -16.9716642605465 +933000 ekin = 3.03612209957546 | erot = 2.51767378960712 | epot = -21.9625270494876 | etot = -16.408731160305 +934000 ekin = 2.94656694542126 | erot = 2.48807264081831 | epot = -21.861447502856 | etot = -16.4268079166164 +935000 ekin = 2.79277367387165 | erot = 2.14683969082916 | epot = -21.8273290607191 | etot = -16.8877156960183 +936000 ekin = 2.97180432771798 | erot = 2.07585566252292 | epot = -21.8285478379897 | etot = -16.7808878477488 +937000 ekin = 3.04681426679838 | erot = 2.34693750557886 | epot = -21.7540345943249 | etot = -16.3602828219476 +938000 ekin = 2.98753455096208 | erot = 2.36094629864927 | epot = -21.669921719463 | etot = -16.3214408698516 +939000 ekin = 2.5815116272011 | erot = 2.28540517977038 | epot = -21.6416685543635 | etot = -16.774751747392 +940000 ekin = 2.64452600431539 | erot = 2.76444843839484 | epot = -21.5519696309499 | etot = -16.1429951882397 +941000 ekin = 2.27120802986608 | erot = 2.60471729926444 | epot = -21.4614510918559 | etot = -16.5855257627254 +942000 ekin = 1.87372160611096 | erot = 2.80847310756688 | epot = -21.3628386356793 | etot = -16.6806439220015 +943000 ekin = 2.47141066321096 | erot = 2.33779379941891 | epot = -21.363618035927 | etot = -16.5544135732972 +944000 ekin = 2.13394139147127 | erot = 1.92151741713676 | epot = -21.3251241131195 | etot = -17.2696653045115 +945000 ekin = 2.55903591944463 | erot = 2.20641057626278 | epot = -21.3689027899513 | etot = -16.6034562942439 +946000 ekin = 2.36057887627665 | erot = 2.87562563403205 | epot = -21.3642844166796 | etot = -16.1280799063709 +947000 ekin = 2.06640868745843 | erot = 1.87129277041451 | epot = -21.361667299016 | etot = -17.423965841143 +948000 ekin = 1.84829667860633 | erot = 1.37748341041347 | epot = -21.4043264064643 | etot = -18.1785463174445 +949000 ekin = 1.76269317475673 | erot = 2.31704682699621 | epot = -21.4241969105702 | etot = -17.3444569088173 +950000 ekin = 1.71597192365278 | erot = 2.24238818867182 | epot = -21.4137382130783 | etot = -17.4553781007537 +951000 ekin = 1.97740353609815 | erot = 2.3235775919709 | epot = -21.4747894560116 | etot = -17.1738083279426 +952000 ekin = 2.93972459147619 | erot = 2.7264267649198 | epot = -21.5184934927053 | etot = -15.8523421363093 +953000 ekin = 2.94580120867627 | erot = 2.3885651029181 | epot = -21.5142900777068 | etot = -16.1799237661125 +954000 ekin = 3.09124464575104 | erot = 1.98545519388255 | epot = -21.4222393978574 | etot = -16.3455395582238 +955000 ekin = 3.57635828612239 | erot = 2.07344149873787 | epot = -21.305651356955 | etot = -15.6558515720948 +956000 ekin = 2.96200909778686 | erot = 3.68175912378205 | epot = -21.157040218368 | etot = -14.5132719967991 +957000 ekin = 2.9934348145403 | erot = 2.66416955872305 | epot = -20.9768827662772 | etot = -15.3192783930138 +958000 ekin = 2.66519549819093 | erot = 2.94296814880089 | epot = -20.7784507090075 | etot = -15.1702870620156 +959000 ekin = 1.92857560759304 | erot = 2.44736991936641 | epot = -20.7023816787833 | etot = -16.3264361518238 +960000 ekin = 1.49450803358212 | erot = 3.13585226423836 | epot = -20.7120144681538 | etot = -16.0816541703333 +961000 ekin = 1.95028642422207 | erot = 2.08600574936454 | epot = -20.7117469089035 | etot = -16.6754547353169 +962000 ekin = 2.02517481382584 | erot = 1.89936067129151 | epot = -20.7773964294488 | etot = -16.8528609443315 +963000 ekin = 1.81867025887159 | erot = 2.47411932412279 | epot = -20.8447579345839 | etot = -16.5519683515895 +964000 ekin = 2.82276496790393 | erot = 2.43516586616438 | epot = -20.903922975909 | etot = -15.6459921418407 +965000 ekin = 2.55108655192476 | erot = 2.29878304255031 | epot = -20.9718606663833 | etot = -16.1219910719082 +966000 ekin = 2.12011039995763 | erot = 2.28469402857006 | epot = -21.0607245253139 | etot = -16.6559200967862 +967000 ekin = 1.58231560351932 | erot = 3.55759001366773 | epot = -21.1226021191741 | etot = -15.982696501987 +968000 ekin = 1.95012246688271 | erot = 2.37521006238884 | epot = -21.1148898184345 | etot = -16.7895572891629 +969000 ekin = 2.19259023755588 | erot = 2.45911390116742 | epot = -21.0842607955297 | etot = -16.4325566568064 +970000 ekin = 1.87048303167747 | erot = 2.95645393326851 | epot = -21.0144108895372 | etot = -16.1874739245912 +971000 ekin = 1.95012477829126 | erot = 3.07172629604582 | epot = -20.9855553455518 | etot = -15.9637042712147 +972000 ekin = 1.93195517458082 | erot = 2.56231250597297 | epot = -20.9701698825601 | etot = -16.4759022020063 +973000 ekin = 2.21533845309822 | erot = 2.92680845685574 | epot = -20.9736039159605 | etot = -15.8314570060066 +974000 ekin = 2.53783851969245 | erot = 2.68951943774763 | epot = -20.9250705852868 | etot = -15.6977126278467 +975000 ekin = 3.38321286183975 | erot = 2.3388937245268 | epot = -20.8976133286568 | etot = -15.1755067422903 +976000 ekin = 2.84642762041042 | erot = 3.11577005329036 | epot = -20.8920682645474 | etot = -14.9298705908466 +977000 ekin = 2.71729658676912 | erot = 2.5084228279903 | epot = -20.8689607108408 | etot = -15.6432412960814 +978000 ekin = 1.79445054300148 | erot = 2.07364967100101 | epot = -20.8420722556647 | etot = -16.9739720416622 +979000 ekin = 1.87118885565252 | erot = 2.21929236157499 | epot = -20.774871884918 | etot = -16.6843906676905 +980000 ekin = 1.92328692629603 | erot = 1.58075146493092 | epot = -20.7450294842512 | etot = -17.2409910930243 +981000 ekin = 1.54380792071409 | erot = 2.05666691648826 | epot = -20.8055779656275 | etot = -17.2051031284252 +982000 ekin = 1.84105485043124 | erot = 1.96437622792518 | epot = -20.9115808211874 | etot = -17.106149742831 +983000 ekin = 2.72418502177569 | erot = 1.79041563369968 | epot = -20.9354223873698 | etot = -16.4208217318945 +984000 ekin = 3.62593140681741 | erot = 2.63360144654398 | epot = -21.0391820820805 | etot = -14.7796492287191 +985000 ekin = 2.94852683897972 | erot = 2.17122506831154 | epot = -21.2107161619268 | etot = -16.0909642546355 +986000 ekin = 2.8730990470673 | erot = 2.17803097743515 | epot = -21.3376467553807 | etot = -16.2865167308783 +987000 ekin = 3.37014034763591 | erot = 2.51986025997469 | epot = -21.4044213003553 | etot = -15.5144206927447 +988000 ekin = 3.46869513961502 | erot = 3.24290721199116 | epot = -21.4574897009989 | etot = -14.7458873493927 +989000 ekin = 2.84166309499202 | erot = 2.20794524768456 | epot = -21.6064619775396 | etot = -16.556853634863 +990000 ekin = 2.7961621760392 | erot = 1.83962335779988 | epot = -21.6050150594377 | etot = -16.9692295255987 +991000 ekin = 3.12373716765057 | erot = 3.19217793832918 | epot = -21.5124956370547 | etot = -15.196580531075 +992000 ekin = 3.28264042603627 | erot = 2.63437573620237 | epot = -21.3974383725657 | etot = -15.4804222103271 +993000 ekin = 3.03843938464914 | erot = 2.2245111821208 | epot = -21.3215565657891 | etot = -16.0586059990192 +994000 ekin = 3.17415651424377 | erot = 2.79358782634793 | epot = -21.2400795485327 | etot = -15.272335207941 +995000 ekin = 3.20647480868909 | erot = 1.72566862077117 | epot = -21.1373044030639 | etot = -16.2051609736037 +996000 ekin = 3.05112273650758 | erot = 3.18000206414337 | epot = -21.0953933909242 | etot = -14.8642685902733 +997000 ekin = 2.95627130723369 | erot = 3.15916576717626 | epot = -21.0582569249376 | etot = -14.9428198505277 +998000 ekin = 3.0660899917632 | erot = 1.97683196852806 | epot = -20.9835503180559 | etot = -15.9406283577646 +999000 ekin = 2.08921397127967 | erot = 2.76365668450607 | epot = -20.9706997536924 | etot = -16.1178290979066 +1000000 ekin = 2.117712793702 | erot = 2.14107266477967 | epot = -20.9100710796761 | etot = -16.6512856211944 + 1000000 0.094120569 -1.3660232 0.059143724 -1.1745224 -3.0717572e-05 +Loop time of 37.9247 on 1 procs for 1000000 steps with 16 atoms + +Performance: 22782.012 tau/day, 26368.069 timesteps/s +99.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.061 | 27.061 | 27.061 | 0.0 | 71.36 +Bond | 0.98271 | 0.98271 | 0.98271 | 0.0 | 2.59 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.2053 | 0.2053 | 0.2053 | 0.0 | 0.54 +Output | 8e-06 | 8e-06 | 8e-06 | 0.0 | 0.00 +Modify | 9.3814 | 9.3814 | 9.3814 | 0.0 | 24.74 +Other | | 0.2939 | | | 0.77 + +Nlocal: 16.0 ave 16.0 max 16.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.0 ave 0.0 max 0.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 103.0 ave 103.0 max 103.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 103 +Ave neighs/atom = 6.4375 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:37 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.30Jun20.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.30Jun20.duplex2.g++.4 new file mode 100644 index 0000000000..6639b696ed --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.30Jun20.duplex2.g++.4 @@ -0,0 +1,1184 @@ +LAMMPS (30 Jun 2020) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274048 + ghost atom cutoff = 2.6274048 + binsize = 1.3137024, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 2.627404783947349 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -24.419271289937 | etot = -24.419271289937 +Per MPI rank memory allocation (min/avg/max) = 8.028 | 8.085 | 8.143 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 +1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698 +2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481 +3000 ekin = 3.26433550542939 | erot = 2.76107866472087 | epot = -24.2947953202752 | etot = -18.269381150125 +4000 ekin = 1.9203212531997 | erot = 2.133394384253 | epot = -24.234098584123 | etot = -20.1803829466703 +5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963 +6000 ekin = 2.18974627635306 | erot = 1.73271671162436 | epot = -24.1096616118305 | etot = -20.1871986238531 +7000 ekin = 2.65472853187395 | erot = 1.73258720631297 | epot = -24.0561118130561 | etot = -19.6687960748691 +8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058 +9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658 +10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535 +11000 ekin = 2.03264234985168 | erot = 1.68707706801736 | epot = -23.7396221351636 | etot = -20.0199027172945 +12000 ekin = 2.66329111303325 | erot = 2.49804687909781 | epot = -23.7366995564469 | etot = -18.5753615643158 +13000 ekin = 1.89677055811531 | erot = 2.34624821263612 | epot = -23.6591067615901 | etot = -19.4160879908387 +14000 ekin = 1.91279445145792 | erot = 2.13129118502405 | epot = -23.6468743458148 | etot = -19.6027887093328 +15000 ekin = 2.41876331112169 | erot = 2.07362128417238 | epot = -23.5767792498568 | etot = -19.0843946545628 +16000 ekin = 2.76615310647131 | erot = 1.19495009524763 | epot = -23.4862363509196 | etot = -19.5251331492006 +17000 ekin = 2.45632569069911 | erot = 2.37627186077148 | epot = -23.500787861849 | etot = -18.6681903103784 +18000 ekin = 2.18348858414473 | erot = 2.46933014500077 | epot = -23.5223047738331 | etot = -18.8694860446876 +19000 ekin = 2.2074746303434 | erot = 2.45349372324724 | epot = -23.4618353655003 | etot = -18.8008670119096 +20000 ekin = 2.06964129991908 | erot = 1.80832666230414 | epot = -23.4930879797962 | etot = -19.615120017573 +21000 ekin = 2.26572194434983 | erot = 2.76680470094409 | epot = -23.5023070260553 | etot = -18.4697803807614 +22000 ekin = 2.69295306575102 | erot = 1.86984875574017 | epot = -23.4463493063166 | etot = -18.8835474848254 +23000 ekin = 1.99930153068661 | erot = 2.27735339437466 | epot = -23.3493214662276 | etot = -19.0726665411663 +24000 ekin = 2.20679650752062 | erot = 2.98147599881873 | epot = -23.273517698415 | etot = -18.0852451920757 +25000 ekin = 2.28085541692287 | erot = 2.99165466281124 | epot = -23.2072100929465 | etot = -17.9347000132124 +26000 ekin = 1.9530124305314 | erot = 2.81680126246586 | epot = -23.0636678500934 | etot = -18.2938541570962 +27000 ekin = 1.96948983508855 | erot = 2.69266617300682 | epot = -22.9870601707012 | etot = -18.3249041626058 +28000 ekin = 2.02061868464074 | erot = 2.37038530969117 | epot = -22.9383598315964 | etot = -18.5473558372645 +29000 ekin = 2.51387846128098 | erot = 2.0265039132053 | epot = -22.888959880923 | etot = -18.3485775064367 +30000 ekin = 1.95889729807242 | erot = 2.1170713545074 | epot = -22.7896312662562 | etot = -18.7136626136764 +31000 ekin = 1.81775203419098 | erot = 2.326796842935 | epot = -22.7561124537192 | etot = -18.6115635765932 +32000 ekin = 1.87947265787065 | erot = 2.0009346769358 | epot = -22.8533570528062 | etot = -18.9729497179997 +33000 ekin = 1.77435214491107 | erot = 1.82826131933673 | epot = -22.8632647352802 | etot = -19.2606512710324 +34000 ekin = 2.27098719472917 | erot = 3.11275511420439 | epot = -22.9527052663856 | etot = -17.5689629574521 +35000 ekin = 2.88921171289845 | erot = 1.82538384737236 | epot = -23.0316569923336 | etot = -18.3170614320628 +36000 ekin = 2.40471013682393 | erot = 2.59817148723643 | epot = -23.1277697887139 | etot = -18.1248881646536 +37000 ekin = 2.23499312928139 | erot = 1.74662115184433 | epot = -23.1542126827759 | etot = -19.1725984016501 +38000 ekin = 2.13875747252781 | erot = 3.07733571118648 | epot = -23.0916051545794 | etot = -17.8755119708651 +39000 ekin = 2.08901196654187 | erot = 2.81975762995374 | epot = -23.0796147800379 | etot = -18.1708451835423 +40000 ekin = 2.95155149177527 | erot = 2.19459039829335 | epot = -23.141500571363 | etot = -17.9953586812944 +41000 ekin = 2.49235596566196 | erot = 3.45295839915509 | epot = -23.115526015811 | etot = -17.1702116509939 +42000 ekin = 2.58401591894786 | erot = 3.0976076851145 | epot = -23.0181097727229 | etot = -17.3364861686605 +43000 ekin = 2.17593293893362 | erot = 2.65403748718844 | epot = -22.8962504257564 | etot = -18.0662799996343 +44000 ekin = 2.34068034665607 | erot = 3.294882771572 | epot = -22.8143844644656 | etot = -17.1788213462375 +45000 ekin = 1.87200112415306 | erot = 3.49863859200052 | epot = -22.6989374637074 | etot = -17.3282977475538 +46000 ekin = 2.60943921333194 | erot = 2.23170007842725 | epot = -22.5884035122493 | etot = -17.7472642204901 +47000 ekin = 1.89594756436345 | erot = 3.4002587629387 | epot = -22.4938472923117 | etot = -17.1976409650096 +48000 ekin = 2.49339593279701 | erot = 2.5104785556399 | epot = -22.5372062210456 | etot = -17.5333317326087 +49000 ekin = 3.2041407554348 | erot = 2.17669016194865 | epot = -22.5688036423094 | etot = -17.1879727249259 +50000 ekin = 2.93024070185999 | erot = 1.55416219951966 | epot = -22.6087903765995 | etot = -18.1243874752199 +51000 ekin = 2.8585759501124 | erot = 2.69193261792584 | epot = -22.6228353253324 | etot = -17.0723267572942 +52000 ekin = 2.3079418078843 | erot = 1.84260643306147 | epot = -22.6230480697441 | etot = -18.4724998287983 +53000 ekin = 3.1803685919024 | erot = 1.67451273370508 | epot = -22.6834814309773 | etot = -17.8286001053698 +54000 ekin = 2.6151376953128 | erot = 1.96091197875017 | epot = -22.7484551927013 | etot = -18.1724055186384 +55000 ekin = 3.1639577845443 | erot = 2.86286196426802 | epot = -22.7917236196438 | etot = -16.7649038708315 +56000 ekin = 2.52994034294643 | erot = 3.05544364249365 | epot = -22.7651844773103 | etot = -17.1798004918702 +57000 ekin = 2.40889871674401 | erot = 3.4525690879514 | epot = -22.7113139496974 | etot = -16.849846145002 +58000 ekin = 1.9363727739706 | erot = 2.52762778976703 | epot = -22.6468058892224 | etot = -18.1828053254848 +59000 ekin = 2.55505415922972 | erot = 3.52385701835933 | epot = -22.6037443858311 | etot = -16.5248332082421 +60000 ekin = 2.80945252332612 | erot = 2.88606183204889 | epot = -22.5227874119079 | etot = -16.8272730565329 +61000 ekin = 2.69750183117722 | erot = 2.55373633146433 | epot = -22.4306469225965 | etot = -17.1794087599549 +62000 ekin = 2.74494354639602 | erot = 2.23074517653766 | epot = -22.3675792436719 | etot = -17.3918905207383 +63000 ekin = 2.66335513293138 | erot = 2.46159865380861 | epot = -22.3527707145482 | etot = -17.2278169278082 +64000 ekin = 2.12832019835147 | erot = 2.78772793164811 | epot = -22.3048690294469 | etot = -17.3888208994473 +65000 ekin = 1.88429801911228 | erot = 2.70719871478483 | epot = -22.3342736701749 | etot = -17.7427769362778 +66000 ekin = 2.77106091929282 | erot = 1.94126620531915 | epot = -22.338257942783 | etot = -17.625930818171 +67000 ekin = 2.53561386235746 | erot = 2.45901054739082 | epot = -22.3780784743028 | etot = -17.3834540645545 +68000 ekin = 2.9678648663671 | erot = 1.95502711706149 | epot = -22.4420512915713 | etot = -17.5191593081427 +69000 ekin = 2.61501630036274 | erot = 2.2429513448561 | epot = -22.3607835407198 | etot = -17.502815895501 +70000 ekin = 2.41492598760663 | erot = 2.80885610657203 | epot = -22.2905725083407 | etot = -17.066790414162 +71000 ekin = 2.65062529541957 | erot = 2.88868401392431 | epot = -22.2951070257787 | etot = -16.7557977164349 +72000 ekin = 2.93273744051009 | erot = 2.82552508252073 | epot = -22.4016757930526 | etot = -16.6434132700218 +73000 ekin = 2.18922665452238 | erot = 3.03559183860538 | epot = -22.4509770394845 | etot = -17.2261585463568 +74000 ekin = 2.16074843540078 | erot = 2.83668185121384 | epot = -22.4374624006144 | etot = -17.4400321139998 +75000 ekin = 1.52329638473031 | erot = 1.91520672578907 | epot = -22.5623153080324 | etot = -19.123812197513 +76000 ekin = 1.89250964827726 | erot = 2.83358650938892 | epot = -22.6698326202442 | etot = -17.943736462578 +77000 ekin = 2.82066630152179 | erot = 3.19779433197964 | epot = -22.7402096770599 | etot = -16.7217490435584 +78000 ekin = 2.42603824235662 | erot = 2.82319136688957 | epot = -22.7334053911689 | etot = -17.4841757819227 +79000 ekin = 2.1571494738421 | erot = 1.67722302323495 | epot = -22.7616861631187 | etot = -18.9273136660417 +80000 ekin = 2.3760789053548 | erot = 2.58372913427157 | epot = -22.6889139769023 | etot = -17.729105937276 +81000 ekin = 2.73468961033338 | erot = 1.92748741387075 | epot = -22.6388260929897 | etot = -17.9766490687856 +82000 ekin = 1.90565370838817 | erot = 1.71715050303634 | epot = -22.5547415381056 | etot = -18.9319373266811 +83000 ekin = 1.63698443616271 | erot = 1.88092293220519 | epot = -22.4792739412377 | etot = -18.9613665728698 +84000 ekin = 1.65571812906993 | erot = 2.10290321918187 | epot = -22.4031972735297 | etot = -18.6445759252779 +85000 ekin = 2.40863681830855 | erot = 2.04741059095057 | epot = -22.321221903585 | etot = -17.8651744943259 +86000 ekin = 2.50560893716733 | erot = 1.80624308622105 | epot = -22.3789065133115 | etot = -18.0670544899231 +87000 ekin = 2.13576456371582 | erot = 1.97115993651017 | epot = -22.4335511413526 | etot = -18.3266266411266 +88000 ekin = 1.74897318407528 | erot = 2.37233945814529 | epot = -22.4142028246849 | etot = -18.2928901824643 +89000 ekin = 1.85559683216276 | erot = 3.29559734355419 | epot = -22.4519626048678 | etot = -17.3007684291509 +90000 ekin = 2.22181579992018 | erot = 2.33948779846394 | epot = -22.5289826258985 | etot = -17.9676790275144 +91000 ekin = 2.40596540834273 | erot = 3.11545124680293 | epot = -22.4975752624166 | etot = -16.9761586072709 +92000 ekin = 2.6773157744569 | erot = 3.00279439655287 | epot = -22.4834827179575 | etot = -16.8033725469477 +93000 ekin = 3.0427813598525 | erot = 3.03722776158512 | epot = -22.4121259471479 | etot = -16.3321168257103 +94000 ekin = 3.20507830840023 | erot = 1.86440047317737 | epot = -22.5079833350679 | etot = -17.4385045534903 +95000 ekin = 3.4839955648833 | erot = 2.87934575393031 | epot = -22.5675869456428 | etot = -16.2042456268292 +96000 ekin = 2.8873631080951 | erot = 2.38554372248299 | epot = -22.5453635283434 | etot = -17.2724566977653 +97000 ekin = 1.92899149350272 | erot = 2.09886479790579 | epot = -22.5208382020819 | etot = -18.4929819106733 +98000 ekin = 2.21420868967462 | erot = 3.66528252896999 | epot = -22.4426781355708 | etot = -16.5631869169262 +99000 ekin = 1.98238051924192 | erot = 2.77358159119584 | epot = -22.3579409961467 | etot = -17.6019788857089 +100000 ekin = 1.80278462349605 | erot = 2.65457154995031 | epot = -22.2926900475079 | etot = -17.8353338740616 +101000 ekin = 2.14042196591663 | erot = 2.38610603254675 | epot = -22.2789462117326 | etot = -17.7524182132692 +102000 ekin = 1.54923043145398 | erot = 2.30485616158943 | epot = -22.27519637673 | etot = -18.4211097836866 +103000 ekin = 1.66618004359352 | erot = 2.82192794888076 | epot = -22.3284746660305 | etot = -17.8403666735562 +104000 ekin = 1.8840390723585 | erot = 3.37607054348826 | epot = -22.4068162519772 | etot = -17.1467066361304 +105000 ekin = 2.08970806137592 | erot = 2.01278733908098 | epot = -22.450865561264 | etot = -18.3483701608071 +106000 ekin = 2.87186619049714 | erot = 1.95029477179727 | epot = -22.46479383237 | etot = -17.6426328700756 +107000 ekin = 2.28516102595382 | erot = 1.55115426482475 | epot = -22.420448971169 | etot = -18.5841336803904 +108000 ekin = 2.4440862469061 | erot = 1.71323205815914 | epot = -22.4934628688132 | etot = -18.336144563748 +109000 ekin = 2.33376449416318 | erot = 2.92962175925398 | epot = -22.4792154966925 | etot = -17.2158292432753 +110000 ekin = 2.7815613020599 | erot = 2.36483486971455 | epot = -22.4384263756784 | etot = -17.2920302039039 +111000 ekin = 2.32472851347632 | erot = 2.09554567134105 | epot = -22.3756448055424 | etot = -17.955370620725 +112000 ekin = 2.91126509700492 | erot = 1.8278781240038 | epot = -22.2278235937356 | etot = -17.4886803727269 +113000 ekin = 2.82522334536064 | erot = 1.67936756938672 | epot = -22.2030639545535 | etot = -17.6984730398062 +114000 ekin = 3.42964629994365 | erot = 2.67287683722422 | epot = -22.3274259722919 | etot = -16.224902835124 +115000 ekin = 3.0542495603856 | erot = 1.72370226125566 | epot = -22.3530732875163 | etot = -17.575121465875 +116000 ekin = 3.19934505541307 | erot = 3.20304074939432 | epot = -22.4112422200445 | etot = -16.0088564152371 +117000 ekin = 3.03942349360439 | erot = 2.40720645224432 | epot = -22.3646852618703 | etot = -16.9180553160216 +118000 ekin = 3.21704225120818 | erot = 1.46425401673931 | epot = -22.2864155249032 | etot = -17.6051192569557 +119000 ekin = 2.33989996826882 | erot = 3.07668030790319 | epot = -22.2283862990246 | etot = -16.8118060228526 +120000 ekin = 1.93772242476321 | erot = 2.20130457047854 | epot = -22.1620199969907 | etot = -18.022993001749 +121000 ekin = 1.94013950333198 | erot = 3.08987281123525 | epot = -22.1565667857742 | etot = -17.126554471207 +122000 ekin = 1.68663003450368 | erot = 1.73461876453175 | epot = -22.2565715090021 | etot = -18.8353227099667 +123000 ekin = 1.72841976989173 | erot = 2.32750063038672 | epot = -22.3665160016578 | etot = -18.3105956013793 +124000 ekin = 2.73468934475335 | erot = 1.93313584543739 | epot = -22.378088078826 | etot = -17.7102628886353 +125000 ekin = 2.77507735763211 | erot = 1.95244582221334 | epot = -22.3863676939847 | etot = -17.6588445141392 +126000 ekin = 2.04549959008918 | erot = 1.485897173428 | epot = -22.4226219879524 | etot = -18.8912252244352 +127000 ekin = 1.86410777734907 | erot = 1.58829497411524 | epot = -22.4027380289015 | etot = -18.9503352774372 +128000 ekin = 1.63329448006254 | erot = 1.88032753965974 | epot = -22.3918784566533 | etot = -18.8782564369311 +129000 ekin = 2.51522192674941 | erot = 2.38822614049102 | epot = -22.396225517968 | etot = -17.4927774507275 +130000 ekin = 1.61191166117177 | erot = 2.81688343133435 | epot = -22.341565060394 | etot = -17.9127699678878 +131000 ekin = 2.29569747740708 | erot = 2.2886876976091 | epot = -22.2184139794107 | etot = -17.6340288043945 +132000 ekin = 2.97393694467802 | erot = 2.3613525440602 | epot = -22.1410658382525 | etot = -16.8057763495143 +133000 ekin = 2.01357676743257 | erot = 2.125828419273 | epot = -22.1312019600638 | etot = -17.9917967733582 +134000 ekin = 1.56048037412857 | erot = 2.84208065022547 | epot = -22.0682869067536 | etot = -17.6657258823995 +135000 ekin = 1.79811942319758 | erot = 2.40075843487508 | epot = -22.0853555614258 | etot = -17.8864777033532 +136000 ekin = 1.63631696233012 | erot = 2.13166656554854 | epot = -22.0879615470249 | etot = -18.3199780191463 +137000 ekin = 2.36040439516093 | erot = 1.93785486632901 | epot = -22.1234845924018 | etot = -17.8252253309118 +138000 ekin = 2.94591421775872 | erot = 1.58866111192914 | epot = -22.1783168558241 | etot = -17.6437415261363 +139000 ekin = 3.17560544591524 | erot = 2.24933296614107 | epot = -22.2966418842012 | etot = -16.8717034721449 +140000 ekin = 2.24781162873235 | erot = 3.05934139328612 | epot = -22.4681108223249 | etot = -17.1609578003064 +141000 ekin = 1.89078628042285 | erot = 3.13246933186326 | epot = -22.730922227649 | etot = -17.7076666153629 +142000 ekin = 2.51033894675651 | erot = 2.4942894309123 | epot = -22.8404165502847 | etot = -17.8357881726159 +143000 ekin = 2.40438807844298 | erot = 2.71461817456284 | epot = -22.8207220890738 | etot = -17.7017158360679 +144000 ekin = 1.9307425487964 | erot = 2.67760329085926 | epot = -22.6973757396236 | etot = -18.0890298999679 +145000 ekin = 1.82681171280412 | erot = 1.73674169257736 | epot = -22.6628534675149 | etot = -19.0993000621335 +146000 ekin = 2.42423538163981 | erot = 2.0908776294658 | epot = -22.6072904345337 | etot = -18.0921774234281 +147000 ekin = 1.44607209743073 | erot = 1.8801263906251 | epot = -22.5001275476876 | etot = -19.1739290596318 +148000 ekin = 1.9349809420382 | erot = 2.57774390934154 | epot = -22.4721664357448 | etot = -17.9594415843651 +149000 ekin = 2.02370265642699 | erot = 3.3179576458013 | epot = -22.3745153112138 | etot = -17.0328550089855 +150000 ekin = 2.48124469844233 | erot = 2.68185291250579 | epot = -22.1950329772129 | etot = -17.0319353662648 +151000 ekin = 2.76319440452884 | erot = 1.87355938382631 | epot = -21.986630645846 | etot = -17.3498768574909 +152000 ekin = 2.77453107952051 | erot = 1.77016628972892 | epot = -21.7977108098427 | etot = -17.2530134405933 +153000 ekin = 3.08827014622555 | erot = 1.80976617511255 | epot = -21.6910123469878 | etot = -16.7929760256497 +154000 ekin = 2.32051051770812 | erot = 2.18004857730092 | epot = -21.6406733490634 | etot = -17.1401142540543 +155000 ekin = 1.95766873014157 | erot = 2.67064554154836 | epot = -21.7315745360126 | etot = -17.1032602643227 +156000 ekin = 2.69830438989808 | erot = 2.24987636164771 | epot = -21.7962907570244 | etot = -16.8481100054786 +157000 ekin = 3.89340900899948 | erot = 2.73733315325155 | epot = -21.8437967078712 | etot = -15.2130545456202 +158000 ekin = 2.84737207100033 | erot = 2.70157958556583 | epot = -21.878244439129 | etot = -16.3292927825628 +159000 ekin = 3.1312088996125 | erot = 2.65375527842548 | epot = -21.8350703791794 | etot = -16.0501062011414 +160000 ekin = 2.54316260055464 | erot = 3.27950281054041 | epot = -21.8888467298127 | etot = -16.0661813187176 +161000 ekin = 2.49549109190181 | erot = 2.45028506429479 | epot = -21.8585593359585 | etot = -16.9127831797619 +162000 ekin = 3.05200272259994 | erot = 2.59164651185653 | epot = -21.8439750046483 | etot = -16.2003257701918 +163000 ekin = 3.30374280597553 | erot = 2.24193960212662 | epot = -21.8717863279577 | etot = -16.3261039198555 +164000 ekin = 3.53081155329031 | erot = 2.22419322011391 | epot = -21.8162094860939 | etot = -16.0612047126897 +165000 ekin = 2.48919804649027 | erot = 2.59105984700639 | epot = -21.7395563276218 | etot = -16.6592984341251 +166000 ekin = 2.14880495285182 | erot = 3.05770380831398 | epot = -21.6850566092694 | etot = -16.4785478481036 +167000 ekin = 2.78181890034675 | erot = 2.90402826001928 | epot = -21.5971987360122 | etot = -15.9113515756462 +168000 ekin = 1.74726050172142 | erot = 2.76898886506121 | epot = -21.490566893224 | etot = -16.9743175264414 +169000 ekin = 1.8134289785439 | erot = 2.45780601602371 | epot = -21.4680710936728 | etot = -17.1968360991052 +170000 ekin = 1.69364478039988 | erot = 2.87928997590297 | epot = -21.4668806356843 | etot = -16.8939458793814 +171000 ekin = 2.14879448642638 | erot = 1.61442218455815 | epot = -21.3172106430715 | etot = -17.553993972087 +172000 ekin = 1.68431962963431 | erot = 2.36087816720612 | epot = -21.1539793618528 | etot = -17.1087815650124 +173000 ekin = 2.05784071815669 | erot = 2.17142592689102 | epot = -21.0926393885011 | etot = -16.8633727434534 +174000 ekin = 2.49611606122761 | erot = 3.09665692560806 | epot = -20.9460348670979 | etot = -15.3532618802622 +175000 ekin = 2.61673440848865 | erot = 2.88720331620426 | epot = -20.8525764091519 | etot = -15.348638684459 +176000 ekin = 2.16190213742438 | erot = 2.672518464664 | epot = -20.8442274508468 | etot = -16.0098068487584 +177000 ekin = 2.83236394902013 | erot = 2.81489135382763 | epot = -20.925759607446 | etot = -15.2785043045983 +178000 ekin = 3.17804494293424 | erot = 1.88346790512585 | epot = -21.0677853312893 | etot = -16.0062724832292 +179000 ekin = 2.33267448424065 | erot = 2.85731052069525 | epot = -21.1181390109479 | etot = -15.928154006012 +180000 ekin = 2.39061531304011 | erot = 2.93791308776 | epot = -21.1146449531392 | etot = -15.786116552339 +181000 ekin = 2.79990361156737 | erot = 3.28891520287386 | epot = -21.0834365456108 | etot = -14.9946177311695 +182000 ekin = 3.02616507870526 | erot = 2.3341432703009 | epot = -21.0600545808659 | etot = -15.6997462318597 +183000 ekin = 2.45290144562467 | erot = 2.21141617846262 | epot = -20.911866387917 | etot = -16.2475487638297 +184000 ekin = 2.56560515060991 | erot = 2.7739810551646 | epot = -20.6989716212004 | etot = -15.3593854154259 +185000 ekin = 2.17586139274635 | erot = 1.95913868179524 | epot = -20.5985322435751 | etot = -16.4635321690335 +186000 ekin = 2.07303044902321 | erot = 3.15122816264525 | epot = -20.4965070011281 | etot = -15.2722483894597 +187000 ekin = 2.44319481307615 | erot = 1.92784212082443 | epot = -20.5124982035642 | etot = -16.1414612696636 +188000 ekin = 2.28870879542405 | erot = 2.8871121346017 | epot = -20.6323506293031 | etot = -15.4565296992773 +189000 ekin = 1.68047280237829 | erot = 3.05535775765803 | epot = -20.6378101864803 | etot = -15.901979626444 +190000 ekin = 1.97184665786397 | erot = 2.95271452778009 | epot = -20.6376534135265 | etot = -15.7130922278825 +191000 ekin = 2.30626539196432 | erot = 2.64854814117512 | epot = -20.6037323569656 | etot = -15.6489188238262 +192000 ekin = 3.54976671698926 | erot = 2.91090725702116 | epot = -20.5525508832509 | etot = -14.0918769092405 +193000 ekin = 2.63938438600422 | erot = 3.14409581682352 | epot = -20.5892132844066 | etot = -14.8057330815789 +194000 ekin = 2.67903757365037 | erot = 2.30768318132376 | epot = -20.4753987179501 | etot = -15.488677962976 +195000 ekin = 1.89257615363314 | erot = 2.64508051866103 | epot = -20.4197880125065 | etot = -15.8821313402123 +196000 ekin = 2.29151017050607 | erot = 2.32636787964875 | epot = -20.4440761857987 | etot = -15.8261981356438 +197000 ekin = 2.48344018982905 | erot = 2.5654400941963 | epot = -20.516126938087 | etot = -15.4672466540616 +198000 ekin = 2.01386156849612 | erot = 1.52779840514975 | epot = -20.537160292649 | etot = -16.9955003190031 +199000 ekin = 1.50729232131931 | erot = 2.19878124720506 | epot = -20.5584754599868 | etot = -16.8524018914625 +200000 ekin = 1.64236235330806 | erot = 2.46736341802316 | epot = -20.5387924113648 | etot = -16.4290666400336 +201000 ekin = 2.627066472214 | erot = 2.61321940355396 | epot = -20.6089911163939 | etot = -15.3687052406259 +202000 ekin = 2.3129503751722 | erot = 2.54874856259559 | epot = -20.6732219111123 | etot = -15.8115229733445 +203000 ekin = 1.63961009223968 | erot = 2.10835750593015 | epot = -20.7002051999767 | etot = -16.9522376018069 +204000 ekin = 2.0558049009161 | erot = 1.9161072834091 | epot = -20.8154459612946 | etot = -16.8435337769694 +205000 ekin = 3.04603860094189 | erot = 3.24233043438682 | epot = -20.9297600758299 | etot = -14.6413910405012 +206000 ekin = 2.56775422508359 | erot = 2.20992928465512 | epot = -21.0192669133083 | etot = -16.2415834035696 +207000 ekin = 3.46597997409567 | erot = 2.48427015330086 | epot = -21.151399026488 | etot = -15.2011488990915 +208000 ekin = 2.51159742060494 | erot = 2.22948191756652 | epot = -21.2942477400986 | etot = -16.5531684019271 +209000 ekin = 3.78908644724162 | erot = 2.17660742759513 | epot = -21.4499700336111 | etot = -15.4842761587743 +210000 ekin = 3.03133642129733 | erot = 2.21595982730352 | epot = -21.5648709610245 | etot = -16.3175747124237 +211000 ekin = 1.63075564056512 | erot = 2.12650387194819 | epot = -21.6099552204253 | etot = -17.852695707912 +212000 ekin = 2.67694215598975 | erot = 2.47186432110288 | epot = -21.8481434074352 | etot = -16.6993369303425 +213000 ekin = 2.70688282449408 | erot = 1.96666534072978 | epot = -22.1170796448084 | etot = -17.4435314795845 +214000 ekin = 2.88993887341392 | erot = 3.16392577542175 | epot = -22.1689844550676 | etot = -16.1151198062319 +215000 ekin = 2.59587305508913 | erot = 1.84775314628517 | epot = -22.0799472955547 | etot = -17.6363210941804 +216000 ekin = 2.59710486720184 | erot = 2.79170232594871 | epot = -22.123050002636 | etot = -16.7342428094855 +217000 ekin = 2.50043297628753 | erot = 1.89569946865143 | epot = -22.2232445790842 | etot = -17.8271121341452 +218000 ekin = 2.42608117861514 | erot = 2.42380011003409 | epot = -22.2442965405807 | etot = -17.3944152519314 +219000 ekin = 2.31038806457503 | erot = 2.64910389607574 | epot = -22.2862511100887 | etot = -17.3267591494379 +220000 ekin = 1.69989575631519 | erot = 2.34717348369245 | epot = -22.2936253261379 | etot = -18.2465560861303 +221000 ekin = 2.0597604328414 | erot = 2.4617257870959 | epot = -22.2693428350923 | etot = -17.747856615155 +222000 ekin = 1.56778478035701 | erot = 2.12765432596982 | epot = -22.1639011265163 | etot = -18.4684620201895 +223000 ekin = 1.84761048251748 | erot = 1.88006246465219 | epot = -22.0932628941083 | etot = -18.3655899469387 +224000 ekin = 2.59436846043989 | erot = 2.94714248251079 | epot = -22.1101977210218 | etot = -16.5686867780711 +225000 ekin = 3.30446830369106 | erot = 2.86069163428051 | epot = -22.1130335717329 | etot = -15.9478736337614 +226000 ekin = 3.03148439961004 | erot = 2.0857715841185 | epot = -22.1515480756285 | etot = -17.0342920918999 +227000 ekin = 2.52473737037052 | erot = 3.1515233037479 | epot = -22.2272979755786 | etot = -16.5510373014602 +228000 ekin = 2.32773029487822 | erot = 2.67887550863523 | epot = -22.3289846157579 | etot = -17.3223788122445 +229000 ekin = 2.908632187774 | erot = 2.89972099244786 | epot = -22.4590990625921 | etot = -16.6507458823703 +230000 ekin = 2.30901008738396 | erot = 3.48892218468534 | epot = -22.5811133380347 | etot = -16.7831810659654 +231000 ekin = 2.09445974553368 | erot = 3.10137653837903 | epot = -22.6273628788262 | etot = -17.4315265949135 +232000 ekin = 2.11347252785341 | erot = 1.99214840222577 | epot = -22.6148559367411 | etot = -18.5092350066619 +233000 ekin = 2.31469131808302 | erot = 2.82702779723524 | epot = -22.573468078272 | etot = -17.4317489629538 +234000 ekin = 2.08691986790862 | erot = 2.09006771152617 | epot = -22.5768924885421 | etot = -18.3999049091073 +235000 ekin = 2.43602788311011 | erot = 2.79756094595935 | epot = -22.5841308018507 | etot = -17.3505419727812 +236000 ekin = 2.93232983655883 | erot = 3.05945149934941 | epot = -22.5011281720659 | etot = -16.5093468361576 +237000 ekin = 3.2236915032749 | erot = 3.26810349425041 | epot = -22.3869936414794 | etot = -15.8951986439541 +238000 ekin = 2.4674995923353 | erot = 2.31630563795609 | epot = -22.3210409459325 | etot = -17.5372357156411 +239000 ekin = 2.10887317283391 | erot = 2.47562990634415 | epot = -22.3008221039947 | etot = -17.7163190248166 +240000 ekin = 1.76092230208337 | erot = 2.62077674301801 | epot = -22.2503883436816 | etot = -17.8686892985802 +241000 ekin = 1.93966929781469 | erot = 1.41063904300121 | epot = -22.2367099354244 | etot = -18.8864015946085 +242000 ekin = 3.03220831764684 | erot = 2.02809667614523 | epot = -22.2529237351145 | etot = -17.1926187413224 +243000 ekin = 2.84396619393303 | erot = 1.7910064306681 | epot = -22.2768680265869 | etot = -17.6418954019858 +244000 ekin = 1.94630661585721 | erot = 2.3722540427007 | epot = -22.2272698315535 | etot = -17.9087091729956 +245000 ekin = 2.21268964174709 | erot = 2.75899365563147 | epot = -22.1926413343766 | etot = -17.2209580369981 +246000 ekin = 2.07547606015104 | erot = 2.22089229769683 | epot = -22.119471822751 | etot = -17.8231034649032 +247000 ekin = 1.58341517009487 | erot = 3.06778333448391 | epot = -22.0033087190277 | etot = -17.3521102144489 +248000 ekin = 2.1365138975527 | erot = 3.53502738921423 | epot = -21.8495423719646 | etot = -16.1780010851977 +249000 ekin = 2.17149547481658 | erot = 3.29316066315612 | epot = -21.813933670884 | etot = -16.3492775329113 +250000 ekin = 2.39365756609179 | erot = 2.39580124119371 | epot = -21.767733544404 | etot = -16.9782747371185 +251000 ekin = 1.2828204065042 | erot = 2.24293125468609 | epot = -21.7209613352709 | etot = -18.1952096740806 +252000 ekin = 1.76792385357404 | erot = 2.13774913157991 | epot = -21.715743646839 | etot = -17.8100706616851 +253000 ekin = 2.15844787240193 | erot = 2.59910839140098 | epot = -21.6939194867273 | etot = -16.9363632229244 +254000 ekin = 2.46988601582316 | erot = 1.99393049965303 | epot = -21.6738244724958 | etot = -17.2100079570196 +255000 ekin = 2.31014544453096 | erot = 2.03140480982291 | epot = -21.6888108217887 | etot = -17.3472605674348 +256000 ekin = 2.90570988017011 | erot = 2.61779108741197 | epot = -21.6304219101588 | etot = -16.1069209425767 +257000 ekin = 2.87227426842454 | erot = 2.08598550349753 | epot = -21.5998306482426 | etot = -16.6415708763206 +258000 ekin = 2.06365418401471 | erot = 2.33103720962373 | epot = -21.5019981919811 | etot = -17.1073067983427 +259000 ekin = 2.23106413601668 | erot = 2.88992031738565 | epot = -21.4929751490585 | etot = -16.3719906956562 +260000 ekin = 2.49064109684832 | erot = 2.38083177290805 | epot = -21.4659963710747 | etot = -16.5945235013183 +261000 ekin = 2.09140199827797 | erot = 2.40209752473156 | epot = -21.4076397934529 | etot = -16.9141402704433 +262000 ekin = 2.36091906713393 | erot = 2.66652490187927 | epot = -21.359937125592 | etot = -16.3324931565788 +263000 ekin = 2.2112169796158 | erot = 2.73059503173094 | epot = -21.4187723839513 | etot = -16.4769603726046 +264000 ekin = 2.28961718487933 | erot = 2.75455515229635 | epot = -21.370776058554 | etot = -16.3266037213783 +265000 ekin = 1.71596203334806 | erot = 1.76104932073225 | epot = -21.2034176623527 | etot = -17.7264063082724 +266000 ekin = 2.51424635704546 | erot = 2.09488481391075 | epot = -21.0818656942669 | etot = -16.4727345233107 +267000 ekin = 2.81393895925601 | erot = 2.14232705328249 | epot = -21.1259701200622 | etot = -16.1697041075237 +268000 ekin = 3.10191854871686 | erot = 2.80451383793942 | epot = -21.0933882633302 | etot = -15.1869558766739 +269000 ekin = 3.52550118014125 | erot = 2.35973600910593 | epot = -21.0585255577117 | etot = -15.1732883684645 +270000 ekin = 3.50731584216641 | erot = 1.86855463358785 | epot = -21.093710946541 | etot = -15.7178404707867 +271000 ekin = 3.5675331453682 | erot = 2.0823459971557 | epot = -21.1717850302959 | etot = -15.521905887772 +272000 ekin = 2.43382567191708 | erot = 3.09591378837425 | epot = -21.2584464912718 | etot = -15.7287070309805 +273000 ekin = 2.38177594135517 | erot = 3.14028416008422 | epot = -21.3418702267283 | etot = -15.8198101252889 +274000 ekin = 2.46408091312732 | erot = 2.01407385193325 | epot = -21.3513679347441 | etot = -16.8732131696836 +275000 ekin = 2.45653813926169 | erot = 3.06780010281641 | epot = -21.3769507768006 | etot = -15.8526125347225 +276000 ekin = 2.79508720985829 | erot = 2.87011619931109 | epot = -21.3368600634473 | etot = -15.671656654278 +277000 ekin = 2.21394865880382 | erot = 2.19504097967885 | epot = -21.2606836087454 | etot = -16.8516939702627 +278000 ekin = 2.75723780567064 | erot = 3.25107227641375 | epot = -21.1755556732391 | etot = -15.1672455911547 +279000 ekin = 2.50738352588257 | erot = 1.80312795092014 | epot = -21.119949297869 | etot = -16.8094378210662 +280000 ekin = 2.35419479075042 | erot = 1.7566104351529 | epot = -21.0612865360217 | etot = -16.9504813101184 +281000 ekin = 2.54091624756361 | erot = 2.29354970120309 | epot = -21.0950091005497 | etot = -16.260543151783 +282000 ekin = 2.99712896075656 | erot = 2.42094408338315 | epot = -21.2220089565004 | etot = -15.8039359123607 +283000 ekin = 2.56696810638689 | erot = 2.10068113035835 | epot = -21.403161576838 | etot = -16.7355123400928 +284000 ekin = 2.50149529685552 | erot = 3.12894850572552 | epot = -21.5256946024495 | etot = -15.8952507998684 +285000 ekin = 2.42104861452631 | erot = 1.7773884250687 | epot = -21.6343236201921 | etot = -17.4358865805971 +286000 ekin = 1.95703367775988 | erot = 2.02947038358402 | epot = -21.6777606373854 | etot = -17.6912565760415 +287000 ekin = 2.563069553437 | erot = 2.57822888294094 | epot = -21.7096788412169 | etot = -16.568380404839 +288000 ekin = 2.18408141161779 | erot = 1.69724000161796 | epot = -21.6059228036045 | etot = -17.7246013903687 +289000 ekin = 2.32975723406079 | erot = 1.67288237726622 | epot = -21.4690249265465 | etot = -17.4663853152195 +290000 ekin = 2.22773933829104 | erot = 2.00568808096403 | epot = -21.3936416309443 | etot = -17.1602142116892 +291000 ekin = 1.46140048209222 | erot = 2.68187349132486 | epot = -21.320309661152 | etot = -17.177035687735 +292000 ekin = 2.07752653885401 | erot = 2.42042811850752 | epot = -21.2225710152689 | etot = -16.7246163579074 +293000 ekin = 2.14598735312316 | erot = 1.87232699516306 | epot = -21.1503112105659 | etot = -17.1319968622797 +294000 ekin = 2.15249843510191 | erot = 2.17548638187737 | epot = -21.1209057143321 | etot = -16.7929208973528 +295000 ekin = 2.13417246804068 | erot = 2.31578295657371 | epot = -21.023273761855 | etot = -16.5733183372406 +296000 ekin = 1.52381700282724 | erot = 2.92433462308731 | epot = -21.0839283123442 | etot = -16.6357766864297 +297000 ekin = 2.45165869902145 | erot = 2.17953392904489 | epot = -21.0491333291916 | etot = -16.4179407011252 +298000 ekin = 1.77920935759369 | erot = 2.01251348063453 | epot = -21.0971977522748 | etot = -17.3054749140465 +299000 ekin = 1.87538650376616 | erot = 1.65135039658661 | epot = -21.119277949862 | etot = -17.5925410495092 +300000 ekin = 2.3167056751994 | erot = 1.510902648654 | epot = -21.178913099451 | etot = -17.3513047755976 +301000 ekin = 2.00567209290794 | erot = 2.01270349508404 | epot = -21.2857234594098 | etot = -17.2673478714178 +302000 ekin = 1.78598592595272 | erot = 2.2354055492879 | epot = -21.3905601140029 | etot = -17.3691686387622 +303000 ekin = 2.73278841880507 | erot = 1.64856089415774 | epot = -21.3608973804115 | etot = -16.9795480674487 +304000 ekin = 2.5809493598196 | erot = 2.00558555026353 | epot = -21.400198286629 | etot = -16.8136633765459 +305000 ekin = 2.43647384348742 | erot = 2.28275438290435 | epot = -21.3863075230184 | etot = -16.6670792966266 +306000 ekin = 2.14332823539982 | erot = 2.4338461634411 | epot = -21.3233075109442 | etot = -16.7461331121032 +307000 ekin = 3.21424191196812 | erot = 3.27591538479569 | epot = -21.289790084126 | etot = -14.7996327873622 +308000 ekin = 3.45838026839176 | erot = 2.68116130354006 | epot = -21.3419403426811 | etot = -15.2023987707493 +309000 ekin = 2.38041738433959 | erot = 2.92081370932153 | epot = -21.4463399141034 | etot = -16.1451088204423 +310000 ekin = 2.50977269558789 | erot = 2.34824464102402 | epot = -21.4648074532888 | etot = -16.6067901166769 +311000 ekin = 2.57488628819259 | erot = 2.293754673538 | epot = -21.5151382155269 | etot = -16.6464972537963 +312000 ekin = 2.09623150906876 | erot = 2.93795890592974 | epot = -21.6260240426366 | etot = -16.5918336276381 +313000 ekin = 1.8184499729194 | erot = 2.28463898505893 | epot = -21.6999003790643 | etot = -17.5968114210859 +314000 ekin = 2.3228324174232 | erot = 2.19580475273396 | epot = -21.6870491287185 | etot = -17.1684119585613 +315000 ekin = 1.84546653836013 | erot = 2.13886071139629 | epot = -21.7312132691438 | etot = -17.7468860193873 +316000 ekin = 2.1657114199577 | erot = 3.03124199276298 | epot = -21.7430929234306 | etot = -16.5461395107099 +317000 ekin = 2.42793755919909 | erot = 3.57187833839244 | epot = -21.8303487369249 | etot = -15.8305328393334 +318000 ekin = 2.31418145055206 | erot = 3.02858542885927 | epot = -21.9347898317926 | etot = -16.5920229523813 +319000 ekin = 2.35032973997068 | erot = 3.16078759112674 | epot = -22.0387665246751 | etot = -16.5276491935776 +320000 ekin = 1.78202525445684 | erot = 2.83297321443624 | epot = -22.1187616541783 | etot = -17.5037631852852 +321000 ekin = 2.87441941784728 | erot = 2.26223197636944 | epot = -22.1065455913123 | etot = -16.9698941970956 +322000 ekin = 2.79013397204362 | erot = 2.68769432639935 | epot = -22.1121405540937 | etot = -16.6343122556507 +323000 ekin = 2.070121980457 | erot = 2.31830584817612 | epot = -22.1539458855415 | etot = -17.7655180569083 +324000 ekin = 2.58383941134683 | erot = 2.58296807603305 | epot = -22.1539753505051 | etot = -16.9871678631253 +325000 ekin = 3.43451304817783 | erot = 2.45405386180802 | epot = -21.938960387404 | etot = -16.0503934774181 +326000 ekin = 3.49680929786584 | erot = 2.85196633398113 | epot = -21.8204400999953 | etot = -15.4716644681484 +327000 ekin = 2.68799300805475 | erot = 2.21805195956654 | epot = -21.7892073548558 | etot = -16.8831623872345 +328000 ekin = 1.81477491971657 | erot = 2.35891534842888 | epot = -21.7275637950057 | etot = -17.5538735268602 +329000 ekin = 2.19319322627006 | erot = 2.40717958919081 | epot = -21.6826095784948 | etot = -17.0822367630339 +330000 ekin = 1.87131927244382 | erot = 2.03694340108429 | epot = -21.5934239674847 | etot = -17.6851612939566 +331000 ekin = 2.37197683084608 | erot = 1.80087022346348 | epot = -21.5641185835514 | etot = -17.3912715292419 +332000 ekin = 1.69601394569048 | erot = 2.54947032294377 | epot = -21.5986464339748 | etot = -17.3531621653406 +333000 ekin = 1.59867443991714 | erot = 2.14911483871162 | epot = -21.7162173059518 | etot = -17.9684280273231 +334000 ekin = 2.25811733625553 | erot = 2.62323988136568 | epot = -21.7749416190679 | etot = -16.8935844014467 +335000 ekin = 2.93433632601273 | erot = 3.10350297573268 | epot = -21.7966831809595 | etot = -15.7588438792141 +336000 ekin = 2.76337640462581 | erot = 2.54930710489019 | epot = -21.7180312833467 | etot = -16.4053477738307 +337000 ekin = 3.19235531401951 | erot = 3.87146146874103 | epot = -21.8022396262892 | etot = -14.7384228435286 +338000 ekin = 2.33305125173566 | erot = 2.13094194678887 | epot = -21.8068682042896 | etot = -17.3428750057651 +339000 ekin = 1.71673308889604 | erot = 2.30964121170968 | epot = -21.7941224580796 | etot = -17.7677481574739 +340000 ekin = 1.59424151294027 | erot = 3.16324993863714 | epot = -21.7679173396748 | etot = -17.0104258880973 +341000 ekin = 1.69465464335694 | erot = 3.18694861883744 | epot = -21.7067352043109 | etot = -16.8251319421165 +342000 ekin = 1.81243763026219 | erot = 2.60448215582795 | epot = -21.5993126794634 | etot = -17.1823928933732 +343000 ekin = 3.08243814047349 | erot = 2.9217466333323 | epot = -21.5855979229594 | etot = -15.5814131491536 +344000 ekin = 2.94964594107348 | erot = 3.10231272046816 | epot = -21.5506154266351 | etot = -15.4986567650935 +345000 ekin = 2.34525111670595 | erot = 2.88045261854212 | epot = -21.530734043011 | etot = -16.3050303077629 +346000 ekin = 2.03136740406842 | erot = 3.44352096435563 | epot = -21.4703041890966 | etot = -15.9954158206726 +347000 ekin = 2.34515762081498 | erot = 1.91414074840886 | epot = -21.3488386855954 | etot = -17.0895403163716 +348000 ekin = 2.76763212340836 | erot = 2.78035348102326 | epot = -21.3102796687364 | etot = -15.7622940643048 +349000 ekin = 2.29342234253801 | erot = 3.14526664575919 | epot = -21.3922932631024 | etot = -15.9536042748052 +350000 ekin = 2.17828641691343 | erot = 2.38211689163937 | epot = -21.3570978647003 | etot = -16.7966945561475 +351000 ekin = 2.2787342054874 | erot = 2.85568682453813 | epot = -21.3165609660186 | etot = -16.182139935993 +352000 ekin = 2.70894563927919 | erot = 2.77656375044279 | epot = -21.3565059314145 | etot = -15.8709965416925 +353000 ekin = 1.74748047732915 | erot = 2.14191122851256 | epot = -21.3195625770357 | etot = -17.430170871194 +354000 ekin = 2.30492780756568 | erot = 2.37159952583724 | epot = -21.3742968901642 | etot = -16.6977695567612 +355000 ekin = 2.32493886573112 | erot = 2.38411746089983 | epot = -21.339340741587 | etot = -16.6302844149561 +356000 ekin = 2.9749649543268 | erot = 2.9916655517553 | epot = -21.2468948072712 | etot = -15.2802643011891 +357000 ekin = 1.79541671946026 | erot = 2.13971792108731 | epot = -21.2216819829681 | etot = -17.2865473424205 +358000 ekin = 2.06637919290965 | erot = 1.9076530715578 | epot = -21.2447441674953 | etot = -17.2707119030278 +359000 ekin = 2.02344077580052 | erot = 2.11726163321539 | epot = -21.2183688961264 | etot = -17.0776664871105 +360000 ekin = 2.64012587839158 | erot = 2.43776362828977 | epot = -21.1472477161847 | etot = -16.0693582095033 +361000 ekin = 2.41850555983882 | erot = 2.39054736245265 | epot = -21.2133787743639 | etot = -16.4043258520724 +362000 ekin = 2.2486199222758 | erot = 2.04489136793498 | epot = -21.2088914287919 | etot = -16.9153801385811 +363000 ekin = 3.21904252076974 | erot = 1.79717950163013 | epot = -21.2620537293498 | etot = -16.24583170695 +364000 ekin = 2.9845697448498 | erot = 2.18316673460243 | epot = -21.2883338312843 | etot = -16.120597351832 +365000 ekin = 2.49427392981412 | erot = 2.31205455481896 | epot = -21.4001153296815 | etot = -16.5937868450484 +366000 ekin = 2.61706523565788 | erot = 2.20229130507574 | epot = -21.4506718008962 | etot = -16.6313152601626 +367000 ekin = 2.24650816549397 | erot = 1.87906237362998 | epot = -21.5207044850599 | etot = -17.3951339459359 +368000 ekin = 2.46672276241562 | erot = 2.37638546053105 | epot = -21.5628581383216 | etot = -16.7197499153749 +369000 ekin = 2.03614635149851 | erot = 2.85426887707092 | epot = -21.6803034764487 | etot = -16.7898882478793 +370000 ekin = 2.13410724028005 | erot = 2.17304603842012 | epot = -21.7343761700058 | etot = -17.4272228913057 +371000 ekin = 2.21722409826115 | erot = 2.11058746733929 | epot = -21.6422617131998 | etot = -17.3144501475994 +372000 ekin = 1.88083333566673 | erot = 1.90617172826127 | epot = -21.6005499693118 | etot = -17.8135449053838 +373000 ekin = 1.98298204516521 | erot = 1.78267682128409 | epot = -21.5708808628646 | etot = -17.8052219964153 +374000 ekin = 2.88981201933268 | erot = 1.90326894499807 | epot = -21.4624711307906 | etot = -16.6693901664599 +375000 ekin = 2.31951869092549 | erot = 1.92779670517485 | epot = -21.3521768069862 | etot = -17.1048614108859 +376000 ekin = 2.60113015271722 | erot = 2.31181306588444 | epot = -21.34681055463 | etot = -16.4338673360283 +377000 ekin = 2.23867315344604 | erot = 1.65923992926403 | epot = -21.2611852709131 | etot = -17.363272188203 +378000 ekin = 2.38125181613766 | erot = 2.54002618279121 | epot = -21.2390275318703 | etot = -16.3177495329414 +379000 ekin = 2.06952281308678 | erot = 2.11888196225292 | epot = -21.194025606577 | etot = -17.0056208312373 +380000 ekin = 2.59961269461524 | erot = 2.3751200788503 | epot = -21.1885781090515 | etot = -16.2138453355859 +381000 ekin = 2.42019573552876 | erot = 2.20667402504614 | epot = -21.1989968748535 | etot = -16.5721271142786 +382000 ekin = 2.04746564398744 | erot = 3.34439482672214 | epot = -21.2903574441545 | etot = -15.8984969734449 +383000 ekin = 2.65699216362738 | erot = 1.56546061375907 | epot = -21.3572338418187 | etot = -17.1347810644322 +384000 ekin = 2.43156675693926 | erot = 2.00097327452753 | epot = -21.3434156392382 | etot = -16.9108756077714 +385000 ekin = 1.95152101616516 | erot = 3.28345377140313 | epot = -21.4173973675698 | etot = -16.1824225800015 +386000 ekin = 2.10919215730741 | erot = 2.90700736383436 | epot = -21.3963452767614 | etot = -16.3801457556197 +387000 ekin = 2.34448447096483 | erot = 2.50155013212484 | epot = -21.3487258248084 | etot = -16.5026912217187 +388000 ekin = 2.71771591111729 | erot = 2.76803950274557 | epot = -21.3515918112166 | etot = -15.8658363973537 +389000 ekin = 3.06825183100775 | erot = 3.06148533146046 | epot = -21.4826430036711 | etot = -15.3529058412029 +390000 ekin = 2.56997560639923 | erot = 2.05646161654304 | epot = -21.5623801506968 | etot = -16.9359429277546 +391000 ekin = 2.1110114400687 | erot = 2.44612603817531 | epot = -21.6052888202632 | etot = -17.0481513420191 +392000 ekin = 2.58328475785099 | erot = 2.75249392862464 | epot = -21.7336094646938 | etot = -16.3978307782182 +393000 ekin = 2.03977041996533 | erot = 1.67448219405536 | epot = -21.8740604202474 | etot = -18.1598078062267 +394000 ekin = 2.1229408356241 | erot = 2.43410977254954 | epot = -21.9094739378951 | etot = -17.3524233297214 +395000 ekin = 2.48696003315341 | erot = 2.48225062557349 | epot = -21.8799685903484 | etot = -16.9107579316215 +396000 ekin = 3.18909661029635 | erot = 1.62675064803775 | epot = -21.8520000277039 | etot = -17.0361527693698 +397000 ekin = 2.39161566907255 | erot = 2.17052346752458 | epot = -21.7939512244376 | etot = -17.2318120878404 +398000 ekin = 2.29946433742664 | erot = 2.18115834594542 | epot = -21.7285069861955 | etot = -17.2478843028235 +399000 ekin = 2.65449075133045 | erot = 2.80318185995816 | epot = -21.6503181327212 | etot = -16.1926455214325 +400000 ekin = 1.800915604111 | erot = 2.76596769548035 | epot = -21.6418619272709 | etot = -17.0749786276795 +401000 ekin = 2.35073130822393 | erot = 3.1229922205774 | epot = -21.6675586342212 | etot = -16.1938351054199 +402000 ekin = 3.95550191914708 | erot = 3.58855023837881 | epot = -21.5840051268208 | etot = -14.0399529692949 +403000 ekin = 3.59615502379622 | erot = 3.44558176696768 | epot = -21.5781150073617 | etot = -14.5363782165978 +404000 ekin = 2.50360365952137 | erot = 3.01285184176069 | epot = -21.6258060641303 | etot = -16.1093505628483 +405000 ekin = 2.77241560720113 | erot = 3.10596549510783 | epot = -21.704678917892 | etot = -15.826297815583 +406000 ekin = 2.33934923007339 | erot = 2.04671975867729 | epot = -21.819104286388 | etot = -17.4330352976373 +407000 ekin = 2.34277955096234 | erot = 1.89301717692526 | epot = -21.8450916691373 | etot = -17.6092949412497 +408000 ekin = 1.91561948833426 | erot = 2.19551604353608 | epot = -21.8744041835349 | etot = -17.7632686516646 +409000 ekin = 1.98819074442449 | erot = 1.93870533007334 | epot = -21.921903026697 | etot = -17.9950069521992 +410000 ekin = 1.59047218684375 | erot = 1.93259851333214 | epot = -21.969890787558 | etot = -18.4468200873821 +411000 ekin = 1.88305362601542 | erot = 2.47249081001963 | epot = -22.0985208042931 | etot = -17.742976368258 +412000 ekin = 2.51301623282815 | erot = 2.67550740966365 | epot = -22.2078537029906 | etot = -17.0193300604988 +413000 ekin = 2.81407439938451 | erot = 3.21402559358062 | epot = -22.1310120840187 | etot = -16.1029120910536 +414000 ekin = 2.79247479268938 | erot = 2.73425265524033 | epot = -22.0977113063587 | etot = -16.570983858429 +415000 ekin = 2.47916660937974 | erot = 2.2538291443672 | epot = -22.1646477745644 | etot = -17.4316520208175 +416000 ekin = 3.33232223339091 | erot = 1.56386062957 | epot = -22.1461937000839 | etot = -17.250010837123 +417000 ekin = 3.95877285814837 | erot = 2.43917045295873 | epot = -22.0789469190762 | etot = -15.6810036079691 +418000 ekin = 2.77978041892218 | erot = 2.67961998913593 | epot = -21.9429456651673 | etot = -16.4835452571092 +419000 ekin = 2.38024484823696 | erot = 2.99229133054455 | epot = -21.8677152868896 | etot = -16.4951791081081 +420000 ekin = 1.82267088279317 | erot = 1.83608705422836 | epot = -21.870451160571 | etot = -18.2116932235495 +421000 ekin = 1.36907389827089 | erot = 1.7797704929584 | epot = -21.8376802512791 | etot = -18.6888358600498 +422000 ekin = 1.39969148752264 | erot = 2.73407059574398 | epot = -21.8945647860022 | etot = -17.7608027027356 +423000 ekin = 1.56110844196111 | erot = 3.07614792088633 | epot = -21.9244447660987 | etot = -17.2871884032512 +424000 ekin = 2.34533519268149 | erot = 2.03540102416745 | epot = -21.9949085928942 | etot = -17.6141723760453 +425000 ekin = 2.30531135176125 | erot = 2.5628563075006 | epot = -22.0442964382176 | etot = -17.1761287789557 +426000 ekin = 2.08911806268394 | erot = 3.11967927432985 | epot = -21.9925431949266 | etot = -16.7837458579128 +427000 ekin = 2.15676382580403 | erot = 2.43973499877679 | epot = -21.8818966255662 | etot = -17.2853978009854 +428000 ekin = 1.77792840961357 | erot = 1.65301904457092 | epot = -21.8564247195203 | etot = -18.4254772653358 +429000 ekin = 1.64662621362122 | erot = 2.54748287085176 | epot = -21.8025042608483 | etot = -17.6083951763753 +430000 ekin = 2.65482151975961 | erot = 2.86424448473893 | epot = -21.8233021230657 | etot = -16.3042361185671 +431000 ekin = 2.76450737503174 | erot = 1.57600071919883 | epot = -21.8149424651896 | etot = -17.474434370959 +432000 ekin = 2.55825491646852 | erot = 1.62501657592138 | epot = -21.782511983832 | etot = -17.5992404914421 +433000 ekin = 2.01126969712347 | erot = 2.46583763941079 | epot = -21.8897978226513 | etot = -17.4126904861171 +434000 ekin = 3.04567132520196 | erot = 2.70385575793897 | epot = -22.0064907697329 | etot = -16.256963686592 +435000 ekin = 3.55537447133515 | erot = 1.38977885610833 | epot = -22.1475448623269 | etot = -17.2023915348834 +436000 ekin = 2.99751349357597 | erot = 2.00759426062759 | epot = -22.1521181601551 | etot = -17.1470104059515 +437000 ekin = 3.22719371512018 | erot = 1.7857012571478 | epot = -22.1712823460501 | etot = -17.1583873737822 +438000 ekin = 2.89146439117069 | erot = 1.84455801050198 | epot = -22.1285919294041 | etot = -17.3925695277315 +439000 ekin = 2.4298540579217 | erot = 2.69925899679117 | epot = -22.1231674050022 | etot = -16.9940543502893 +440000 ekin = 2.25394774327534 | erot = 3.00779841178563 | epot = -22.1604171321029 | etot = -16.898670977042 +441000 ekin = 2.90484412816846 | erot = 2.87153501323763 | epot = -22.3059803982533 | etot = -16.5296012568472 +442000 ekin = 2.09031226167651 | erot = 1.73424350391287 | epot = -22.3736918061838 | etot = -18.5491360405944 +443000 ekin = 1.88581876804904 | erot = 2.00333583047903 | epot = -22.4253701402759 | etot = -18.5362155417478 +444000 ekin = 2.07231382818727 | erot = 2.15535274194041 | epot = -22.4449863446106 | etot = -18.2173197744829 +445000 ekin = 2.10994187816787 | erot = 2.27934343705762 | epot = -22.5011906844133 | etot = -18.1119053691878 +446000 ekin = 2.42762161250135 | erot = 2.85815816680871 | epot = -22.5326129135227 | etot = -17.2468331342127 +447000 ekin = 2.18601253591574 | erot = 2.99495256710103 | epot = -22.609768680069 | etot = -17.4288035770523 +448000 ekin = 2.33389346287827 | erot = 2.95385139208094 | epot = -22.6330370332815 | etot = -17.3452921783223 +449000 ekin = 2.34940633774375 | erot = 2.93264896913184 | epot = -22.632810074435 | etot = -17.3507547675594 +450000 ekin = 1.83766660151173 | erot = 1.69672449717286 | epot = -22.577435118717 | etot = -19.0430440200324 +451000 ekin = 1.97812884417234 | erot = 1.92764750146577 | epot = -22.5879223350906 | etot = -18.6821459894525 +452000 ekin = 1.36037939407656 | erot = 1.88463175839662 | epot = -22.5510765694841 | etot = -19.3060654170109 +453000 ekin = 2.08089341129519 | erot = 2.55704963640352 | epot = -22.3855210194734 | etot = -17.7475779717747 +454000 ekin = 1.45876213242879 | erot = 2.19347003321548 | epot = -22.2423919107779 | etot = -18.5901597451336 +455000 ekin = 1.65659111626477 | erot = 2.72276980532162 | epot = -22.0960205273875 | etot = -17.7166596058011 +456000 ekin = 2.34656659310869 | erot = 1.9986137505101 | epot = -22.0123490462426 | etot = -17.6671687026238 +457000 ekin = 2.02190390619673 | erot = 2.36256741542514 | epot = -21.9726531641996 | etot = -17.5881818425778 +458000 ekin = 1.74372434205051 | erot = 2.25707911101456 | epot = -21.9983442618521 | etot = -17.997540808787 +459000 ekin = 2.51332199676583 | erot = 2.31717011174282 | epot = -22.0772270520059 | etot = -17.2467349434973 +460000 ekin = 2.2034722783839 | erot = 2.00072694492175 | epot = -22.0506516825516 | etot = -17.846452459246 +461000 ekin = 2.27677089259524 | erot = 2.92031766851146 | epot = -21.9925449331789 | etot = -16.7954563720722 +462000 ekin = 2.6185812356449 | erot = 1.79402090094851 | epot = -22.0230696595749 | etot = -17.6104675229815 +463000 ekin = 2.59249670562421 | erot = 3.30012727643189 | epot = -21.9571457322291 | etot = -16.064521750173 +464000 ekin = 2.18969352756478 | erot = 2.37346543558646 | epot = -21.8914572439365 | etot = -17.3282982807853 +465000 ekin = 2.55190117035706 | erot = 3.6026040005498 | epot = -21.8125549491858 | etot = -15.6580497782789 +466000 ekin = 1.97953104510473 | erot = 2.88392288093832 | epot = -21.8154103020505 | etot = -16.9519563760074 +467000 ekin = 1.6387129632993 | erot = 2.61654440984279 | epot = -21.8983950281207 | etot = -17.6431376549786 +468000 ekin = 1.11239222475223 | erot = 3.3637902926771 | epot = -21.9583777645662 | etot = -17.4821952471369 +469000 ekin = 1.72382156581199 | erot = 2.77626770299012 | epot = -21.9878353154891 | etot = -17.487746046687 +470000 ekin = 1.8714597310977 | erot = 2.88190687781237 | epot = -22.0448924208381 | etot = -17.291525811928 +471000 ekin = 2.74011620634609 | erot = 2.33779564753422 | epot = -22.0936369539761 | etot = -17.0157251000958 +472000 ekin = 2.69470680116255 | erot = 2.14464177510474 | epot = -22.1704276099478 | etot = -17.3310790336805 +473000 ekin = 2.28376217878235 | erot = 2.08795770091158 | epot = -22.1987443333452 | etot = -17.8270244536512 +474000 ekin = 2.23739040654538 | erot = 2.17996427776831 | epot = -22.2112749348846 | etot = -17.7939202505709 +475000 ekin = 2.52078584565558 | erot = 2.10760071935559 | epot = -22.2127629874904 | etot = -17.5843764224793 +476000 ekin = 2.21655354698253 | erot = 1.76978147174391 | epot = -22.1154823176964 | etot = -18.12914729897 +477000 ekin = 2.49538102143271 | erot = 2.39024231683251 | epot = -22.0840161006559 | etot = -17.1983927623907 +478000 ekin = 1.92447460017176 | erot = 2.05040869255766 | epot = -22.1087248977672 | etot = -18.1338416050377 +479000 ekin = 2.27800579519478 | erot = 3.09893174949893 | epot = -22.0960233927896 | etot = -16.7190858480959 +480000 ekin = 1.67638938499079 | erot = 2.75323401987762 | epot = -22.1000079080955 | etot = -17.6703845032271 +481000 ekin = 1.81944275684786 | erot = 2.94268362469552 | epot = -22.0498104845242 | etot = -17.2876841029808 +482000 ekin = 2.15574027829653 | erot = 2.0725438892243 | epot = -22.0125690425762 | etot = -17.7842848750553 +483000 ekin = 1.49597116676185 | erot = 1.99734627551918 | epot = -21.9777307226356 | etot = -18.4844132803546 +484000 ekin = 1.8484819245566 | erot = 2.33821326463838 | epot = -22.0508318876624 | etot = -17.8641366984674 +485000 ekin = 1.63994328771 | erot = 2.49471615719057 | epot = -22.0805056177628 | etot = -17.9458461728623 +486000 ekin = 1.86887650973413 | erot = 2.15138584351099 | epot = -22.0672609747503 | etot = -18.0469986215052 +487000 ekin = 2.36601044267131 | erot = 3.10120454318392 | epot = -22.1385621074087 | etot = -16.6713471215534 +488000 ekin = 2.28411726066255 | erot = 3.25699291514219 | epot = -22.0925409557863 | etot = -16.5514307799816 +489000 ekin = 2.42268424794998 | erot = 2.54559333727918 | epot = -22.0028229962135 | etot = -17.0345454109843 +490000 ekin = 2.15695777466101 | erot = 3.5405265432528 | epot = -21.8987471713935 | etot = -16.2012628534796 +491000 ekin = 2.21843295915446 | erot = 2.48759605623037 | epot = -21.7849993207689 | etot = -17.0789703053841 +492000 ekin = 2.42523259661774 | erot = 2.76338555140187 | epot = -21.7546976439717 | etot = -16.5660794959521 +493000 ekin = 1.78787643025978 | erot = 2.27566821203155 | epot = -21.8142896153583 | etot = -17.7507449730669 +494000 ekin = 2.08684832766799 | erot = 3.00001715875608 | epot = -21.8562812315893 | etot = -16.7694157451653 +495000 ekin = 2.13573322112433 | erot = 2.49326389133065 | epot = -21.9467671324553 | etot = -17.3177700200003 +496000 ekin = 2.04467628391159 | erot = 2.6162845895522 | epot = -21.9884683374098 | etot = -17.327507463946 +497000 ekin = 2.51418899377052 | erot = 1.70810866993563 | epot = -21.9276447401884 | etot = -17.7053470764823 +498000 ekin = 2.15585318171628 | erot = 1.79538414401099 | epot = -21.8645241799653 | etot = -17.913286854238 +499000 ekin = 3.01701290816369 | erot = 1.75748039597449 | epot = -21.8892368424083 | etot = -17.1147435382701 +500000 ekin = 2.75239118232731 | erot = 2.51840040194924 | epot = -21.8902992314675 | etot = -16.6195076471909 +501000 ekin = 2.67894034986861 | erot = 3.01164832527811 | epot = -21.7709154896334 | etot = -16.0803268144867 +502000 ekin = 1.89316543275823 | erot = 3.89794024057184 | epot = -21.6531840495811 | etot = -15.862078376251 +503000 ekin = 1.79271217239337 | erot = 2.94195973795538 | epot = -21.4642442224488 | etot = -16.7295723121 +504000 ekin = 1.6771855422807 | erot = 3.03652723399754 | epot = -21.3696883509301 | etot = -16.6559755746518 +505000 ekin = 2.71833858397102 | erot = 2.13541162175611 | epot = -21.3703611232649 | etot = -16.5166109175378 +506000 ekin = 2.26393943112 | erot = 2.03997434566047 | epot = -21.3701060081751 | etot = -17.0661922313946 +507000 ekin = 3.13593335317162 | erot = 2.43613799195774 | epot = -21.4594670249601 | etot = -15.8873956798307 +508000 ekin = 2.50977944502594 | erot = 2.54754436309782 | epot = -21.6189261516985 | etot = -16.5616023435747 +509000 ekin = 2.11418702736586 | erot = 2.82587497425585 | epot = -21.7696504732974 | etot = -16.8295884716757 +510000 ekin = 2.14979144320026 | erot = 1.42702348952371 | epot = -21.8372692973069 | etot = -18.2604543645829 +511000 ekin = 2.52507885024672 | erot = 2.75237930607404 | epot = -21.9038675932379 | etot = -16.6264094369171 +512000 ekin = 2.30816398580866 | erot = 2.74440410404474 | epot = -21.9049605915963 | etot = -16.8523925017429 +513000 ekin = 2.48929206456089 | erot = 2.14820879347373 | epot = -21.8691788664222 | etot = -17.2316780083876 +514000 ekin = 2.80085464362196 | erot = 2.54503473578109 | epot = -22.0226541110001 | etot = -16.6767647315971 +515000 ekin = 2.54939499554986 | erot = 1.81858738302198 | epot = -22.114703586072 | etot = -17.7467212075001 +516000 ekin = 2.82421125785514 | erot = 2.22239822832894 | epot = -22.1991501131327 | etot = -17.1525406269486 +517000 ekin = 2.04384407501393 | erot = 2.05286256711726 | epot = -22.223660515307 | etot = -18.1269538731759 +518000 ekin = 2.19097977809323 | erot = 2.75238147912107 | epot = -22.2176385899556 | etot = -17.2742773327413 +519000 ekin = 2.24039331018443 | erot = 2.22517425402749 | epot = -22.3147614078005 | etot = -17.8491938435885 +520000 ekin = 1.89059175672112 | erot = 2.20041051856069 | epot = -22.3991443907322 | etot = -18.3081421154504 +521000 ekin = 2.59226785962331 | erot = 1.8787186288573 | epot = -22.558855864031 | etot = -18.0878693755504 +522000 ekin = 3.47620702193973 | erot = 1.77094959979111 | epot = -22.6529022954593 | etot = -17.4057456737285 +523000 ekin = 2.86949346153076 | erot = 2.45905269319727 | epot = -22.6983641285372 | etot = -17.3698179738092 +524000 ekin = 2.43223643727573 | erot = 2.35710345393931 | epot = -22.6347622840061 | etot = -17.8454223927911 +525000 ekin = 1.58633727726026 | erot = 2.6771932767998 | epot = -22.5981477078776 | etot = -18.3346171538175 +526000 ekin = 1.68956829163897 | erot = 1.56381447059437 | epot = -22.5455188933618 | etot = -19.2921361311285 +527000 ekin = 2.25335664013444 | erot = 1.91897798598234 | epot = -22.438285347212 | etot = -18.2659507210952 +528000 ekin = 2.66417770052522 | erot = 2.81695730712898 | epot = -22.4214392419194 | etot = -16.9403042342652 +529000 ekin = 2.68388271083098 | erot = 3.01210908187864 | epot = -22.4261041670352 | etot = -16.7301123743256 +530000 ekin = 2.58091136149224 | erot = 2.12874327798812 | epot = -22.2849687345625 | etot = -17.5753140950821 +531000 ekin = 2.96791741143998 | erot = 2.35396590663619 | epot = -22.1825114215506 | etot = -16.8606281034744 +532000 ekin = 2.56040610657616 | erot = 2.30869688210952 | epot = -22.1966779750303 | etot = -17.3275749863446 +533000 ekin = 2.47127792277395 | erot = 2.96337405559089 | epot = -22.2034167916881 | etot = -16.7687648133233 +534000 ekin = 2.10109006711395 | erot = 2.06160691104878 | epot = -22.2334884486858 | etot = -18.0707914705231 +535000 ekin = 3.76901503112188 | erot = 2.6463468036932 | epot = -22.2244389422279 | etot = -15.8090771074128 +536000 ekin = 2.76978499488531 | erot = 1.95801212091677 | epot = -22.1621143741426 | etot = -17.4343172583406 +537000 ekin = 2.84173849615256 | erot = 2.62706904536459 | epot = -22.0817906214053 | etot = -16.6129830798882 +538000 ekin = 2.68461551572766 | erot = 2.11438749606247 | epot = -22.0095123737601 | etot = -17.21050936197 +539000 ekin = 2.71441959372568 | erot = 2.40909357772199 | epot = -22.1283805595379 | etot = -17.0048673880902 +540000 ekin = 2.43554469514557 | erot = 2.49366634622684 | epot = -22.2721085965986 | etot = -17.3428975552261 +541000 ekin = 3.40478335851234 | erot = 2.79351301825373 | epot = -22.3438323146239 | etot = -16.1455359378578 +542000 ekin = 2.43305477389315 | erot = 2.89262463310066 | epot = -22.3528484076625 | etot = -17.0271690006687 +543000 ekin = 2.33384318243661 | erot = 2.87812814268662 | epot = -22.3517509549719 | etot = -17.1397796298486 +544000 ekin = 2.20405054763978 | erot = 1.45974147181057 | epot = -22.3200355678433 | etot = -18.656243548393 +545000 ekin = 2.44190363474283 | erot = 2.14425712944393 | epot = -22.3037584455754 | etot = -17.7175976813886 +546000 ekin = 1.97349236865067 | erot = 2.22849747468303 | epot = -22.2610854898172 | etot = -18.0590956464835 +547000 ekin = 2.54002964967593 | erot = 1.88937782138629 | epot = -22.2132220899932 | etot = -17.783814618931 +548000 ekin = 1.68504847096503 | erot = 1.6504983981354 | epot = -22.1188297609737 | etot = -18.7832828918733 +549000 ekin = 1.8698904826159 | erot = 2.68379586673466 | epot = -22.3014742550974 | etot = -17.7477879057469 +550000 ekin = 1.81227590400771 | erot = 1.59168663528122 | epot = -22.4534648123994 | etot = -19.0495022731104 +551000 ekin = 2.18778306678591 | erot = 2.27083852152173 | epot = -22.5132391469467 | etot = -18.0546175586391 +552000 ekin = 2.0524867508114 | erot = 2.50762393323791 | epot = -22.5694064381206 | etot = -18.0092957540712 +553000 ekin = 2.95456875477793 | erot = 2.14561779139538 | epot = -22.6592693777082 | etot = -17.5590828315349 +554000 ekin = 2.82905646744367 | erot = 1.93590782360605 | epot = -22.8091725556775 | etot = -18.0442082646278 +555000 ekin = 2.39158205650881 | erot = 2.26907880603287 | epot = -22.8586370928634 | etot = -18.1979762303218 +556000 ekin = 2.29372548723881 | erot = 2.58079244425137 | epot = -22.9103117359013 | etot = -18.0357938044111 +557000 ekin = 2.83941059371958 | erot = 1.46630907998336 | epot = -22.9934681858733 | etot = -18.6877485121704 +558000 ekin = 2.74456573812684 | erot = 2.01705053511004 | epot = -23.0249165386548 | etot = -18.263300265418 +559000 ekin = 3.32001639007045 | erot = 2.33065957496589 | epot = -23.0702860514081 | etot = -17.4196100863717 +560000 ekin = 3.06548847901962 | erot = 2.32403726670831 | epot = -23.0562195399467 | etot = -17.6666937942187 +561000 ekin = 2.86648091511123 | erot = 2.08496682915783 | epot = -22.9734465855435 | etot = -18.0219988412745 +562000 ekin = 3.27266742525966 | erot = 2.5148755055394 | epot = -22.8741285027176 | etot = -17.0865855719185 +563000 ekin = 2.66038974520286 | erot = 1.64110018949295 | epot = -22.8474543828021 | etot = -18.5459644481063 +564000 ekin = 2.80468636683463 | erot = 2.52664241131886 | epot = -22.8018617517494 | etot = -17.4705329735959 +565000 ekin = 2.64616861412633 | erot = 2.04566022999095 | epot = -22.7506810734506 | etot = -18.0588522293334 +566000 ekin = 2.31863979249599 | erot = 2.17936618392302 | epot = -22.753817383677 | etot = -18.255811407258 +567000 ekin = 1.93243531435252 | erot = 2.8201914219892 | epot = -22.7091974553673 | etot = -17.9565707190256 +568000 ekin = 2.20145087944368 | erot = 2.21735208955968 | epot = -22.7289431019428 | etot = -18.3101401329394 +569000 ekin = 2.47195478734592 | erot = 2.65975337798175 | epot = -22.6704691958401 | etot = -17.5387610305124 +570000 ekin = 2.43702231300343 | erot = 1.88676767986218 | epot = -22.6634145438588 | etot = -18.3396245509932 +571000 ekin = 2.89036429172333 | erot = 2.95615513706037 | epot = -22.6566784173206 | etot = -16.8101589885369 +572000 ekin = 1.93616423502164 | erot = 3.77280866215609 | epot = -22.6161904936583 | etot = -16.9072175964806 +573000 ekin = 2.40449703945409 | erot = 2.31309419006005 | epot = -22.592333216152 | etot = -17.8747419866379 +574000 ekin = 1.69163306749095 | erot = 2.32935369197413 | epot = -22.6465956635078 | etot = -18.6256089040427 +575000 ekin = 1.84139068594293 | erot = 1.86447317795677 | epot = -22.7237799324543 | etot = -19.0179160685546 +576000 ekin = 3.22131124370819 | erot = 2.95816228283025 | epot = -22.6715615977237 | etot = -16.4920880711853 +577000 ekin = 2.86651980816624 | erot = 2.88003300402859 | epot = -22.6040632784101 | etot = -16.8575104662152 +578000 ekin = 2.38036632496091 | erot = 2.76701770395377 | epot = -22.3994142750986 | etot = -17.2520302461839 +579000 ekin = 2.40092915325622 | erot = 1.9941192489901 | epot = -22.2419585433873 | etot = -17.846910141141 +580000 ekin = 2.62012657675686 | erot = 1.97778552777916 | epot = -22.0959374453144 | etot = -17.4980253407783 +581000 ekin = 2.04604501901225 | erot = 3.02029740769394 | epot = -21.969203567202 | etot = -16.9028611404958 +582000 ekin = 2.17538959702762 | erot = 3.10891247706868 | epot = -21.8431272977465 | etot = -16.5588252236502 +583000 ekin = 2.1277994052252 | erot = 2.71423548986473 | epot = -21.8070587526078 | etot = -16.9650238575179 +584000 ekin = 2.99172160795183 | erot = 2.61848378659144 | epot = -21.79936869936 | etot = -16.1891633048167 +585000 ekin = 2.41567815843635 | erot = 2.49971455295247 | epot = -21.7559519530568 | etot = -16.840559241668 +586000 ekin = 3.5784340003808 | erot = 1.99027982649426 | epot = -21.7770294519877 | etot = -16.2083156251126 +587000 ekin = 3.53538631245293 | erot = 1.96660128703793 | epot = -21.754918588089 | etot = -16.2529309885981 +588000 ekin = 2.80370665446806 | erot = 1.58935491344442 | epot = -21.7265541827784 | etot = -17.3334926148659 +589000 ekin = 2.31177964330664 | erot = 2.19607744710081 | epot = -21.7746975125222 | etot = -17.2668404221147 +590000 ekin = 2.5714466329988 | erot = 1.71442868035276 | epot = -21.7777302960456 | etot = -17.491854982694 +591000 ekin = 1.90022629380971 | erot = 3.80795912333789 | epot = -21.8668982157977 | etot = -16.1587127986501 +592000 ekin = 2.10279882895952 | erot = 2.85583901759444 | epot = -21.9108757117546 | etot = -16.9522378652007 +593000 ekin = 1.66307844177278 | erot = 2.45945798543616 | epot = -21.9477120734663 | etot = -17.8251756462574 +594000 ekin = 1.85147702439684 | erot = 2.37601059124117 | epot = -22.0726279896574 | etot = -17.8451403740194 +595000 ekin = 1.62809593102861 | erot = 2.1376140673132 | epot = -22.2629667751952 | etot = -18.4972567768534 +596000 ekin = 1.85098827042652 | erot = 1.55279926082377 | epot = -22.3598865590345 | etot = -18.9560990277842 +597000 ekin = 2.21895198056269 | erot = 2.31253848766694 | epot = -22.4199578312546 | etot = -17.8884673630249 +598000 ekin = 1.87160565114506 | erot = 3.0277507704973 | epot = -22.4911453410919 | etot = -17.5917889194496 +599000 ekin = 2.84158802287444 | erot = 2.1920185610572 | epot = -22.5193833279106 | etot = -17.4857767439789 +600000 ekin = 2.63818657196383 | erot = 2.13278760870029 | epot = -22.4344536662284 | etot = -17.6634794855643 +601000 ekin = 2.95993107274926 | erot = 3.20885509956692 | epot = -22.3072696496284 | etot = -16.1384834773122 +602000 ekin = 2.94299398558342 | erot = 2.68013224377472 | epot = -22.2188520758353 | etot = -16.5957258464772 +603000 ekin = 2.59660369946999 | erot = 2.70989416331592 | epot = -22.1609733489959 | etot = -16.85447548621 +604000 ekin = 1.79240933557438 | erot = 2.1163931677418 | epot = -22.191830604205 | etot = -18.2830281008888 +605000 ekin = 1.83069958852698 | erot = 2.27958589555072 | epot = -22.223893707794 | etot = -18.1136082237163 +606000 ekin = 2.33186424204054 | erot = 2.19630763210353 | epot = -22.1677269529972 | etot = -17.6395550788531 +607000 ekin = 2.71182931402141 | erot = 2.97109858003922 | epot = -22.1521845558164 | etot = -16.4692566617558 +608000 ekin = 2.41997749037237 | erot = 2.41608876723459 | epot = -22.1090787304487 | etot = -17.2730124728417 +609000 ekin = 1.88827272588068 | erot = 2.63293672960969 | epot = -21.998471393382 | etot = -17.4772619378917 +610000 ekin = 3.00352553825308 | erot = 2.17715232945663 | epot = -21.921125149498 | etot = -16.7404472817883 +611000 ekin = 2.45802371980552 | erot = 2.74758446810105 | epot = -21.9175611897393 | etot = -16.7119530018327 +612000 ekin = 2.52205492882348 | erot = 2.13390999483971 | epot = -21.952922358004 | etot = -17.2969574343408 +613000 ekin = 3.0366403087624 | erot = 2.11840093313595 | epot = -22.0002186117394 | etot = -16.8451773698411 +614000 ekin = 2.28547905389303 | erot = 3.00549626246339 | epot = -22.0746950370029 | etot = -16.7837197206465 +615000 ekin = 1.68496895203681 | erot = 2.6238974067784 | epot = -22.0312524650619 | etot = -17.7223861062467 +616000 ekin = 1.93869933628639 | erot = 2.84243572789263 | epot = -22.0598022720905 | etot = -17.2786672079115 +617000 ekin = 2.16688154116712 | erot = 2.51660309412659 | epot = -22.0580971291184 | etot = -17.3746124938247 +618000 ekin = 3.09921969264655 | erot = 2.74549226450141 | epot = -22.0155339259629 | etot = -16.1708219688149 +619000 ekin = 3.43177694169698 | erot = 2.12198343059748 | epot = -21.986089674814 | etot = -16.4323293025195 +620000 ekin = 4.28772375093259 | erot = 2.22706390062221 | epot = -21.9590250230057 | etot = -15.4442373714509 +621000 ekin = 3.0817377949309 | erot = 2.5715302712226 | epot = -21.9009729000649 | etot = -16.2477048339114 +622000 ekin = 2.73165859080048 | erot = 2.62811367428178 | epot = -21.8396158670716 | etot = -16.4798436019893 +623000 ekin = 2.85443766883212 | erot = 2.89934248449797 | epot = -21.6835451183467 | etot = -15.9297649650166 +624000 ekin = 2.03264036935949 | erot = 3.41736745424461 | epot = -21.5163207310271 | etot = -16.066312907423 +625000 ekin = 2.93853121772536 | erot = 2.67773115439888 | epot = -21.3838363274969 | etot = -15.7675739553726 +626000 ekin = 2.62777924734508 | erot = 2.18162282576041 | epot = -21.3730333234904 | etot = -16.5636312503849 +627000 ekin = 2.31990667522995 | erot = 2.39482401666938 | epot = -21.4354987061654 | etot = -16.7207680142661 +628000 ekin = 2.22203953187498 | erot = 2.76412791129531 | epot = -21.5952632825804 | etot = -16.6090958394101 +629000 ekin = 2.21775645889425 | erot = 1.98065436363089 | epot = -21.7562971185524 | etot = -17.5578862960273 +630000 ekin = 2.47359866092386 | erot = 2.13925319586019 | epot = -21.7758191809316 | etot = -17.1629673241476 +631000 ekin = 2.05051856532003 | erot = 1.79291928253663 | epot = -21.7853759251476 | etot = -17.9419380772909 +632000 ekin = 1.64850143430096 | erot = 3.28395498862858 | epot = -21.8317536045469 | etot = -16.8992971816173 +633000 ekin = 2.35005689695082 | erot = 2.3390788040001 | epot = -21.9523909247055 | etot = -17.2632552237546 +634000 ekin = 2.35693540441333 | erot = 2.46483135146881 | epot = -22.0188246134313 | etot = -17.1970578575491 +635000 ekin = 1.98898390231468 | erot = 3.3707265296603 | epot = -22.0674825033302 | etot = -16.7077720713553 +636000 ekin = 2.50980012291046 | erot = 2.48689559173921 | epot = -22.0698487955046 | etot = -17.073153080855 +637000 ekin = 2.77498878878958 | erot = 2.80713853773056 | epot = -21.9907400151913 | etot = -16.4086126886711 +638000 ekin = 2.43806293105884 | erot = 2.79004417520011 | epot = -22.0575076323657 | etot = -16.8294005261068 +639000 ekin = 1.88083948877533 | erot = 2.09676394462429 | epot = -22.048310763883 | etot = -18.0707073304834 +640000 ekin = 2.08188388766029 | erot = 3.35897660071801 | epot = -21.9960574959824 | etot = -16.5551970076041 +641000 ekin = 2.09182696029806 | erot = 2.24096762672331 | epot = -22.0953763111483 | etot = -17.7625817241269 +642000 ekin = 2.29622874060124 | erot = 2.6949832870016 | epot = -22.151409557085 | etot = -17.1601975294822 +643000 ekin = 2.73569648066616 | erot = 2.20073493313118 | epot = -22.0949564882595 | etot = -17.1585250744621 +644000 ekin = 2.8774767032651 | erot = 3.41751476954418 | epot = -22.1298161092011 | etot = -15.8348246363918 +645000 ekin = 2.4290925856966 | erot = 2.10618409243776 | epot = -22.0667334414767 | etot = -17.5314567633423 +646000 ekin = 2.69467422761642 | erot = 1.80008229703286 | epot = -21.8974158987303 | etot = -17.402659374081 +647000 ekin = 2.50876501618975 | erot = 2.02696268329777 | epot = -21.7872910341098 | etot = -17.2515633346223 +648000 ekin = 2.30426131969587 | erot = 1.6458501532655 | epot = -21.8921456933826 | etot = -17.9420342204213 +649000 ekin = 2.59259139367702 | erot = 1.74799625276216 | epot = -22.0338111702567 | etot = -17.6932235238175 +650000 ekin = 2.70418822875775 | erot = 2.18747773876972 | epot = -22.1379356884042 | etot = -17.2462697208768 +651000 ekin = 2.13264787236381 | erot = 3.27713220231 | epot = -22.2140357553834 | etot = -16.8042556807096 +652000 ekin = 2.3441787788075 | erot = 2.31061064519192 | epot = -22.2512463247192 | etot = -17.5964569007197 +653000 ekin = 2.0783895005922 | erot = 2.15412898001082 | epot = -22.2780657745064 | etot = -18.0455472939034 +654000 ekin = 2.30897991961162 | erot = 1.85124051868153 | epot = -22.3104418685982 | etot = -18.150221430305 +655000 ekin = 2.12106061544383 | erot = 1.78500189152084 | epot = -22.2852988882964 | etot = -18.3792363813318 +656000 ekin = 2.4735695444961 | erot = 2.3420013127236 | epot = -22.2660003992253 | etot = -17.4504295420056 +657000 ekin = 2.49468968638545 | erot = 2.86409627910532 | epot = -22.2925124601966 | etot = -16.9337264947059 +658000 ekin = 2.49656210866705 | erot = 2.87057420343463 | epot = -22.2700281258802 | etot = -16.9028918137786 +659000 ekin = 3.4002230119036 | erot = 2.78079262685479 | epot = -22.1392014132181 | etot = -15.9581857744598 +660000 ekin = 2.71468183951524 | erot = 2.00084154317764 | epot = -22.0088760160501 | etot = -17.2933526333572 +661000 ekin = 2.22564214621743 | erot = 2.53966313147986 | epot = -21.8739603827229 | etot = -17.1086551050257 +662000 ekin = 2.02829181839209 | erot = 2.53975139691216 | epot = -21.8209028819505 | etot = -17.2528596666463 +663000 ekin = 2.23525378228906 | erot = 2.31366678132105 | epot = -21.7767349910666 | etot = -17.2278144274565 +664000 ekin = 2.34360790891041 | erot = 1.86434304281456 | epot = -21.6752271215873 | etot = -17.4672761698624 +665000 ekin = 2.6131782266455 | erot = 2.2942197715156 | epot = -21.6042046109401 | etot = -16.696806612779 +666000 ekin = 1.62393527088755 | erot = 2.31134155882296 | epot = -21.5004119311113 | etot = -17.5651351014008 +667000 ekin = 1.67276637494452 | erot = 2.8234547562148 | epot = -21.4092484100762 | etot = -16.9130272789169 +668000 ekin = 2.49690543622955 | erot = 3.27659348221062 | epot = -21.2758920536656 | etot = -15.5023931352255 +669000 ekin = 1.62806554113038 | erot = 2.65931770046313 | epot = -21.2000245357891 | etot = -16.9126412941955 +670000 ekin = 2.23977376187302 | erot = 2.6095972175341 | epot = -21.1325862484852 | etot = -16.2832152690781 +671000 ekin = 2.28188801168356 | erot = 2.16305917244004 | epot = -21.0881674881013 | etot = -16.6432203039777 +672000 ekin = 1.98109020838353 | erot = 1.6545553737063 | epot = -21.0064866117102 | etot = -17.3708410296204 +673000 ekin = 1.94244230895293 | erot = 2.07625571526623 | epot = -20.9829498347911 | etot = -16.964251810572 +674000 ekin = 2.13730353222164 | erot = 2.16737069376511 | epot = -21.0214974795938 | etot = -16.716823253607 +675000 ekin = 2.0738264400087 | erot = 2.48606196350775 | epot = -21.0590224845651 | etot = -16.4991340810486 +676000 ekin = 2.45892166960283 | erot = 2.79866228976047 | epot = -21.091647649138 | etot = -15.8340636897747 +677000 ekin = 2.20625727487218 | erot = 2.63108770232727 | epot = -21.1176354388896 | etot = -16.2802904616901 +678000 ekin = 2.15213590782194 | erot = 2.79904006113487 | epot = -21.0140734470396 | etot = -16.0628974780828 +679000 ekin = 2.18343356480304 | erot = 2.18490396550911 | epot = -20.9181838430532 | etot = -16.549846312741 +680000 ekin = 2.10821203830737 | erot = 2.68505727915271 | epot = -20.9461225832237 | etot = -16.1528532657636 +681000 ekin = 2.19096880009954 | erot = 1.84583521880628 | epot = -21.049747832921 | etot = -17.0129438140152 +682000 ekin = 3.05384884549289 | erot = 2.40296404987894 | epot = -21.0557501140049 | etot = -15.5989372186331 +683000 ekin = 2.86746710745163 | erot = 2.09710011404619 | epot = -21.0757665962385 | etot = -16.1111993747407 +684000 ekin = 1.99137037242252 | erot = 2.9957171615915 | epot = -21.113690638146 | etot = -16.126603104132 +685000 ekin = 1.5741328626647 | erot = 2.03056483786644 | epot = -21.1261282639781 | etot = -17.5214305634469 +686000 ekin = 2.37471898314499 | erot = 2.54238213977475 | epot = -21.1270745420036 | etot = -16.2099734190839 +687000 ekin = 1.90729058124661 | erot = 2.87801884923459 | epot = -21.1165743035804 | etot = -16.3312648730992 +688000 ekin = 2.62048299874671 | erot = 2.25003931366163 | epot = -21.0986223733053 | etot = -16.228100060897 +689000 ekin = 2.68144410783034 | erot = 2.65050786826928 | epot = -21.2128570731653 | etot = -15.8809050970657 +690000 ekin = 2.57020917801037 | erot = 2.48157927371166 | epot = -21.3777687615583 | etot = -16.3259803098363 +691000 ekin = 2.19847693909567 | erot = 2.52609380111695 | epot = -21.4850476477408 | etot = -16.7604769075282 +692000 ekin = 2.34330258125554 | erot = 3.25002655945746 | epot = -21.4986374232228 | etot = -15.9053082825098 +693000 ekin = 2.29392126490893 | erot = 3.00689891870992 | epot = -21.5194889284254 | etot = -16.2186687448065 +694000 ekin = 2.65812969336117 | erot = 2.58735606777937 | epot = -21.7321648892945 | etot = -16.4866791281539 +695000 ekin = 2.4316162204446 | erot = 1.19791474341253 | epot = -21.9242547697609 | etot = -18.2947238059037 +696000 ekin = 1.81693709897036 | erot = 1.47023542418153 | epot = -21.8934819532786 | etot = -18.6063094301267 +697000 ekin = 2.39493869239631 | erot = 2.11395689699314 | epot = -21.9285847092192 | etot = -17.4196891198297 +698000 ekin = 2.35958906151814 | erot = 1.92876427029827 | epot = -22.0159711481531 | etot = -17.7276178163367 +699000 ekin = 2.48368136666702 | erot = 2.56159396613047 | epot = -22.0103910104183 | etot = -16.9651156776208 +700000 ekin = 2.1450801922911 | erot = 2.29917908979014 | epot = -21.922109394496 | etot = -17.4778501124148 +701000 ekin = 2.1745638313557 | erot = 2.20111278634863 | epot = -21.8156387421437 | etot = -17.4399621244394 +702000 ekin = 1.56478756336654 | erot = 2.01119937519508 | epot = -21.7778672436792 | etot = -18.2018803051176 +703000 ekin = 2.06132778292139 | erot = 2.17314611223241 | epot = -21.7930054701539 | etot = -17.5585315750001 +704000 ekin = 2.81983493340982 | erot = 1.94305987211435 | epot = -21.8114535861206 | etot = -17.0485587805964 +705000 ekin = 2.82055978010065 | erot = 2.18251946343581 | epot = -21.766252843205 | etot = -16.7631735996685 +706000 ekin = 1.98110988281637 | erot = 2.32695112193058 | epot = -21.78040819482 | etot = -17.4723471900731 +707000 ekin = 1.91160206821925 | erot = 2.05897248195774 | epot = -21.833053672666 | etot = -17.862479122489 +708000 ekin = 2.49797260430835 | erot = 2.18514664814829 | epot = -21.8432772467022 | etot = -17.1601579942456 +709000 ekin = 2.86869907833219 | erot = 2.56795355151628 | epot = -21.8927607091555 | etot = -16.456108079307 +710000 ekin = 2.19600917748735 | erot = 2.26596247481176 | epot = -21.8688086872618 | etot = -17.4068370349627 +711000 ekin = 2.34017154985874 | erot = 1.44618662245857 | epot = -21.9060063017349 | etot = -18.1196481294176 +712000 ekin = 2.571626566146 | erot = 2.28694259963336 | epot = -22.0214699153591 | etot = -17.1629007495797 +713000 ekin = 1.98520968446438 | erot = 2.33486849904896 | epot = -22.1149578958933 | etot = -17.7948797123799 +714000 ekin = 2.59962138344223 | erot = 2.10724318046303 | epot = -22.1786558411969 | etot = -17.4717912772916 +715000 ekin = 2.4195410390622 | erot = 3.74883662346075 | epot = -22.1475942949397 | etot = -15.9792166324167 +716000 ekin = 2.84279313896907 | erot = 2.86022834631577 | epot = -22.0565535101519 | etot = -16.3535320248671 +717000 ekin = 3.44629592734909 | erot = 3.22665808286196 | epot = -21.9609198250287 | etot = -15.2879658148176 +718000 ekin = 3.10244803746594 | erot = 3.95040927490044 | epot = -21.8593081248118 | etot = -14.8064508124454 +719000 ekin = 2.37775253377205 | erot = 2.95612290233182 | epot = -21.8454876437379 | etot = -16.511612207634 +720000 ekin = 2.21232762300396 | erot = 3.13525351489473 | epot = -21.8232438423991 | etot = -16.4756627045004 +721000 ekin = 1.69400550933915 | erot = 2.23173955948197 | epot = -21.7326772937498 | etot = -17.8069322249286 +722000 ekin = 1.90042078179571 | erot = 2.80431814967802 | epot = -21.7394766818033 | etot = -17.0347377503296 +723000 ekin = 2.36468467929204 | erot = 2.56344225093691 | epot = -21.6720290892733 | etot = -16.7439021590444 +724000 ekin = 1.73517505640396 | erot = 2.45263100900798 | epot = -21.6468054707964 | etot = -17.4589994053844 +725000 ekin = 2.29142999435738 | erot = 2.94537439813943 | epot = -21.7063452187228 | etot = -16.4695408262259 +726000 ekin = 1.63432825555556 | erot = 2.30396244675118 | epot = -21.7456114234691 | etot = -17.8073207211624 +727000 ekin = 2.48133238220639 | erot = 3.20400739682796 | epot = -21.7806560741677 | etot = -16.0953162951334 +728000 ekin = 2.22757813298303 | erot = 2.16464177499475 | epot = -21.7790073705306 | etot = -17.3867874625529 +729000 ekin = 1.89754664123238 | erot = 1.65708384447828 | epot = -21.818793017262 | etot = -18.2641625315513 +730000 ekin = 1.81104622151894 | erot = 2.15772480190845 | epot = -21.8166979693399 | etot = -17.8479269459125 +731000 ekin = 2.20035848812534 | erot = 2.984094437949 | epot = -21.7770198662085 | etot = -16.5925669401341 +732000 ekin = 2.43533262071618 | erot = 2.2714682081237 | epot = -21.6795793034593 | etot = -16.9727784746194 +733000 ekin = 3.07400414774412 | erot = 2.56794551470528 | epot = -21.7282232978635 | etot = -16.0862736354141 +734000 ekin = 2.38495425977383 | erot = 2.02723577856807 | epot = -21.7862523639798 | etot = -17.3740623256379 +735000 ekin = 2.14308578867868 | erot = 1.55617115431814 | epot = -21.8355194712534 | etot = -18.1362625282566 +736000 ekin = 2.14719637814141 | erot = 3.43682718130883 | epot = -21.9432003809582 | etot = -16.359176821508 +737000 ekin = 1.74871923076117 | erot = 3.58265582775873 | epot = -21.961923642904 | etot = -16.6305485843841 +738000 ekin = 2.04024583543123 | erot = 2.50826561687817 | epot = -21.9946639190404 | etot = -17.446152466731 +739000 ekin = 1.85177899677126 | erot = 2.20064138018375 | epot = -22.0123052281368 | etot = -17.9598848511818 +740000 ekin = 2.83857272073312 | erot = 2.79134975714448 | epot = -22.0279140396377 | etot = -16.39799156176 +741000 ekin = 2.46635495152007 | erot = 2.9103294596823 | epot = -22.0794124202159 | etot = -16.7027280090136 +742000 ekin = 2.71465468895042 | erot = 3.27392339093581 | epot = -22.2079531631203 | etot = -16.2193750832341 +743000 ekin = 2.22475007867544 | erot = 3.21169489639582 | epot = -22.3366771138424 | etot = -16.9002321387711 +744000 ekin = 2.01249089419451 | erot = 3.77628990094158 | epot = -22.4195693816618 | etot = -16.6307885865257 +745000 ekin = 3.1550015757828 | erot = 2.315867165247 | epot = -22.4039856366928 | etot = -16.933116895663 +746000 ekin = 2.9760064146713 | erot = 2.63068823711827 | epot = -22.3618535919292 | etot = -16.7551589401397 +747000 ekin = 2.34106182302225 | erot = 2.04664398645464 | epot = -22.354695038859 | etot = -17.9669892293821 +748000 ekin = 2.37138666208783 | erot = 2.40542984904221 | epot = -22.3895155133383 | etot = -17.6126990022083 +749000 ekin = 2.06138370471239 | erot = 2.76626854206187 | epot = -22.3750763140021 | etot = -17.5474240672278 +750000 ekin = 1.64672066604894 | erot = 2.38347386235118 | epot = -22.4369940886927 | etot = -18.4067995602926 +751000 ekin = 1.78177119419735 | erot = 2.81833680350818 | epot = -22.5257071681888 | etot = -17.9255991704833 +752000 ekin = 1.34818171721257 | erot = 1.45846043808637 | epot = -22.6018348796366 | etot = -19.7951927243377 +753000 ekin = 1.87655795218726 | erot = 2.45353295142028 | epot = -22.5520612881159 | etot = -18.2219703845083 +754000 ekin = 1.74975840903648 | erot = 2.74283699647828 | epot = -22.4634749655138 | etot = -17.9708795599991 +755000 ekin = 2.42034607898545 | erot = 2.41190491839854 | epot = -22.3898060492349 | etot = -17.5575550518509 +756000 ekin = 1.85451473741877 | erot = 2.78171703843177 | epot = -22.3128363094556 | etot = -17.6766045336051 +757000 ekin = 1.97510746852342 | erot = 2.51748911462571 | epot = -22.1174762043225 | etot = -17.6248796211734 +758000 ekin = 1.22903408000892 | erot = 2.60716879638028 | epot = -21.9785553297124 | etot = -18.1423524533232 +759000 ekin = 2.21600197663295 | erot = 1.43977874856212 | epot = -22.1451816653321 | etot = -18.4894009401371 +760000 ekin = 2.68031518877979 | erot = 2.41730519207617 | epot = -22.2523665710424 | etot = -17.1547461901865 +761000 ekin = 2.17596592269854 | erot = 2.27182574078646 | epot = -22.3278934724238 | etot = -17.8801018089388 +762000 ekin = 2.18672258558963 | erot = 1.66841951917867 | epot = -22.3560817096941 | etot = -18.5009396049258 +763000 ekin = 2.45624456911328 | erot = 3.353199087397 | epot = -22.4226856635722 | etot = -16.6132420070619 +764000 ekin = 2.82991156680043 | erot = 2.78772749955354 | epot = -22.4168769890428 | etot = -16.7992379226888 +765000 ekin = 1.82695315748762 | erot = 2.76260899367527 | epot = -22.3180874182918 | etot = -17.7285252671289 +766000 ekin = 2.64718727066684 | erot = 2.30809984362825 | epot = -22.1747973384657 | etot = -17.2195102241706 +767000 ekin = 2.57546948652102 | erot = 2.85622460559127 | epot = -22.0792338208857 | etot = -16.6475397287734 +768000 ekin = 1.86461408985655 | erot = 2.77026783876655 | epot = -22.0997460179139 | etot = -17.4648640892908 +769000 ekin = 2.39719072886598 | erot = 2.30714111472591 | epot = -22.1774105238745 | etot = -17.4730786802827 +770000 ekin = 2.47072108127125 | erot = 3.23258521636165 | epot = -22.2814001434105 | etot = -16.5780938457776 +771000 ekin = 2.33036519398503 | erot = 2.29089498051982 | epot = -22.3195270405423 | etot = -17.6982668660374 +772000 ekin = 2.26183241289834 | erot = 3.00933524584073 | epot = -22.4177530473637 | etot = -17.1465853886246 +773000 ekin = 2.23430073882848 | erot = 1.82006063686398 | epot = -22.4857511691573 | etot = -18.4313897934648 +774000 ekin = 2.82253641499965 | erot = 2.20426049452907 | epot = -22.4768371725758 | etot = -17.4500402630471 +775000 ekin = 1.80826097265228 | erot = 1.8594330353803 | epot = -22.4067702410985 | etot = -18.7390762330659 +776000 ekin = 1.40036201749763 | erot = 3.15425759738852 | epot = -22.3648422416548 | etot = -17.8102226267687 +777000 ekin = 1.64191168277988 | erot = 2.80572311301618 | epot = -22.2758078856404 | etot = -17.8281730898443 +778000 ekin = 1.48568750761886 | erot = 2.23411617896699 | epot = -22.2807840878112 | etot = -18.5609804012253 +779000 ekin = 1.86180462326533 | erot = 1.89442532300483 | epot = -22.3101851282869 | etot = -18.5539551820167 +780000 ekin = 1.70083326144506 | erot = 2.31232836878966 | epot = -22.368088335214 | etot = -18.3549267049793 +781000 ekin = 2.10015890171884 | erot = 2.56021799860011 | epot = -22.4467515624801 | etot = -17.7863746621612 +782000 ekin = 2.56555999292579 | erot = 1.95862112685967 | epot = -22.3484071481452 | etot = -17.8242260283597 +783000 ekin = 2.16519753597492 | erot = 2.88346819560595 | epot = -22.2452576468217 | etot = -17.1965919152409 +784000 ekin = 2.82020985681265 | erot = 2.22817695283317 | epot = -22.2217547403593 | etot = -17.1733679307135 +785000 ekin = 3.11754466459225 | erot = 2.90955325829367 | epot = -22.2354545908828 | etot = -16.2083566679969 +786000 ekin = 2.79942218761003 | erot = 3.42875764975157 | epot = -22.250592498505 | etot = -16.0224126611434 +787000 ekin = 2.38458676493535 | erot = 3.01099796177293 | epot = -22.1654452152169 | etot = -16.7698604885087 +788000 ekin = 1.98626456977422 | erot = 2.00275328811937 | epot = -22.1112200648967 | etot = -18.1222022070031 +789000 ekin = 2.44233063979376 | erot = 2.28313889802901 | epot = -22.0447230803812 | etot = -17.3192535425585 +790000 ekin = 3.54880462493947 | erot = 2.80770271341156 | epot = -21.9679846446661 | etot = -15.6114773063151 +791000 ekin = 3.07908349792595 | erot = 2.4183569461896 | epot = -21.9560607901314 | etot = -16.4586203460158 +792000 ekin = 3.91821329297348 | erot = 1.97340936537895 | epot = -21.8852423103708 | etot = -15.9936196520184 +793000 ekin = 2.24372361561433 | erot = 2.58378808209984 | epot = -21.7746367758897 | etot = -16.9471250781755 +794000 ekin = 2.14759663301018 | erot = 2.45362282428674 | epot = -21.6057162069285 | etot = -17.0044967496316 +795000 ekin = 1.62843452575834 | erot = 2.41204885281414 | epot = -21.4428571758252 | etot = -17.4023737972527 +796000 ekin = 2.20611316383669 | erot = 2.13895899282881 | epot = -21.3315860267741 | etot = -16.9865138701086 +797000 ekin = 1.8301274808806 | erot = 1.99903093547351 | epot = -21.3391948873385 | etot = -17.5100364709844 +798000 ekin = 2.25726523935456 | erot = 2.51247281070767 | epot = -21.3769575532967 | etot = -16.6072195032345 +799000 ekin = 1.90933563327017 | erot = 2.87396619489344 | epot = -21.3621013619625 | etot = -16.5787995337988 +800000 ekin = 2.16791860235721 | erot = 2.34759279016547 | epot = -21.2767357657464 | etot = -16.7612243732237 +801000 ekin = 1.87657888051436 | erot = 1.64443435892708 | epot = -21.1205442749523 | etot = -17.5995310355109 +802000 ekin = 2.22680112501959 | erot = 2.21115076271302 | epot = -21.0075202165858 | etot = -16.5695683288532 +803000 ekin = 2.68720281674732 | erot = 1.9055828700456 | epot = -20.9783230569545 | etot = -16.3855373701615 +804000 ekin = 2.34742553306287 | erot = 2.89589931482196 | epot = -20.9208915085851 | etot = -15.6775666607002 +805000 ekin = 1.76090854918944 | erot = 2.71265295620197 | epot = -20.7896819578332 | etot = -16.3161204524417 +806000 ekin = 1.7462870636756 | erot = 2.0675335773069 | epot = -20.7361496593739 | etot = -16.9223290183914 +807000 ekin = 1.56796585063504 | erot = 1.70424554994442 | epot = -20.7915009374418 | etot = -17.5192895368624 +808000 ekin = 2.1089079867654 | erot = 2.39841171836652 | epot = -20.8718914314634 | etot = -16.3645717263314 +809000 ekin = 2.64205233751098 | erot = 1.51708231521757 | epot = -20.860658338686 | etot = -16.7015236859574 +810000 ekin = 3.09559784865049 | erot = 2.66400816236668 | epot = -20.7931361339113 | etot = -15.0335301228942 +811000 ekin = 3.04444079406036 | erot = 3.63356452868707 | epot = -20.8528361945454 | etot = -14.174830871798 +812000 ekin = 2.15160129632237 | erot = 2.79692069084717 | epot = -20.9401885998277 | etot = -15.9916666126582 +813000 ekin = 2.1866812847642 | erot = 3.17352337049868 | epot = -21.140046139319 | etot = -15.7798414840561 +814000 ekin = 1.72120340413861 | erot = 2.99586512288056 | epot = -21.2431304413524 | etot = -16.5260619143332 +815000 ekin = 2.15308486059066 | erot = 2.27039729778303 | epot = -21.2454651427287 | etot = -16.821982984355 +816000 ekin = 2.70853368688568 | erot = 1.52116799452424 | epot = -21.261293152511 | etot = -17.0315914711011 +817000 ekin = 2.58931303514761 | erot = 2.58517904286731 | epot = -21.3952446820623 | etot = -16.2207526040474 +818000 ekin = 2.27857909894085 | erot = 2.24637345033467 | epot = -21.4314613483393 | etot = -16.9065087990638 +819000 ekin = 2.10638790580901 | erot = 3.01120037058918 | epot = -21.4323015928675 | etot = -16.3147133164693 +820000 ekin = 2.45664566148736 | erot = 2.7075790370773 | epot = -21.3792192523262 | etot = -16.2149945537616 +821000 ekin = 2.56775447201567 | erot = 2.5492984098592 | epot = -21.3164894306539 | etot = -16.199436548779 +822000 ekin = 3.57289533285904 | erot = 2.21052116492673 | epot = -21.2854519181088 | etot = -15.502035420323 +823000 ekin = 3.55319917858674 | erot = 2.72446531740647 | epot = -21.2720447371835 | etot = -14.9943802411903 +824000 ekin = 4.11549879731445 | erot = 3.29143140978184 | epot = -21.2030896509282 | etot = -13.7961594438319 +825000 ekin = 2.91512457403517 | erot = 3.47068683775168 | epot = -21.0609871292213 | etot = -14.6751757174345 +826000 ekin = 1.7163898925254 | erot = 1.97834164539342 | epot = -20.8767355772593 | etot = -17.1820040393405 +827000 ekin = 1.87677701795696 | erot = 2.56463384104522 | epot = -20.7854029227346 | etot = -16.3439920637325 +828000 ekin = 2.38062360557162 | erot = 2.54648236886784 | epot = -20.7050759849485 | etot = -15.7779700105091 +829000 ekin = 2.23108302894327 | erot = 1.78470720624501 | epot = -20.6073113475481 | etot = -16.5915211123598 +830000 ekin = 2.54725147866706 | erot = 2.32441333820119 | epot = -20.4877024469931 | etot = -15.6160376301249 +831000 ekin = 2.68575093093387 | erot = 2.09843530086498 | epot = -20.3759551828171 | etot = -15.5917689510182 +832000 ekin = 2.59940424582709 | erot = 2.00750749806411 | epot = -20.1908446114452 | etot = -15.583932867554 +833000 ekin = 2.42127651950715 | erot = 2.60529540830756 | epot = -20.078944485857 | etot = -15.0523725580422 +834000 ekin = 2.84384893680911 | erot = 2.32747318035689 | epot = -20.0706360897591 | etot = -14.8993139725931 +835000 ekin = 2.7678557540129 | erot = 2.75945454275209 | epot = -20.196580890927 | etot = -14.669270594162 +836000 ekin = 2.53473695255286 | erot = 2.86392788167815 | epot = -20.358210381663 | etot = -14.9595455474319 +837000 ekin = 1.73656397849906 | erot = 1.97461102829179 | epot = -20.4142699072864 | etot = -16.7030949004955 +838000 ekin = 1.97190242589771 | erot = 2.78134736415134 | epot = -20.4306923978834 | etot = -15.6774426078343 +839000 ekin = 1.96899626495587 | erot = 2.72126775666989 | epot = -20.4229760480712 | etot = -15.7327120264454 +840000 ekin = 1.7171072647053 | erot = 2.97405496575738 | epot = -20.5310188981682 | etot = -15.8398566677055 +841000 ekin = 2.84263223284519 | erot = 2.84805882649256 | epot = -20.7029997187952 | etot = -15.0123086594574 +842000 ekin = 2.60852389795254 | erot = 2.84079273136912 | epot = -20.7559161264561 | etot = -15.3065994971344 +843000 ekin = 2.05482516428399 | erot = 2.60168054731321 | epot = -20.7398205878817 | etot = -16.0833148762845 +844000 ekin = 1.55484491564895 | erot = 1.93946122833937 | epot = -20.793873895268 | etot = -17.2995677512796 +845000 ekin = 2.34415562398594 | erot = 2.33054915402977 | epot = -20.9292293378503 | etot = -16.2545245598346 +846000 ekin = 2.10828138543307 | erot = 2.31084128804075 | epot = -21.0208568932193 | etot = -16.6017342197455 +847000 ekin = 2.49792342883821 | erot = 2.62762350266534 | epot = -20.9870443583388 | etot = -15.8614974268353 +848000 ekin = 2.16881569142256 | erot = 1.47414765167355 | epot = -21.0272780430065 | etot = -17.3843146999104 +849000 ekin = 2.02577069067687 | erot = 2.48073789957305 | epot = -21.0548829559118 | etot = -16.5483743656619 +850000 ekin = 2.56121323608232 | erot = 2.68216361525941 | epot = -21.0531120198317 | etot = -15.80973516849 +851000 ekin = 2.18318825014005 | erot = 2.93699487251027 | epot = -21.072057934595 | etot = -15.9518748119447 +852000 ekin = 2.47242228011125 | erot = 2.47093974244847 | epot = -21.1036036708141 | etot = -16.1602416482544 +853000 ekin = 2.39779726435527 | erot = 2.98937612414091 | epot = -21.0464025867825 | etot = -15.6592291982864 +854000 ekin = 2.33702117267764 | erot = 2.85284252822427 | epot = -20.9556796853364 | etot = -15.7658159844345 +855000 ekin = 2.34760752254692 | erot = 2.06775496176188 | epot = -20.9732459823191 | etot = -16.5578834980103 +856000 ekin = 2.50439922073455 | erot = 2.74747347867824 | epot = -20.8640767421381 | etot = -15.6122040427253 +857000 ekin = 2.54554426380173 | erot = 3.02043559253138 | epot = -20.7373381265487 | etot = -15.1713582702156 +858000 ekin = 3.06972052097933 | erot = 2.1533020939209 | epot = -20.6779613423402 | etot = -15.45493872744 +859000 ekin = 2.85296234704364 | erot = 2.24390648873861 | epot = -20.6722067614218 | etot = -15.5753379256396 +860000 ekin = 2.81550228271929 | erot = 1.51851082884538 | epot = -20.6725383213113 | etot = -16.3385252097467 +861000 ekin = 2.27514176030031 | erot = 2.84648353799519 | epot = -20.6420712292961 | etot = -15.5204459310006 +862000 ekin = 2.9987675929355 | erot = 1.87057008174782 | epot = -20.6660164836296 | etot = -15.7966788089463 +863000 ekin = 2.82347853622627 | erot = 1.77874439342615 | epot = -20.7576165207476 | etot = -16.1553935910952 +864000 ekin = 2.92188345840032 | erot = 2.64334274850666 | epot = -20.9261206064404 | etot = -15.3608943995334 +865000 ekin = 3.33407052864803 | erot = 2.25520565932836 | epot = -21.0515135151698 | etot = -15.4622373271934 +866000 ekin = 2.86068791662345 | erot = 3.16201991362392 | epot = -21.1397264169455 | etot = -15.1170185866981 +867000 ekin = 2.74707401666422 | erot = 3.06797998358081 | epot = -21.1320468209182 | etot = -15.3169928206732 +868000 ekin = 2.19562503546865 | erot = 2.22513352423332 | epot = -21.0678608919895 | etot = -16.6471023322876 +869000 ekin = 2.92239622436426 | erot = 2.5008962182639 | epot = -21.0133576609085 | etot = -15.5900652182804 +870000 ekin = 2.48942591106965 | erot = 2.13034723792471 | epot = -20.996084603173 | etot = -16.3763114541786 +871000 ekin = 2.19159342044105 | erot = 2.37819238438806 | epot = -20.874805817807 | etot = -16.3050200129778 +872000 ekin = 1.55149762269136 | erot = 2.09773965219071 | epot = -20.8507483226038 | etot = -17.2015110477217 +873000 ekin = 1.39031919518734 | erot = 2.27780516445362 | epot = -20.9245661591995 | etot = -17.2564417995585 +874000 ekin = 1.41307234618125 | erot = 2.76889585749685 | epot = -21.0893130528338 | etot = -16.9073448491557 +875000 ekin = 1.1903759815938 | erot = 2.71897418399016 | epot = -21.2265810734678 | etot = -17.3172309078839 +876000 ekin = 1.81153308354558 | erot = 2.98976206981359 | epot = -21.2471086207564 | etot = -16.4458134673973 +877000 ekin = 2.36285714663855 | erot = 2.036005929661 | epot = -21.3279144058001 | etot = -16.9290513295006 +878000 ekin = 2.12543608141368 | erot = 1.75442210002794 | epot = -21.3225487572348 | etot = -17.4426905757932 +879000 ekin = 2.27283239224876 | erot = 2.70186511894803 | epot = -21.3124243745064 | etot = -16.3377268633096 +880000 ekin = 2.68477293779859 | erot = 2.77341018951834 | epot = -21.3544902274222 | etot = -15.8963071001053 +881000 ekin = 2.87581138753759 | erot = 2.33631707903057 | epot = -21.330399862467 | etot = -16.1182713958988 +882000 ekin = 2.3286795198909 | erot = 2.16799605433164 | epot = -21.25964008372 | etot = -16.7629645094974 +883000 ekin = 2.36016075059912 | erot = 1.97853915282771 | epot = -21.0668204006881 | etot = -16.7281204972613 +884000 ekin = 2.52365942577107 | erot = 2.24976084040446 | epot = -20.9653280828805 | etot = -16.191907816705 +885000 ekin = 2.84734342605207 | erot = 2.26485201008783 | epot = -20.9652017220512 | etot = -15.8530062859113 +886000 ekin = 3.18250292594555 | erot = 1.73451408298307 | epot = -21.0018071240468 | etot = -16.0847901151182 +887000 ekin = 2.68810301741898 | erot = 2.50208813779432 | epot = -21.0684744202113 | etot = -15.878283264998 +888000 ekin = 2.15240565341107 | erot = 2.83219210215604 | epot = -21.1767699295518 | etot = -16.1921721739847 +889000 ekin = 2.16923637104046 | erot = 2.20209706465088 | epot = -21.1021053306932 | etot = -16.7307718950019 +890000 ekin = 1.7855023510616 | erot = 2.98359580087557 | epot = -21.1862135178402 | etot = -16.4171153659031 +891000 ekin = 1.64893562703222 | erot = 2.27727861261825 | epot = -21.3185718288916 | etot = -17.3923575892411 +892000 ekin = 1.96573403811713 | erot = 2.36272783048894 | epot = -21.459073017988 | etot = -17.1306111493819 +893000 ekin = 1.79366158034469 | erot = 1.8414245936827 | epot = -21.5466572595161 | etot = -17.9115710854887 +894000 ekin = 2.81388625610773 | erot = 2.80751276121754 | epot = -21.653645549411 | etot = -16.0322465320857 +895000 ekin = 2.00720208466152 | erot = 2.75365533683677 | epot = -21.7495268499499 | etot = -16.9886694284516 +896000 ekin = 1.6504129469732 | erot = 2.56279209882525 | epot = -21.8921291347682 | etot = -17.6789240889697 +897000 ekin = 1.78028626356388 | erot = 2.35359760186793 | epot = -22.0277295687316 | etot = -17.8938457032998 +898000 ekin = 1.85084740655105 | erot = 2.39311858936893 | epot = -22.0484278013109 | etot = -17.804461805391 +899000 ekin = 1.66159541585127 | erot = 3.04237586636532 | epot = -21.9567167335553 | etot = -17.2527454513387 +900000 ekin = 2.15147578839776 | erot = 2.62380976965387 | epot = -21.9142539059027 | etot = -17.1389683478511 +901000 ekin = 2.41284637562283 | erot = 2.69705294858772 | epot = -21.9824283113928 | etot = -16.8725289871823 +902000 ekin = 2.57612159273654 | erot = 2.40607700278042 | epot = -21.9951115024172 | etot = -17.0129129069002 +903000 ekin = 2.40399270595578 | erot = 2.40563977691886 | epot = -22.0217108129385 | etot = -17.2120783300639 +904000 ekin = 1.99424328949364 | erot = 3.12247316074079 | epot = -22.0941051678023 | etot = -16.9773887175679 +905000 ekin = 2.45187750521127 | erot = 2.11892854013094 | epot = -22.0607781456761 | etot = -17.4899721003339 +906000 ekin = 2.69425177422441 | erot = 1.66991173750643 | epot = -22.0544281667485 | etot = -17.6902646550177 +907000 ekin = 2.57312994796075 | erot = 2.16897016056236 | epot = -22.0362779601713 | etot = -17.2941778516482 +908000 ekin = 2.96409406517859 | erot = 2.4024711800449 | epot = -22.0175634304182 | etot = -16.6509981851947 +909000 ekin = 3.12776536145526 | erot = 2.11994277048498 | epot = -22.0594136296836 | etot = -16.8117054977433 +910000 ekin = 2.92235459450191 | erot = 3.50321314826196 | epot = -22.1261319680945 | etot = -15.7005642253306 +911000 ekin = 1.85367265839013 | erot = 2.7340677155879 | epot = -22.1669720947937 | etot = -17.5792317208157 +912000 ekin = 2.6441002333698 | erot = 1.86322369928707 | epot = -22.1988213519214 | etot = -17.6914974192646 +913000 ekin = 2.46819903214737 | erot = 2.03086240531084 | epot = -22.3188294931139 | etot = -17.8197680556557 +914000 ekin = 2.0189364132938 | erot = 2.94279285834543 | epot = -22.3498562089308 | etot = -17.3881269372916 +915000 ekin = 2.82747738433327 | erot = 2.11633807308138 | epot = -22.3626846124428 | etot = -17.4188691550282 +916000 ekin = 2.54297245214782 | erot = 3.23310309863579 | epot = -22.4639551563544 | etot = -16.6878796055708 +917000 ekin = 2.317284459617 | erot = 2.24259984965456 | epot = -22.4622375561737 | etot = -17.9023532469021 +918000 ekin = 2.08741226822699 | erot = 2.05691148612588 | epot = -22.3736961837371 | etot = -18.2293724293842 +919000 ekin = 2.60375298745589 | erot = 2.38992198070848 | epot = -22.381600437649 | etot = -17.3879254694846 +920000 ekin = 3.21906968424263 | erot = 2.75034755110955 | epot = -22.4644247832706 | etot = -16.4950075479185 +921000 ekin = 2.67870624565115 | erot = 1.98396423697626 | epot = -22.5250790361652 | etot = -17.8624085535378 +922000 ekin = 1.43278887121421 | erot = 1.5212533647767 | epot = -22.5927230801778 | etot = -19.6386808441869 +923000 ekin = 1.69060624417004 | erot = 1.88306141910809 | epot = -22.6640058777009 | etot = -19.0903382144228 +924000 ekin = 2.14344220825837 | erot = 1.52268950055615 | epot = -22.6406273602344 | etot = -18.9744956514199 +925000 ekin = 2.26099137202492 | erot = 1.33050593263702 | epot = -22.5231436368656 | etot = -18.9316463322036 +926000 ekin = 2.00910763305932 | erot = 2.07375747532886 | epot = -22.4432067940419 | etot = -18.3603416856537 +927000 ekin = 2.53244780866363 | erot = 1.99782770480987 | epot = -22.5729932869624 | etot = -18.0427177734889 +928000 ekin = 2.57222338912656 | erot = 2.50502398255852 | epot = -22.7398443943546 | etot = -17.6625970226695 +929000 ekin = 2.6604125156482 | erot = 1.82856993040844 | epot = -22.7887212302343 | etot = -18.2997387841776 +930000 ekin = 2.41305450735431 | erot = 2.00588068310628 | epot = -22.8018421191433 | etot = -18.3829069286827 +931000 ekin = 3.02564328504603 | erot = 2.11587474765859 | epot = -22.7554011904621 | etot = -17.6138831577575 +932000 ekin = 2.345493847807 | erot = 1.88252953078422 | epot = -22.8017329710419 | etot = -18.5737095924506 +933000 ekin = 2.1694502869689 | erot = 2.85662500627744 | epot = -22.8226969360083 | etot = -17.796621642762 +934000 ekin = 2.17146721978253 | erot = 2.11951749144879 | epot = -22.863822849274 | etot = -18.5728381380427 +935000 ekin = 2.34458616912959 | erot = 2.23416576036772 | epot = -22.8574077017674 | etot = -18.2786557722701 +936000 ekin = 2.28175701976408 | erot = 2.53013652057632 | epot = -22.9767476232764 | etot = -18.164854082936 +937000 ekin = 2.30615675948239 | erot = 2.82847988543263 | epot = -23.0701138758201 | etot = -17.9354772309051 +938000 ekin = 2.44231188769576 | erot = 2.0074347584303 | epot = -23.1347662810948 | etot = -18.6850196349687 +939000 ekin = 2.97733385945386 | erot = 2.10203628017719 | epot = -23.1190097237646 | etot = -18.0396395841336 +940000 ekin = 3.7421677147709 | erot = 2.68152697601896 | epot = -23.0475806158046 | etot = -16.6238859250147 +941000 ekin = 3.11295236744588 | erot = 2.28688684379554 | epot = -22.9429748609955 | etot = -17.5431356497541 +942000 ekin = 3.46623937507365 | erot = 1.87520710821393 | epot = -22.9025531718167 | etot = -17.5611066885292 +943000 ekin = 3.79173660111055 | erot = 2.70947594186532 | epot = -22.8673682470227 | etot = -16.3661557040469 +944000 ekin = 2.65981718352589 | erot = 2.74921677045581 | epot = -22.8292657284419 | etot = -17.4202317744602 +945000 ekin = 2.54666185018866 | erot = 2.02257137114126 | epot = -22.723461570169 | etot = -18.154228348839 +946000 ekin = 2.4639439434652 | erot = 1.67047296565225 | epot = -22.5521488157529 | etot = -18.4177319066355 +947000 ekin = 2.40802147360554 | erot = 1.99436728079209 | epot = -22.4558507483505 | etot = -18.0534619939529 +948000 ekin = 3.53638943439814 | erot = 2.58008822568542 | epot = -22.320526737886 | etot = -16.2040490778025 +949000 ekin = 2.98836642878581 | erot = 2.43483192716865 | epot = -22.1062186298424 | etot = -16.6830202738879 +950000 ekin = 1.8506029036585 | erot = 3.01144415000371 | epot = -21.9461665434677 | etot = -17.0841194898055 +951000 ekin = 2.24126333899115 | erot = 2.360964782598 | epot = -21.903362150983 | etot = -17.3011340293938 +952000 ekin = 2.17635665089897 | erot = 1.66171020386367 | epot = -21.8837115918785 | etot = -18.0456447371159 +953000 ekin = 2.32438986511484 | erot = 1.96772774373572 | epot = -21.8620448131731 | etot = -17.5699272043226 +954000 ekin = 1.49063234940533 | erot = 3.34928565739799 | epot = -21.7945452107542 | etot = -16.9546272039509 +955000 ekin = 1.88418951039555 | erot = 2.69014814861619 | epot = -21.7200686498238 | etot = -17.1457309908121 +956000 ekin = 1.69291601426871 | erot = 2.1645662569751 | epot = -21.67000557149 | etot = -17.8125233002462 +957000 ekin = 1.73501465937615 | erot = 1.64299266035092 | epot = -21.6537546166965 | etot = -18.2757472969694 +958000 ekin = 1.60433119962989 | erot = 2.19178936617743 | epot = -21.6456701616229 | etot = -17.8495495958156 +959000 ekin = 2.59325237116392 | erot = 2.48228488776355 | epot = -21.6578286055141 | etot = -16.5822913465866 +960000 ekin = 2.55452313966818 | erot = 2.05772019404723 | epot = -21.6609487080123 | etot = -17.0487053742969 +961000 ekin = 2.2782724554851 | erot = 2.17961583407472 | epot = -21.6530067200073 | etot = -17.1951184304475 +962000 ekin = 1.6603646541701 | erot = 3.50991264012086 | epot = -21.6636215038227 | etot = -16.4933442095318 +963000 ekin = 1.98983107474213 | erot = 1.50487996807377 | epot = -21.607445249844 | etot = -18.1127342070281 +964000 ekin = 2.1801653377091 | erot = 2.29029841094579 | epot = -21.5573031984776 | etot = -17.0868394498227 +965000 ekin = 2.10786877123582 | erot = 2.32216595776003 | epot = -21.5484811250514 | etot = -17.1184463960556 +966000 ekin = 3.14104688246034 | erot = 3.41837947669167 | epot = -21.5824220489405 | etot = -15.0229956897885 +967000 ekin = 3.05692240987348 | erot = 2.17321453760644 | epot = -21.5249732131507 | etot = -16.2948362656708 +968000 ekin = 2.05076027636617 | erot = 2.141245653077 | epot = -21.4468841606018 | etot = -17.2548782311586 +969000 ekin = 2.21533565656662 | erot = 2.21730696558968 | epot = -21.3811315205225 | etot = -16.9484888983662 +970000 ekin = 2.44655838306382 | erot = 2.63914635686249 | epot = -21.3181700854761 | etot = -16.2324653455498 +971000 ekin = 2.47235597423318 | erot = 2.68612281916571 | epot = -21.3025617859469 | etot = -16.1440829925481 +972000 ekin = 3.18960516897918 | erot = 2.4589698172248 | epot = -21.2512287640521 | etot = -15.6026537778481 +973000 ekin = 3.35448615918215 | erot = 2.61012714046349 | epot = -21.181846043468 | etot = -15.2172327438223 +974000 ekin = 2.7109696336397 | erot = 2.1297885006349 | epot = -21.0805156487717 | etot = -16.2397575144971 +975000 ekin = 1.81281242624849 | erot = 2.07588193669119 | epot = -20.9951812472117 | etot = -17.106486884272 +976000 ekin = 2.37607937449446 | erot = 1.37987096361839 | epot = -20.8918377653923 | etot = -17.1358874272794 +977000 ekin = 2.85561145367248 | erot = 3.03617871388547 | epot = -21.0084630734088 | etot = -15.1166729058509 +978000 ekin = 3.13898187042855 | erot = 3.01123432026038 | epot = -21.0722585106273 | etot = -14.9220423199384 +979000 ekin = 3.64209617929686 | erot = 2.4613128172747 | epot = -20.9585875203481 | etot = -14.8551785237765 +980000 ekin = 3.43702129901554 | erot = 3.27336305014796 | epot = -20.899855999005 | etot = -14.1894716498415 +981000 ekin = 2.95818777403214 | erot = 2.46809133944498 | epot = -20.986328819352 | etot = -15.5600497058749 +982000 ekin = 2.05833121455625 | erot = 2.23576836357638 | epot = -21.0416114809553 | etot = -16.7475119028227 +983000 ekin = 2.55525912528627 | erot = 1.97278253435511 | epot = -21.0429704338791 | etot = -16.5149287742377 +984000 ekin = 2.32118186028681 | erot = 2.58283774029526 | epot = -21.0821921217354 | etot = -16.1781725211533 +985000 ekin = 2.30313916872571 | erot = 3.01566259403689 | epot = -21.1725352249725 | etot = -15.8537334622099 +986000 ekin = 2.02463184559008 | erot = 2.17884306421032 | epot = -21.2738965581199 | etot = -17.0704216483195 +987000 ekin = 2.38600679522579 | erot = 1.60423682215952 | epot = -21.2561563051098 | etot = -17.2659126877245 +988000 ekin = 2.73915294843957 | erot = 2.71140680891282 | epot = -21.1542786885715 | etot = -15.7037189312192 +989000 ekin = 2.26683184377889 | erot = 2.87747329962287 | epot = -21.0926545062066 | etot = -15.9483493628049 +990000 ekin = 2.20939931770178 | erot = 2.59683743799389 | epot = -21.0191461353302 | etot = -16.2129093796345 +991000 ekin = 2.18257135988803 | erot = 2.54653688104725 | epot = -20.9118811472645 | etot = -16.1827729063292 +992000 ekin = 1.69790066377666 | erot = 2.49595921156529 | epot = -20.9746634507321 | etot = -16.7808035753901 +993000 ekin = 1.37402706728143 | erot = 1.97741928391721 | epot = -21.0641158581349 | etot = -17.7126695069363 +994000 ekin = 1.46483900547317 | erot = 2.95778549110336 | epot = -21.1249692907517 | etot = -16.7023447941752 +995000 ekin = 2.31288950128446 | erot = 1.68061050856792 | epot = -21.1893866548865 | etot = -17.1958866450341 +996000 ekin = 2.91614737481324 | erot = 2.86807519675625 | epot = -21.1735004751445 | etot = -15.389277903575 +997000 ekin = 3.14120073227004 | erot = 2.13892252916595 | epot = -21.1699471293629 | etot = -15.8898238679269 +998000 ekin = 2.24295362120275 | erot = 3.02318042682039 | epot = -21.1015606373099 | etot = -15.8354265892868 +999000 ekin = 2.61556215485409 | erot = 1.7387146959943 | epot = -21.020005228283 | etot = -16.6657283774346 +1000000 ekin = 2.3401430299422 | erot = 2.86437072240568 | epot = -21.0184376568778 | etot = -15.8139239045299 + 1000000 0.10400636 -1.3745197 0.060867347 -1.1673934 0.00013768636 +Loop time of 34.1939 on 4 procs for 1000000 steps with 16 atoms + +Performance: 25267.628 tau/day, 29244.940 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.63601 | 12.258 | 23.186 | 288.0 | 35.85 +Bond | 0.0885 | 0.40672 | 0.6818 | 42.6 | 1.19 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.65 | 2.786 | 2.9058 | 5.7 | 8.15 +Output | 1.9e-05 | 2.575e-05 | 2.8e-05 | 0.0 | 0.00 +Modify | 0.21592 | 2.7491 | 5.2145 | 132.7 | 8.04 +Other | | 15.99 | | | 46.78 + +Nlocal: 4.0 ave 8.0 max 0.0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 11.0 ave 14.0 max 8.0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 41.75 ave 81.0 max 0.0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 167 +Ave neighs/atom = 10.4375 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:34 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 index 033783dc15..8c917321c7 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 @@ -27,6 +27,7 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 # oxDNA2 pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -49,6 +50,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.30Jun20.duplex3.g++.1 similarity index 98% rename from examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.1 rename to examples/USER/cgdna/examples/oxDNA2/duplex3/log.30Jun20.duplex3.g++.1 index 9172c99492..77a368a50b 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.30Jun20.duplex3.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 3 variable ofreq equal 1000 variable efreq equal 1000 @@ -13,6 +13,7 @@ newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -35,8 +36,8 @@ read_data data.duplex3 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 0.000145 secs - read_data CPU = 0.001965 secs + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds set atom * mass 1.0 10 settings made for mass @@ -47,6 +48,12 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 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 @@ -71,6 +78,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -101,9 +109,9 @@ run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 + master list distance cutoff = 2.6274048 + ghost atom cutoff = 2.6274048 + binsize = 1.3137024, bins = 31 31 31 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off @@ -135,7 +143,9 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 3.024 | 3.024 | 3.024 Mbytes +WARNING: Communication cutoff adjusted to 2.627404783947349 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -14.6249037416652 | etot = -14.6249037416652 +Per MPI rank memory allocation (min/avg/max) = 8.021 | 8.021 | 8.021 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4720158 0.009525411 -1.4624904 3.1370518e-06 1000 ekin = 0.00366431201929618 | erot = 0.00193726360267488 | epot = -14.630505317301 | etot = -14.624903741679 @@ -1139,34 +1149,34 @@ Step Temp E_pair E_mol TotEng Press 999000 ekin = 0.330110494517114 | erot = 0.658973630822449 | epot = -15.6139878677246 | etot = -14.624903742385 1000000 ekin = 0.345190458650495 | erot = 0.661138339466907 | epot = -15.6312325406154 | etot = -14.624903742498 1000000 0.025569664 -1.5839232 0.020799898 -1.5286042 -3.5789082e-06 -Loop time of 25.9663 on 1 procs for 1000000 steps with 10 atoms +Loop time of 16.5683 on 1 procs for 1000000 steps with 10 atoms -Performance: 33273.840 tau/day, 38511.388 timesteps/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 52147.644 tau/day, 60356.069 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 21.428 | 21.428 | 21.428 | 0.0 | 82.52 -Bond | 0.76981 | 0.76981 | 0.76981 | 0.0 | 2.96 +Pair | 12.734 | 12.734 | 12.734 | 0.0 | 76.86 +Bond | 0.62259 | 0.62259 | 0.62259 | 0.0 | 3.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.25709 | 0.25709 | 0.25709 | 0.0 | 0.99 -Output | 9e-06 | 9e-06 | 9e-06 | 0.0 | 0.00 -Modify | 3.1584 | 3.1584 | 3.1584 | 0.0 | 12.16 -Other | | 0.3534 | | | 1.36 +Comm | 0.18386 | 0.18386 | 0.18386 | 0.0 | 1.11 +Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 +Modify | 2.7788 | 2.7788 | 2.7788 | 0.0 | 16.77 +Other | | 0.2491 | | | 1.50 -Nlocal: 10 ave 10 max 10 min +Nlocal: 10.0 ave 10.0 max 10.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min +Nghost: 0.0 ave 0.0 max 0.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 45 ave 45 max 45 min +Neighs: 37.0 ave 37.0 max 37.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 45 -Ave neighs/atom = 4.5 +Total # of neighbors = 37 +Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:25 +Total wall time: 0:00:16 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.30Jun20.duplex3.g++.4 similarity index 98% rename from examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.4 rename to examples/USER/cgdna/examples/oxDNA2/duplex3/log.30Jun20.duplex3.g++.4 index 491f91e671..f798b331e4 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.30Jun20.duplex3.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 3 variable ofreq equal 1000 variable efreq equal 1000 @@ -13,6 +13,7 @@ newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -35,8 +36,8 @@ read_data data.duplex3 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 0.000188 secs - read_data CPU = 0.002791 secs + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds set atom * mass 1.0 10 settings made for mass @@ -47,6 +48,12 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 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 @@ -71,6 +78,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -101,9 +109,9 @@ run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 + master list distance cutoff = 2.6274048 + ghost atom cutoff = 2.6274048 + binsize = 1.3137024, bins = 31 31 31 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off @@ -135,7 +143,9 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 7.653 | 7.835 | 8.018 Mbytes +WARNING: Communication cutoff adjusted to 2.627404783947349 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -14.6249037416652 | etot = -14.6249037416652 +Per MPI rank memory allocation (min/avg/max) = 7.903 | 7.96 | 8.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4720158 0.009525411 -1.4624904 3.1370518e-06 1000 ekin = 0.00366431201929595 | erot = 0.00193726360268106 | epot = -14.630505317301 | etot = -14.624903741679 @@ -1139,34 +1149,34 @@ Step Temp E_pair E_mol TotEng Press 999000 ekin = 0.330110494517446 | erot = 0.658973630822486 | epot = -15.613987867725 | etot = -14.6249037423851 1000000 ekin = 0.345190458651126 | erot = 0.66113833946702 | epot = -15.6312325406162 | etot = -14.624903742498 1000000 0.025569664 -1.5839232 0.020799898 -1.5286042 -3.5789082e-06 -Loop time of 20.0167 on 4 procs for 1000000 steps with 10 atoms +Loop time of 17.6535 on 4 procs for 1000000 steps with 10 atoms -Performance: 43164.007 tau/day, 49958.342 timesteps/s +Performance: 48942.073 tau/day, 56645.918 timesteps/s 99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.59089 | 7.5652 | 13.908 | 205.5 | 37.79 -Bond | 0.090803 | 0.29363 | 0.47758 | 29.6 | 1.47 +Pair | 0.58208 | 6.2309 | 11.391 | 182.5 | 35.30 +Bond | 0.087981 | 0.28429 | 0.45668 | 28.3 | 1.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.7298 | 2.0312 | 2.2983 | 16.6 | 10.15 -Output | 1.4e-05 | 2.075e-05 | 2.3e-05 | 0.0 | 0.00 -Modify | 0.17638 | 0.90613 | 1.5893 | 60.1 | 4.53 -Other | | 9.22 | | | 46.06 +Comm | 1.8415 | 2.1564 | 2.4456 | 17.3 | 12.21 +Output | 1.5e-05 | 2.275e-05 | 2.6e-05 | 0.0 | 0.00 +Modify | 0.1751 | 0.91094 | 1.6034 | 60.5 | 5.16 +Other | | 8.071 | | | 45.72 -Nlocal: 2.5 ave 5 max 0 min +Nlocal: 2.5 ave 5.0 max 0.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min +Nghost: 7.5 ave 10.0 max 5.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 18.5 ave 35 max 0 min +Neighs: 16.0 ave 30.0 max 0.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Total # of neighbors = 74 -Ave neighs/atom = 7.4 +Total # of neighbors = 64 +Ave neighs/atom = 6.4 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:20 +Total wall time: 0:00:17 diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type index 0570cf042d..eebc5c6eed 100644 --- a/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type @@ -18,17 +18,19 @@ atom_style hybrid bond ellipsoid atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin +neighbor 1.0 bin neigh_modify every 10 delay 0 check yes read_data data.duplex4.4type -mass * 3.1575 +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +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 @@ -60,6 +62,7 @@ timestep 1e-4 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type index dae853a113..07d3ffc423 100644 --- a/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type @@ -10,7 +10,7 @@ units lj dimension 3 -newton on +newton off boundary p p p @@ -22,13 +22,15 @@ neighbor 1.0 bin neigh_modify every 10 delay 0 check yes read_data data.duplex4.8type -mass * 3.1575 +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass group all type 1 8 # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +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 @@ -60,6 +62,7 @@ timestep 1e-4 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++1 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.4type.g++1 similarity index 75% rename from examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++1 rename to examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.4type.g++1 index d0195dd8e8..8f9e9b299e 100644 --- a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++1 +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.4type.g++1 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 10000 variable efreq equal 10000 @@ -16,10 +16,11 @@ newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin +neighbor 1.0 bin neigh_modify every 10 delay 0 check yes read_data data.duplex4.4type @@ -38,9 +39,11 @@ read_data data.duplex4.4type 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors - special bonds CPU = 6.2e-05 secs - read_data CPU = 0.001124 secs -mass * 3.1575 + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass + 26 settings made for mass group all type 1 4 26 atoms in group all @@ -48,6 +51,12 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 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 @@ -115,6 +124,7 @@ timestep 1e-4 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -149,9 +159,9 @@ run 100000 Neighbor list info ... update every 10 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.63899 - ghost atom cutoff = 5.63899 - binsize = 2.81949, bins = 15 15 15 + master list distance cutoff = 4.6389877 + ghost atom cutoff = 4.6389877 + binsize = 2.3194939, bins = 18 18 18 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off @@ -183,47 +193,49 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 3.89 | 3.89 | 3.89 Mbytes +WARNING: Communication cutoff adjusted to 4.638987723814632 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -41.6285382417448 | etot = -41.6285382417448 +Per MPI rank memory allocation (min/avg/max) = 9.771 | 9.771 | 9.771 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.6384018 0.037304147 -1.6010976 6.7769766e-05 -10000 ekin = 1.01296379553452 | erot = 1.38476360245491 | epot = -41.9785360036035 | etot = -39.5808086056141 -20000 ekin = 1.75607695499755 | erot = 1.86620102096623 | epot = -41.9558496477913 | etot = -38.3335716718275 -30000 ekin = 2.25878673688255 | erot = 2.60035907744906 | epot = -41.2869827431736 | etot = -36.427836928842 -40000 ekin = 2.11105717434601 | erot = 3.16611217122795 | epot = -40.2762731426449 | etot = -34.999103797071 -50000 ekin = 3.05379083545185 | erot = 2.45050275456902 | epot = -40.3032957287999 | etot = -34.799002138779 -60000 ekin = 3.05154113920288 | erot = 2.52539576708931 | epot = -39.6800099891302 | etot = -34.103073082838 -70000 ekin = 3.23212209366503 | erot = 3.28914763888578 | epot = -40.1240667487288 | etot = -33.602797016178 -80000 ekin = 2.82623224207568 | erot = 2.91292948677805 | epot = -39.0983962904507 | etot = -33.3592345615969 -90000 ekin = 3.05995314905566 | erot = 3.5429982411034 | epot = -39.1646070343971 | etot = -32.561655644238 -100000 ekin = 3.46139546969836 | erot = 4.11704803295073 | epot = -38.5124679837256 | etot = -30.9340244810765 - 100000 0.092303879 -1.5243833 0.043134544 -1.3481182 6.862374e-06 -Loop time of 7.99505 on 1 procs for 100000 steps with 26 atoms +10000 ekin = 0.876675896491307 | erot = 3.01631310953192 | epot = -43.6949424313443 | etot = -39.8019534253211 +20000 ekin = 1.02178060459022 | erot = 1.54107635735041 | epot = -40.2257383206528 | etot = -37.6628813587121 +30000 ekin = 1.77819697871127 | erot = 2.67180081099997 | epot = -40.9840548186678 | etot = -36.5340570289565 +40000 ekin = 2.55095642638533 | erot = 2.97955929579275 | epot = -40.0756048400153 | etot = -34.5450891178372 +50000 ekin = 2.43321388920862 | erot = 3.63137266285959 | epot = -39.3718897377946 | etot = -33.3073031857264 +60000 ekin = 2.51123200110303 | erot = 3.95693243683571 | epot = -38.8877878920178 | etot = -32.4196234540791 +70000 ekin = 3.33444097207872 | erot = 4.12593683683079 | epot = -38.7679893452499 | etot = -31.3076115363404 +80000 ekin = 3.41969296989344 | erot = 3.46589964095079 | epot = -37.5712487729465 | etot = -30.6856561621023 +90000 ekin = 3.53106755106414 | erot = 3.40955821292295 | epot = -35.9319384430368 | etot = -28.9913126790497 +100000 ekin = 3.47860763041501 | erot = 3.95117534418391 | epot = -37.6128506757402 | etot = -30.1830677011413 + 100000 0.09276287 -1.4972391 0.050590991 -1.3128555 0.00017815014 +Loop time of 7.33046 on 1 procs for 100000 steps with 26 atoms -Performance: 108066.893 tau/day, 12507.742 timesteps/s +Performance: 117864.395 tau/day, 13641.712 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.2072 | 7.2072 | 7.2072 | 0.0 | 90.15 -Bond | 0.14292 | 0.14292 | 0.14292 | 0.0 | 1.79 -Neigh | 1.9e-05 | 1.9e-05 | 1.9e-05 | 0.0 | 0.00 -Comm | 0.015676 | 0.015676 | 0.015676 | 0.0 | 0.20 -Output | 0.001372 | 0.001372 | 0.001372 | 0.0 | 0.02 -Modify | 0.61071 | 0.61071 | 0.61071 | 0.0 | 7.64 -Other | | 0.01714 | | | 0.21 +Pair | 6.4814 | 6.4814 | 6.4814 | 0.0 | 88.42 +Bond | 0.16262 | 0.16262 | 0.16262 | 0.0 | 2.22 +Neigh | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 +Comm | 0.019555 | 0.019555 | 0.019555 | 0.0 | 0.27 +Output | 0.00131 | 0.00131 | 0.00131 | 0.0 | 0.02 +Modify | 0.64596 | 0.64596 | 0.64596 | 0.0 | 8.81 +Other | | 0.01961 | | | 0.27 -Nlocal: 26 ave 26 max 26 min +Nlocal: 26.0 ave 26.0 max 26.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min +Nghost: 0.0 ave 0.0 max 0.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 325 ave 325 max 325 min +Neighs: 299.0 ave 299.0 max 299.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 325 -Ave neighs/atom = 12.5 -Ave special neighs/atom = 5.07692 -Neighbor list builds = 1 +Total # of neighbors = 299 +Ave neighs/atom = 11.5 +Ave special neighs/atom = 5.076923076923077 +Neighbor list builds = 2 Dangerous builds = 0 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++4 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.4type.g++4 similarity index 75% rename from examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++4 rename to examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.4type.g++4 index a5647ccd77..ae55b4c3ae 100644 --- a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++4 +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.4type.g++4 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 10000 variable efreq equal 10000 @@ -16,10 +16,11 @@ newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin +neighbor 1.0 bin neigh_modify every 10 delay 0 check yes read_data data.duplex4.4type @@ -38,9 +39,11 @@ read_data data.duplex4.4type 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors - special bonds CPU = 0.000173 secs - read_data CPU = 0.00242 secs -mass * 3.1575 + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass + 26 settings made for mass group all type 1 4 26 atoms in group all @@ -48,6 +51,12 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 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 @@ -115,6 +124,7 @@ timestep 1e-4 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -149,9 +159,9 @@ run 100000 Neighbor list info ... update every 10 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.63899 - ghost atom cutoff = 5.63899 - binsize = 2.81949, bins = 15 15 15 + master list distance cutoff = 4.6389877 + ghost atom cutoff = 4.6389877 + binsize = 2.3194939, bins = 18 18 18 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off @@ -183,50 +193,52 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 9.499 | 9.682 | 9.864 Mbytes +WARNING: Communication cutoff adjusted to 4.638987723814632 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -41.6285382417448 | etot = -41.6285382417448 +Per MPI rank memory allocation (min/avg/max) = 9.756 | 9.813 | 9.871 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.6384018 0.037304147 -1.6010976 6.7769766e-05 -10000 ekin = 1.20524984175817 | erot = 1.2679122962101 | epot = -41.9183873815797 | etot = -39.4452252436114 -20000 ekin = 1.60856540355485 | erot = 2.64140880508964 | epot = -41.0106168994545 | etot = -36.76064269081 -30000 ekin = 2.821101638199 | erot = 3.06373823252434 | epot = -40.9348041675027 | etot = -35.0499642967793 -40000 ekin = 2.36296917392486 | erot = 3.53353555114673 | epot = -39.5591676362755 | etot = -33.6626629112039 -50000 ekin = 2.93383938780818 | erot = 3.39920211088179 | epot = -40.3602175538497 | etot = -34.0271760551597 -60000 ekin = 2.42811021532829 | erot = 2.75130045540831 | epot = -39.3178531324554 | etot = -34.1384424617188 -70000 ekin = 2.7282200818863 | erot = 3.76502037022117 | epot = -40.5673105068195 | etot = -34.074070054712 -80000 ekin = 2.90877851656705 | erot = 2.43617899356904 | epot = -38.4099618426175 | etot = -33.0650043324814 -90000 ekin = 3.89203816080263 | erot = 2.67194811393274 | epot = -39.1880466354802 | etot = -32.6240603607448 -100000 ekin = 3.98445325397832 | erot = 2.77079124049636 | epot = -39.2805505658488 | etot = -32.5253060713741 - 100000 0.10625209 -1.5603519 0.049561514 -1.3575422 -1.7755557e-05 -Loop time of 7.14827 on 4 procs for 100000 steps with 26 atoms +10000 ekin = 0.705506935391957 | erot = 3.21864563172922 | epot = -44.0640899615318 | etot = -40.1399373944106 +20000 ekin = 1.16547426389222 | erot = 1.69259899672632 | epot = -41.827511978894 | etot = -38.9694387182755 +30000 ekin = 2.07592540045025 | erot = 2.81661265099434 | epot = -41.8258727293348 | etot = -36.9333346778902 +40000 ekin = 3.0352692177735 | erot = 2.43995587980307 | epot = -41.3155342467788 | etot = -35.8403091492022 +50000 ekin = 2.69044710203348 | erot = 2.86176633025683 | epot = -40.5544750556414 | etot = -35.0022616233511 +60000 ekin = 2.90956639769978 | erot = 2.84679944563592 | epot = -39.7474408128141 | etot = -33.9910749694784 +70000 ekin = 1.89941118514544 | erot = 3.71508585194422 | epot = -38.9575890625426 | etot = -33.3430920254529 +80000 ekin = 2.43472912058895 | erot = 3.11589280920166 | epot = -39.844809532279 | etot = -34.2941876024883 +90000 ekin = 2.3759389593227 | erot = 3.25835921096947 | epot = -38.913072246407 | etot = -33.2787740761149 +100000 ekin = 3.23901515322217 | erot = 3.3464944524431 | epot = -38.6302041314432 | etot = -32.044694525778 + 100000 0.086373737 -1.5432369 0.057459797 -1.3611996 7.7958353e-05 +Loop time of 6.09292 on 4 procs for 100000 steps with 26 atoms -Performance: 120868.376 tau/day, 13989.395 timesteps/s +Performance: 141803.976 tau/day, 16412.497 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.047776 | 3.0726 | 6.3143 | 172.8 | 42.98 -Bond | 0.00736 | 0.056846 | 0.10864 | 20.7 | 0.80 -Neigh | 1.9e-05 | 1.9e-05 | 1.9e-05 | 0.0 | 0.00 -Comm | 0.30925 | 3.451 | 6.3739 | 157.5 | 48.28 -Output | 0.000896 | 0.0010197 | 0.001301 | 0.5 | 0.01 -Modify | 0.015512 | 0.18417 | 0.37845 | 39.4 | 2.58 -Other | | 0.3826 | | | 5.35 +Pair | 0.047712 | 2.5625 | 5.2874 | 157.3 | 42.06 +Bond | 0.007398 | 0.053166 | 0.10097 | 19.8 | 0.87 +Neigh | 1.8e-05 | 1.8e-05 | 1.8e-05 | 0.0 | 0.00 +Comm | 0.29205 | 2.9624 | 5.4188 | 143.0 | 48.62 +Output | 0.000866 | 0.00099325 | 0.001303 | 0.0 | 0.02 +Modify | 0.016247 | 0.18354 | 0.37524 | 39.2 | 3.01 +Other | | 0.3303 | | | 5.42 -Nlocal: 6.5 ave 13 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 19.5 ave 26 max 13 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 123.5 ave 247 max 0 min +Nlocal: 6.5 ave 14.0 max 0.0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 18.5 ave 24.0 max 12.0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 113.75 ave 239.0 max 0.0 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 494 -Ave neighs/atom = 19 -Ave special neighs/atom = 5.07692 +Total # of neighbors = 455 +Ave neighs/atom = 17.5 +Ave special neighs/atom = 5.076923076923077 Neighbor list builds = 1 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:07 +Total wall time: 0:00:06 diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++1 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.8type.g++1 similarity index 79% rename from examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++1 rename to examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.8type.g++1 index c93943a4c7..023fef7073 100644 --- a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++1 +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.8type.g++1 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 10000 variable efreq equal 10000 @@ -11,11 +11,12 @@ units lj dimension 3 -newton on +newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -31,16 +32,18 @@ read_data data.duplex4.8type 26 velocities 26 ellipsoids scanning bonds ... - 1 = max bonds/atom + 2 = max bonds/atom reading bonds ... 24 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors - special bonds CPU = 6.5e-05 secs - read_data CPU = 0.001139 secs -mass * 3.1575 + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass + 26 settings made for mass group all type 1 8 26 atoms in group all @@ -48,6 +51,12 @@ group all type 1 8 # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 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 @@ -157,6 +166,7 @@ timestep 1e-4 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -191,81 +201,83 @@ run 100000 Neighbor list info ... update every 10 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.63899 - ghost atom cutoff = 4.63899 - binsize = 2.31949, bins = 18 18 18 + master list distance cutoff = 4.6389877 + ghost atom cutoff = 4.6389877 + binsize = 2.3194939, bins = 18 18 18 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff bin: standard (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 3.905 | 3.905 | 3.905 Mbytes +WARNING: Communication cutoff adjusted to 4.638987723814632 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -41.6285382417448 | etot = -41.6285382417448 +Per MPI rank memory allocation (min/avg/max) = 9.771 | 9.771 | 9.771 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.6384018 0.037304147 -1.6010976 6.7769766e-05 -10000 ekin = 1.0129637955345 | erot = 1.38476360245492 | epot = -41.9785360036034 | etot = -39.580808605614 -20000 ekin = 1.75607695499755 | erot = 1.86620102096618 | epot = -41.9558496477911 | etot = -38.3335716718274 -30000 ekin = 2.25878673688259 | erot = 2.60035907744898 | epot = -41.2869827431736 | etot = -36.427836928842 -40000 ekin = 2.11105717434584 | erot = 3.16611217122799 | epot = -40.2762731426449 | etot = -34.9991037970711 -50000 ekin = 3.05379083545187 | erot = 2.45050275456888 | epot = -40.3032957287998 | etot = -34.7990021387791 -60000 ekin = 3.05154113920291 | erot = 2.5253957670889 | epot = -39.6800099891299 | etot = -34.1030730828381 -70000 ekin = 3.23212209366464 | erot = 3.28914763888543 | epot = -40.1240667487278 | etot = -33.6027970161777 -80000 ekin = 2.82623224207591 | erot = 2.91292948677732 | epot = -39.0983962904496 | etot = -33.3592345615963 -90000 ekin = 3.05995314905694 | erot = 3.54299824110274 | epot = -39.164607034397 | etot = -32.5616556442373 -100000 ekin = 3.46139546969892 | erot = 4.11704803295143 | epot = -38.512467983727 | etot = -30.9340244810767 - 100000 0.092303879 -1.5243833 0.043134544 -1.3481182 6.862374e-06 -Loop time of 7.94086 on 1 procs for 100000 steps with 26 atoms +10000 ekin = 0.876675896491307 | erot = 3.01631310953192 | epot = -43.6949424313443 | etot = -39.8019534253211 +20000 ekin = 1.02178060459022 | erot = 1.54107635735041 | epot = -40.2257383206528 | etot = -37.6628813587121 +30000 ekin = 1.77819697871127 | erot = 2.67180081099997 | epot = -40.9840548186678 | etot = -36.5340570289565 +40000 ekin = 2.55095642638533 | erot = 2.97955929579275 | epot = -40.0756048400153 | etot = -34.5450891178372 +50000 ekin = 2.43321388920862 | erot = 3.63137266285959 | epot = -39.3718897377946 | etot = -33.3073031857264 +60000 ekin = 2.51123200110303 | erot = 3.95693243683571 | epot = -38.8877878920178 | etot = -32.4196234540791 +70000 ekin = 3.33444097207872 | erot = 4.12593683683079 | epot = -38.7679893452499 | etot = -31.3076115363404 +80000 ekin = 3.41969296989344 | erot = 3.46589964095079 | epot = -37.5712487729465 | etot = -30.6856561621023 +90000 ekin = 3.53106755106414 | erot = 3.40955821292295 | epot = -35.9319384430368 | etot = -28.9913126790497 +100000 ekin = 3.47860763041501 | erot = 3.95117534418391 | epot = -37.6128506757402 | etot = -30.1830677011413 + 100000 0.09276287 -1.4972391 0.050590991 -1.3128555 0.00017815014 +Loop time of 7.44606 on 1 procs for 100000 steps with 26 atoms -Performance: 108804.336 tau/day, 12593.094 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 116034.458 tau/day, 13429.914 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.1507 | 7.1507 | 7.1507 | 0.0 | 90.05 -Bond | 0.14487 | 0.14487 | 0.14487 | 0.0 | 1.82 -Neigh | 6.4e-05 | 6.4e-05 | 6.4e-05 | 0.0 | 0.00 -Comm | 0.032259 | 0.032259 | 0.032259 | 0.0 | 0.41 -Output | 0.003484 | 0.003484 | 0.003484 | 0.0 | 0.04 -Modify | 0.59013 | 0.59013 | 0.59013 | 0.0 | 7.43 -Other | | 0.01934 | | | 0.24 +Pair | 6.5843 | 6.5843 | 6.5843 | 0.0 | 88.43 +Bond | 0.16149 | 0.16149 | 0.16149 | 0.0 | 2.17 +Neigh | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 +Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 0.30 +Output | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.02 +Modify | 0.65313 | 0.65313 | 0.65313 | 0.0 | 8.77 +Other | | 0.02299 | | | 0.31 -Nlocal: 26 ave 26 max 26 min +Nlocal: 26.0 ave 26.0 max 26.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min +Nghost: 0.0 ave 0.0 max 0.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 323 ave 323 max 323 min +Neighs: 299.0 ave 299.0 max 299.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 323 -Ave neighs/atom = 12.4231 -Ave special neighs/atom = 5.07692 -Neighbor list builds = 4 +Total # of neighbors = 299 +Ave neighs/atom = 11.5 +Ave special neighs/atom = 5.076923076923077 +Neighbor list builds = 2 Dangerous builds = 0 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++4 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.8type.g++4 similarity index 78% rename from examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++4 rename to examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.8type.g++4 index 5cda079e9c..c8c3f748f9 100644 --- a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++4 +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.8type.g++4 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 10000 variable efreq equal 10000 @@ -11,11 +11,12 @@ units lj dimension 3 -newton on +newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -31,16 +32,18 @@ read_data data.duplex4.8type 26 velocities 26 ellipsoids scanning bonds ... - 1 = max bonds/atom + 2 = max bonds/atom reading bonds ... 24 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors - special bonds CPU = 0.000232 secs - read_data CPU = 0.002447 secs -mass * 3.1575 + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass + 26 settings made for mass group all type 1 8 26 atoms in group all @@ -48,6 +51,12 @@ group all type 1 8 # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 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 @@ -157,6 +166,7 @@ timestep 1e-4 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -191,84 +201,86 @@ run 100000 Neighbor list info ... update every 10 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.63899 - ghost atom cutoff = 4.63899 - binsize = 2.31949, bins = 18 18 18 + master list distance cutoff = 4.6389877 + ghost atom cutoff = 4.6389877 + binsize = 2.3194939, bins = 18 18 18 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff bin: standard (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 9.381 | 9.563 | 9.746 Mbytes +WARNING: Communication cutoff adjusted to 4.638987723814632 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -41.6285382417448 | etot = -41.6285382417448 +Per MPI rank memory allocation (min/avg/max) = 9.756 | 9.813 | 9.871 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.6384018 0.037304147 -1.6010976 6.7769766e-05 -10000 ekin = 1.20524984175816 | erot = 1.26791229621008 | epot = -41.9183873815797 | etot = -39.4452252436115 -20000 ekin = 1.6085654035548 | erot = 2.6414088050897 | epot = -41.0106168994546 | etot = -36.7606426908101 -30000 ekin = 2.82110163819891 | erot = 3.06373823252419 | epot = -40.9348041675026 | etot = -35.0499642967795 -40000 ekin = 2.35553603700794 | erot = 3.60405945883761 | epot = -39.5418687902286 | etot = -33.5822732943831 -50000 ekin = 3.06061403125833 | erot = 3.35548669087246 | epot = -40.3236585928169 | etot = -33.9075578706861 -60000 ekin = 2.7347216991605 | erot = 4.23926242244084 | epot = -39.5379959923263 | etot = -32.564011870725 -70000 ekin = 3.46562604991873 | erot = 2.8521307045909 | epot = -38.7237000550356 | etot = -32.4059433005259 -80000 ekin = 3.17815543267806 | erot = 3.11078099027451 | epot = -39.7525036398366 | etot = -33.463567216884 -90000 ekin = 3.51635117668857 | erot = 2.58384069017333 | epot = -39.4762533092413 | etot = -33.3760614423795 -100000 ekin = 3.64218174280962 | erot = 2.88607181210736 | epot = -37.6002449519119 | etot = -31.0719913969949 - 100000 0.097124846 -1.5164679 0.070304678 -1.3060794 -2.9111933e-05 -Loop time of 5.64462 on 4 procs for 100000 steps with 26 atoms +10000 ekin = 0.705506935391957 | erot = 3.21864563172922 | epot = -44.0640899615318 | etot = -40.1399373944106 +20000 ekin = 1.16547426389222 | erot = 1.69259899672632 | epot = -41.827511978894 | etot = -38.9694387182755 +30000 ekin = 2.07592540045025 | erot = 2.81661265099434 | epot = -41.8258727293348 | etot = -36.9333346778902 +40000 ekin = 3.0352692177735 | erot = 2.43995587980307 | epot = -41.3155342467788 | etot = -35.8403091492022 +50000 ekin = 2.69044710203348 | erot = 2.86176633025683 | epot = -40.5544750556414 | etot = -35.0022616233511 +60000 ekin = 2.90956639769978 | erot = 2.84679944563592 | epot = -39.7474408128141 | etot = -33.9910749694784 +70000 ekin = 1.89941118514544 | erot = 3.71508585194422 | epot = -38.9575890625426 | etot = -33.3430920254529 +80000 ekin = 2.43472912058895 | erot = 3.11589280920166 | epot = -39.844809532279 | etot = -34.2941876024883 +90000 ekin = 2.3759389593227 | erot = 3.25835921096947 | epot = -38.913072246407 | etot = -33.2787740761149 +100000 ekin = 3.23901515322217 | erot = 3.3464944524431 | epot = -38.6302041314432 | etot = -32.044694525778 + 100000 0.086373737 -1.5432369 0.057459797 -1.3611996 7.7958353e-05 +Loop time of 6.15993 on 4 procs for 100000 steps with 26 atoms -Performance: 153066.031 tau/day, 17715.976 timesteps/s -99.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 140261.437 tau/day, 16233.963 timesteps/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.069668 | 2.1601 | 4.2189 | 138.7 | 38.27 -Bond | 0.008542 | 0.052544 | 0.095929 | 18.7 | 0.93 -Neigh | 4.8e-05 | 5.6e-05 | 6.4e-05 | 0.0 | 0.00 -Comm | 0.90402 | 3.1443 | 5.4155 | 124.9 | 55.70 -Output | 0.001003 | 0.0011317 | 0.001468 | 0.6 | 0.02 -Modify | 0.021098 | 0.20024 | 0.38154 | 39.2 | 3.55 -Other | | 0.0863 | | | 1.53 +Pair | 0.049533 | 2.573 | 5.3124 | 157.6 | 41.77 +Bond | 0.007709 | 0.055244 | 0.10383 | 20.2 | 0.90 +Neigh | 1.8e-05 | 1.875e-05 | 1.9e-05 | 0.0 | 0.00 +Comm | 0.32774 | 3.0114 | 5.4815 | 142.5 | 48.89 +Output | 0.000925 | 0.0010595 | 0.00137 | 0.6 | 0.02 +Modify | 0.016369 | 0.18492 | 0.37491 | 39.3 | 3.00 +Other | | 0.3343 | | | 5.43 -Nlocal: 6.5 ave 13 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 17.5 ave 22 max 13 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 80.25 ave 167 max 0 min +Nlocal: 6.5 ave 14.0 max 0.0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 18.5 ave 24.0 max 12.0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 113.75 ave 239.0 max 0.0 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 321 -Ave neighs/atom = 12.3462 -Ave special neighs/atom = 5.07692 -Neighbor list builds = 3 +Total # of neighbors = 455 +Ave neighs/atom = 17.5 +Ave special neighs/atom = 5.076923076923077 +Neighbor list builds = 1 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:05 +Total wall time: 0:00:06 diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4 b/examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4 index ed2fafbe8b..5d5e2cd177 100644 --- a/examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4 +++ b/examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4 @@ -27,6 +27,7 @@ group all type 1 4 # oxRNA2 bond interactions - FENE backbone bond_style oxrna2/fene bond_coeff * 2.0 0.25 0.761070781051 +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 @@ -50,6 +51,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Jun20.duplex4.g++.1 b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Jun20.duplex4.g++.1 new file mode 100644 index 0000000000..02c9ec0d52 --- /dev/null +++ b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Jun20.duplex4.g++.1 @@ -0,0 +1,1183 @@ +LAMMPS (30 Jun 2020) +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex4 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 2.0 0.25 0.761070781051 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + +pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 3 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} 0.5 1.02455 +pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 + +# NVE ensemble +#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dot +fix 1 all nve/asphere + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3014979 + ghost atom cutoff = 3.3014979 + binsize = 1.650749, bins = 25 25 25 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxrna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 3.3014979169291987 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -13.282537590974 | etot = -13.282537590974 +Per MPI rank memory allocation (min/avg/max) = 8.071 | 8.071 | 8.071 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -0.84341458 0.013255977 -0.8301586 -2.0169485e-05 +1000 ekin = 0.00448503054656468 | erot = 0.00825381229611384 | epot = -13.2952764343122 | etot = -13.2825375914695 +2000 ekin = 0.0179027901180511 | erot = 0.0327684151335467 | epot = -13.3332087967732 | etot = -13.2825375915216 +3000 ekin = 0.0401478317723584 | erot = 0.0728240143066062 | epot = -13.3955094376815 | etot = -13.2825375916026 +4000 ekin = 0.0710654348932282 | erot = 0.127292706283096 | epot = -13.4808957328808 | etot = -13.2825375917044 +5000 ekin = 0.110480309743662 | erot = 0.194739074279834 | epot = -13.5877569758405 | etot = -13.282537591817 +6000 ekin = 0.158231230694432 | erot = 0.273546913858903 | epot = -13.7143157364827 | etot = -13.2825375919294 +7000 ekin = 0.214206450831754 | erot = 0.362058396901232 | epot = -13.8588024397642 | etot = -13.2825375920312 +8000 ekin = 0.278374111850069 | erot = 0.458709556672181 | epot = -14.0196212606361 | etot = -13.2825375921138 +9000 ekin = 0.35080209403022 | erot = 0.562145629088178 | epot = -14.1954853152903 | etot = -13.2825375921719 +10000 ekin = 0.431663021447766 | erot = 0.671302139462136 | epot = -14.385502753114 | etot = -13.2825375922041 +11000 ekin = 0.521222365620265 | erot = 0.78544264622411 | epot = -14.5892026040572 | etot = -13.2825375922128 +12000 ekin = 0.61981039873542 | erot = 0.904150888366026 | epot = -14.8064988793055 | etot = -13.2825375922041 +13000 ekin = 0.72778153179885 | erot = 1.02728222251243 | epot = -15.0376013464974 | etot = -13.2825375921861 +14000 ekin = 0.845466747659446 | erot = 1.154885201864 | epot = -15.2828895416915 | etot = -13.2825375921681 +15000 ekin = 0.973515286429446 | erot = 1.28640002432487 | epot = -15.5424529041413 | etot = -13.2825375933869 +16000 ekin = 1.12323013751098 | erot = 1.40387495398598 | epot = -15.8096426839256 | etot = -13.2825375924286 +17000 ekin = 1.2976927283263 | erot = 1.51347784068661 | epot = -16.0937081607397 | etot = -13.2825375917268 +18000 ekin = 1.48565191084531 | erot = 1.63592970999661 | epot = -16.4041192134347 | etot = -13.2825375925928 +19000 ekin = 1.66750911163348 | erot = 1.77940241938721 | epot = -16.7294491246368 | etot = -13.2825375936161 +20000 ekin = 1.84148924290423 | erot = 1.93695511183687 | epot = -17.0609819484057 | etot = -13.2825375936646 +21000 ekin = 2.02307741366163 | erot = 2.09844265792961 | epot = -17.4040576653939 | etot = -13.2825375938027 +22000 ekin = 2.21183606977224 | erot = 2.26260708947302 | epot = -17.7569807531587 | etot = -13.2825375939134 +23000 ekin = 2.40735468792977 | erot = 2.42817202047308 | epot = -18.1180643024997 | etot = -13.2825375940968 +24000 ekin = 2.60896890448861 | erot = 2.59357882573853 | epot = -18.485085324508 | etot = -13.2825375942809 +25000 ekin = 2.81580135477345 | erot = 2.75706655667055 | epot = -18.855405505957 | etot = -13.282537594513 +26000 ekin = 3.02680083558485 | erot = 2.91667946897257 | epot = -19.2260178993271 | etot = -13.2825375947697 +27000 ekin = 3.24067707260308 | erot = 3.07027299756498 | epot = -19.5934876652175 | etot = -13.2825375950495 +28000 ekin = 3.45601412953572 | erot = 3.21560615188039 | epot = -19.9541578767293 | etot = -13.2825375953132 +29000 ekin = 3.6713683081319 | erot = 3.35037905822946 | epot = -20.304284961999 | etot = -13.2825375956376 +30000 ekin = 3.88476027224393 | erot = 3.47208481891837 | epot = -20.639382687185 | etot = -13.2825375960227 +31000 ekin = 4.09387957878895 | erot = 3.57821385032035 | epot = -20.9546310254509 | etot = -13.2825375963416 +32000 ekin = 4.29662185345806 | erot = 3.66648606531138 | epot = -21.2456455154186 | etot = -13.2825375966492 +33000 ekin = 4.49089153394062 | erot = 3.73482555362569 | epot = -21.5082546845018 | etot = -13.2825375969355 +34000 ekin = 4.67464118182276 | erot = 3.78142516888995 | epot = -21.738603947901 | etot = -13.2825375971883 +35000 ekin = 4.84586411782047 | erot = 3.80480460777895 | epot = -21.9332063229962 | etot = -13.2825375973967 +36000 ekin = 5.00270940487365 | erot = 3.8039453503275 | epot = -22.0891923527593 | etot = -13.2825375975582 +37000 ekin = 5.14355281474259 | erot = 3.7783370953036 | epot = -22.204427507712 | etot = -13.2825375976658 +38000 ekin = 5.26699752588855 | erot = 3.72801268545693 | epot = -22.2775478090594 | etot = -13.2825375977139 +39000 ekin = 5.37191151713863 | erot = 3.65359747923659 | epot = -22.3080465940736 | etot = -13.2825375976984 +40000 ekin = 5.45746010972423 | erot = 3.55633701588595 | epot = -22.2963347232305 | etot = -13.2825375976203 +41000 ekin = 5.52312188621308 | erot = 3.43809872369854 | epot = -22.2437582073842 | etot = -13.2825375974726 +42000 ekin = 5.56872044211992 | erot = 3.30135279333163 | epot = -22.1526108327155 | etot = -13.2825375972639 +43000 ekin = 5.59443660082917 | erot = 3.14910305123731 | epot = -22.0260772490691 | etot = -13.2825375970026 +44000 ekin = 5.60078634437692 | erot = 2.98477133565124 | epot = -21.8680952767294 | etot = -13.2825375967012 +45000 ekin = 5.58859564323333 | erot = 2.81204277265316 | epot = -21.6831760122617 | etot = -13.2825375963752 +46000 ekin = 5.55896198288794 | erot = 2.63469562167501 | epot = -21.4761952006007 | etot = -13.2825375960378 +47000 ekin = 5.51320424221946 | erot = 2.45646420183046 | epot = -21.2522060397483 | etot = -13.2825375956984 +48000 ekin = 5.45280176988517 | erot = 2.28095947573118 | epot = -21.0162988409769 | etot = -13.2825375953605 +49000 ekin = 5.37933239946638 | erot = 2.11161440403257 | epot = -20.7734843985446 | etot = -13.2825375950457 +50000 ekin = 5.29440598595185 | erot = 1.95156309993188 | epot = -20.5285066806346 | etot = -13.2825375947508 +51000 ekin = 5.19960275040233 | erot = 1.8036634398305 | epot = -20.2858037847152 | etot = -13.2825375944824 +52000 ekin = 5.0964231996195 | erot = 1.67046877096987 | epot = -20.0494295648281 | etot = -13.2825375942387 +53000 ekin = 4.9862463955433 | erot = 1.55427111116831 | epot = -19.8230551007329 | etot = -13.2825375940213 +54000 ekin = 4.87030445561499 | erot = 1.45710469956877 | epot = -19.6099467490156 | etot = -13.2825375938318 +55000 ekin = 4.74966978520139 | erot = 1.38074642902068 | epot = -19.4129538078748 | etot = -13.2825375936527 +56000 ekin = 4.62525646670949 | erot = 1.32681969001207 | epot = -19.234613750249 | etot = -13.2825375935274 +57000 ekin = 4.49783496228224 | erot = 1.29648861711347 | epot = -19.0768611728237 | etot = -13.282537593428 +58000 ekin = 4.36805832461578 | erot = 1.29057331365797 | epot = -18.9411692316276 | etot = -13.2825375933539 +59000 ekin = 4.2364904586051 | erot = 1.30961007130951 | epot = -18.8286381232177 | etot = -13.2825375933031 +60000 ekin = 4.10363649615144 | erot = 1.35385055377169 | epot = -18.7400246431963 | etot = -13.2825375932731 +61000 ekin = 3.96997203629753 | erot = 1.42326526715546 | epot = -18.6757748967158 | etot = -13.2825375932628 +62000 ekin = 3.83612285735248 | erot = 1.51750909475431 | epot = -18.63616954536 | etot = -13.2825375932532 +63000 ekin = 3.70275913153266 | erot = 1.63593500305368 | epot = -18.6212317278745 | etot = -13.2825375932882 +64000 ekin = 3.57028395426058 | erot = 1.77765695762491 | epot = -18.6304785052259 | etot = -13.2825375933404 +65000 ekin = 3.43939724701796 | erot = 1.94136642645393 | epot = -18.6633012668467 | etot = -13.2825375933748 +66000 ekin = 3.31090885650418 | erot = 2.12543845180125 | epot = -18.7188849017627 | etot = -13.2825375934573 +67000 ekin = 3.18539537800071 | erot = 2.32812634152943 | epot = -18.7960593130806 | etot = -13.2825375935505 +68000 ekin = 3.0635338653798 | erot = 2.54742667497606 | epot = -18.8934981340101 | etot = -13.2825375936542 +69000 ekin = 2.94609585152078 | erot = 2.78109018587171 | epot = -19.0097236311617 | etot = -13.2825375937692 +70000 ekin = 2.83393040716448 | erot = 3.02662959649683 | epot = -19.1430975975577 | etot = -13.2825375938964 +71000 ekin = 2.72793726696335 | erot = 3.2813399428617 | epot = -19.2918148038566 | etot = -13.2825375940315 +72000 ekin = 2.62902971043607 | erot = 3.54239819983169 | epot = -19.4539655044244 | etot = -13.2825375941566 +73000 ekin = 2.53808722042867 | erot = 3.80701983458538 | epot = -19.6276446493623 | etot = -13.2825375943483 +74000 ekin = 2.455928655269 | erot = 4.07171344127425 | epot = -19.8101796911565 | etot = -13.2825375946133 +75000 ekin = 2.3833072864543 | erot = 4.33220600221137 | epot = -19.9980508835341 | etot = -13.2825375948685 +76000 ekin = 2.32085819246822 | erot = 4.58430888321152 | epot = -20.1877046708087 | etot = -13.2825375951289 +77000 ekin = 2.26905284041982 | erot = 4.82394209159272 | epot = -20.3755325274045 | etot = -13.2825375953919 +78000 ekin = 2.2281821557978 | erot = 5.04720004762901 | epot = -20.5579197990814 | etot = -13.2825375956545 +79000 ekin = 2.19835990746566 | erot = 5.25044819004335 | epot = -20.731345693396 | etot = -13.282537595887 +80000 ekin = 2.17954213158759 | erot = 5.43056087724128 | epot = -20.892640604912 | etot = -13.2825375960832 +81000 ekin = 2.17154912845093 | erot = 5.58515654974166 | epot = -21.0392432744259 | etot = -13.2825375962333 +82000 ekin = 2.17396051633407 | erot = 5.7125507021892 | epot = -21.1690488148909 | etot = -13.2825375963676 +83000 ekin = 2.18608268543525 | erot = 5.81159389139857 | epot = -21.2802141733998 | etot = -13.282537596566 +84000 ekin = 2.2069405579712 | erot = 5.88143457462831 | epot = -21.3709127292228 | etot = -13.2825375966233 +85000 ekin = 2.2355007346892 | erot = 5.92248473361667 | epot = -21.440523064944 | etot = -13.2825375966382 +86000 ekin = 2.27071025957252 | erot = 5.93583657914492 | epot = -21.4890844353356 | etot = -13.2825375966181 +87000 ekin = 2.31151705668581 | erot = 5.92306118835155 | epot = -21.5171158416081 | etot = -13.2825375965708 +88000 ekin = 2.35689880582412 | erot = 5.88606517856673 | epot = -21.525501580893 | etot = -13.2825375965021 +89000 ekin = 2.40589192121148 | erot = 5.82697176767419 | epot = -21.5154012853016 | etot = -13.2825375964159 +90000 ekin = 2.45762089189535 | erot = 5.74803678246179 | epot = -21.4881952706708 | etot = -13.2825375963137 +91000 ekin = 2.51132727735695 | erot = 5.65159908896414 | epot = -21.4454639625169 | etot = -13.2825375961958 +92000 ekin = 2.56639616299259 | erot = 5.54005576567966 | epot = -21.3889895247342 | etot = -13.282537596062 +93000 ekin = 2.62237587147962 | erot = 5.41584923925671 | epot = -21.3207627066499 | etot = -13.2825375959136 +94000 ekin = 2.67898536287491 | erot = 5.28145076624188 | epot = -21.2429737248702 | etot = -13.2825375957534 +95000 ekin = 2.73610698777088 | erot = 5.13933222478715 | epot = -21.1579768081439 | etot = -13.2825375955858 +96000 ekin = 2.79376736409348 | erot = 4.991923519611 | epot = -21.0682284791224 | etot = -13.2825375954179 +97000 ekin = 2.8520975917789 | erot = 4.84155102931962 | epot = -20.9761862163567 | etot = -13.2825375952582 +98000 ekin = 2.91128043087791 | erot = 4.69036811429532 | epot = -20.8841861402883 | etot = -13.2825375951151 +99000 ekin = 2.97148865716348 | erot = 4.54028690688379 | epot = -20.7943131590444 | etot = -13.2825375949971 +100000 ekin = 3.03281936548472 | erot = 4.39291958377954 | epot = -20.7082765441749 | etot = -13.2825375949107 +101000 ekin = 3.09523162855504 | erot = 4.24953761553679 | epot = -20.6273068389522 | etot = -13.2825375948604 +102000 ekin = 3.15849350649721 | erot = 4.11105261279871 | epot = -20.5520837141442 | etot = -13.2825375948483 +103000 ekin = 3.22212928739638 | erot = 3.97803233781106 | epot = -20.4826992200828 | etot = -13.2825375948753 +104000 ekin = 3.28539028419999 | erot = 3.85073569994574 | epot = -20.4186635790808 | etot = -13.2825375949351 +105000 ekin = 3.34731475817757 | erot = 3.72912316717803 | epot = -20.3589755203793 | etot = -13.2825375950237 +106000 ekin = 3.4067279473086 | erot = 3.61292637549551 | epot = -20.3021919179394 | etot = -13.2825375951353 +107000 ekin = 3.46228544964883 | erot = 3.5017039548605 | epot = -20.246526999772 | etot = -13.2825375952626 +108000 ekin = 3.51253156080077 | erot = 3.39489824023761 | epot = -20.1899673964364 | etot = -13.2825375953981 +109000 ekin = 3.55597480315873 | erot = 3.29187299703765 | epot = -20.1303853957321 | etot = -13.2825375955357 +110000 ekin = 3.59118238705146 | erot = 3.19193918351245 | epot = -20.0656591662303 | etot = -13.2825375956664 +111000 ekin = 3.61687343778638 | erot = 3.09439958031605 | epot = -19.9938106138842 | etot = -13.2825375957818 +112000 ekin = 3.63202144077084 | erot = 2.99858073408885 | epot = -19.9131397707328 | etot = -13.2825375958731 +113000 ekin = 3.63595677604976 | erot = 2.9038679642207 | epot = -19.8223623362017 | etot = -13.2825375959313 +114000 ekin = 3.62846110509018 | erot = 2.80974594394126 | epot = -19.7207446449798 | etot = -13.2825375959483 +115000 ekin = 3.60984333606122 | erot = 2.71584476484558 | epot = -19.6082256968244 | etot = -13.2825375959176 +116000 ekin = 3.58098592946299 | erot = 2.62198860618916 | epot = -19.4855121314887 | etot = -13.2825375958366 +117000 ekin = 3.54334240221404 | erot = 2.52827901424375 | epot = -19.3541590121477 | etot = -13.2825375956899 +118000 ekin = 3.49891828359516 | erot = 2.43512420844403 | epot = -19.216580087547 | etot = -13.2825375955078 +119000 ekin = 3.45018316481891 | erot = 2.34313144179019 | epot = -19.0758522018958 | etot = -13.2825375952867 +120000 ekin = 3.39991853306434 | erot = 2.25319419875649 | epot = -18.9356503268596 | etot = -13.2825375950388 +121000 ekin = 3.3510515204902 | erot = 2.16646597387207 | epot = -18.800055089141 | etot = -13.2825375947787 +122000 ekin = 3.30648176977496 | erot = 2.08430580540005 | epot = -18.6733251696956 | etot = -13.2825375945206 +123000 ekin = 3.26892966156092 | erot = 2.00820635396395 | epot = -18.5596736098009 | etot = -13.282537594276 +124000 ekin = 3.24083330103916 | erot = 1.93971532774634 | epot = -18.4630862228367 | etot = -13.2825375940512 +125000 ekin = 3.22476145827508 | erot = 1.88029581293259 | epot = -18.3875948633982 | etot = -13.2825375921906 +126000 ekin = 3.14878052704874 | erot = 1.84062475589788 | epot = -18.2719429098057 | etot = -13.282537626859 +127000 ekin = 2.94943277103419 | erot = 1.886595427589 | epot = -18.1185657735804 | etot = -13.2825375749572 +128000 ekin = 3.16220879321477 | erot = 1.96338946783263 | epot = -18.4081359062158 | etot = -13.2825376451684 +129000 ekin = 3.31015030132664 | erot = 1.94720836362437 | epot = -18.5398963214834 | etot = -13.2825376565324 +130000 ekin = 3.4497203872454 | erot = 1.9263351056887 | epot = -18.6585931496325 | etot = -13.2825376566984 +131000 ekin = 3.58872168957069 | erot = 1.90769906106666 | epot = -18.7789584074301 | etot = -13.2825376567928 +132000 ekin = 3.72319125317242 | erot = 1.89293715413342 | epot = -18.8986660641589 | etot = -13.2825376568531 +133000 ekin = 3.84978251755378 | erot = 1.88373597103185 | epot = -19.0160561454729 | etot = -13.2825376568873 +134000 ekin = 3.96557984951709 | erot = 1.88171908502832 | epot = -19.1298365915084 | etot = -13.282537656963 +135000 ekin = 4.06807957718157 | erot = 1.88790714285761 | epot = -19.2385243770752 | etot = -13.282537657036 +136000 ekin = 4.15531911327293 | erot = 1.90286269173109 | epot = -19.340719462101 | etot = -13.282537657097 +137000 ekin = 4.22592766896957 | erot = 1.92681130724409 | epot = -19.4352766333493 | etot = -13.2825376571357 +138000 ekin = 4.27918313097991 | erot = 1.95973390207695 | epot = -19.5214546902016 | etot = -13.2825376571448 +139000 ekin = 4.31500256681567 | erot = 2.00154238231131 | epot = -19.59908260621 | etot = -13.2825376570831 +140000 ekin = 4.33403278412092 | erot = 2.05223040229202 | epot = -19.6688008434056 | etot = -13.2825376569926 +141000 ekin = 4.33751047770786 | erot = 2.11180924821132 | epot = -19.7318573827854 | etot = -13.2825376568662 +142000 ekin = 4.32708478663564 | erot = 2.18042096416689 | epot = -19.7900434075179 | etot = -13.2825376567154 +143000 ekin = 4.30467959787724 | erot = 2.25833701673724 | epot = -19.8455542711563 | etot = -13.2825376565418 +144000 ekin = 4.27235382259247 | erot = 2.34595165411789 | epot = -19.9008431331009 | etot = -13.2825376563906 +145000 ekin = 4.23214636981244 | erot = 2.44344334214718 | epot = -19.9581273682268 | etot = -13.2825376562672 +146000 ekin = 4.18594231916929 | erot = 2.55071340549331 | epot = -20.0191933808486 | etot = -13.2825376561861 +147000 ekin = 4.13537962661592 | erot = 2.66728850163241 | epot = -20.0852057844046 | etot = -13.2825376561563 +148000 ekin = 4.08179900889712 | erot = 2.79223549069442 | epot = -20.1565721557729 | etot = -13.2825376561813 +149000 ekin = 4.02623498472322 | erot = 2.9241198689985 | epot = -20.232892509982 | etot = -13.2825376562603 +150000 ekin = 3.96943958307703 | erot = 3.06100347347629 | epot = -20.3129807129424 | etot = -13.2825376563891 +151000 ekin = 3.91192645323282 | erot = 3.20047132483819 | epot = -20.3949354346329 | etot = -13.2825376565619 +152000 ekin = 3.85402372610883 | erot = 3.33967877480172 | epot = -20.4762401576828 | etot = -13.2825376567723 +153000 ekin = 3.79592773401783 | erot = 3.47541715770412 | epot = -20.5538825487337 | etot = -13.2825376570117 +154000 ekin = 3.73775530704034 | erot = 3.60420547216072 | epot = -20.6244984364701 | etot = -13.282537657269 +155000 ekin = 3.6795979102985 | erot = 3.7224221778291 | epot = -20.6845577456561 | etot = -13.2825376575285 +156000 ekin = 3.62158147939218 | erot = 3.82649073830497 | epot = -20.7306098754663 | etot = -13.2825376577691 +157000 ekin = 3.5639362554113 | erot = 3.91312084630063 | epot = -20.7595947596784 | etot = -13.2825376579665 +158000 ekin = 3.50707329925225 | erot = 3.9795873650006 | epot = -20.7691983223484 | etot = -13.2825376580955 +159000 ekin = 3.45165682738659 | erot = 4.02400734849606 | epot = -20.7582018340186 | etot = -13.282537658136 +160000 ekin = 3.39865532558911 | erot = 4.04555903021673 | epot = -20.7267520138832 | etot = -13.2825376580774 +161000 ekin = 3.34935406486443 | erot = 4.04458967179415 | epot = -20.6764813945808 | etot = -13.2825376579222 +162000 ekin = 3.30532015421541 | erot = 4.02258247379577 | epot = -20.6104402856967 | etot = -13.2825376576855 +163000 ekin = 3.26831809803593 | erot = 3.9819866935813 | epot = -20.5328424490087 | etot = -13.2825376573915 +164000 ekin = 3.24018500158399 | erot = 3.92594872656713 | epot = -20.4486713852208 | etot = -13.2825376570696 +165000 ekin = 3.22267663501631 | erot = 3.85799639398367 | epot = -20.3632106857524 | etot = -13.2825376567524 +166000 ekin = 3.21735668268678 | erot = 3.78179957337381 | epot = -20.2816939123395 | etot = -13.2825376562789 +167000 ekin = 3.22508554133862 | erot = 3.70216421851936 | epot = -20.2097874159612 | etot = -13.2825376561032 +168000 ekin = 3.24596106315348 | erot = 3.62279974210031 | epot = -20.1512984612673 | etot = -13.2825376560135 +169000 ekin = 3.27955383501624 | erot = 3.54538235194483 | epot = -20.1074738429831 | etot = -13.282537656022 +170000 ekin = 3.32466734771662 | erot = 3.47077759716888 | epot = -20.0779826010138 | etot = -13.2825376561283 +171000 ekin = 3.37937800793516 | erot = 3.39904334979718 | epot = -20.0609590140454 | etot = -13.282537656313 +172000 ekin = 3.44119436380901 | erot = 3.32956363469228 | epot = -20.0532956550473 | etot = -13.282537656546 +173000 ekin = 3.50731985302141 | erot = 3.26128359452907 | epot = -20.0511411043353 | etot = -13.2825376567848 +174000 ekin = 3.57497712060583 | erot = 3.19303082809352 | epot = -20.050545605684 | etot = -13.2825376569846 +175000 ekin = 3.64173116724552 | erot = 3.12386956099455 | epot = -20.0481383853484 | etot = -13.2825376571083 +176000 ekin = 3.70574771913082 | erot = 3.05341479574277 | epot = -20.0417001720058 | etot = -13.2825376571322 +177000 ekin = 3.7659388805688 | erot = 2.98204284338451 | epot = -20.0305193810053 | etot = -13.282537657052 +178000 ekin = 3.82196164475694 | erot = 2.91094638159342 | epot = -20.015445683236 | etot = -13.2825376568857 +179000 ekin = 3.87411507697524 | erot = 2.84204110116973 | epot = -19.9986938347994 | etot = -13.2825376566544 +180000 ekin = 3.92317967933193 | erot = 2.7777395342816 | epot = -19.9834568700068 | etot = -13.2825376563932 +181000 ekin = 3.97015764234382 | erot = 2.72070235461324 | epot = -19.9733976530853 | etot = -13.2825376561282 +182000 ekin = 4.01610171617511 | erot = 2.6734984016926 | epot = -19.9721377738014 | etot = -13.2825376559337 +183000 ekin = 4.06177363427731 | erot = 2.63812245871493 | epot = -19.9824337488135 | etot = -13.2825376558213 +184000 ekin = 4.10756653677024 | erot = 2.61575603465066 | epot = -20.0058602272097 | etot = -13.2825376557888 +185000 ekin = 4.15354652964132 | erot = 2.60670565064911 | epot = -20.042789836128 | etot = -13.2825376558376 +186000 ekin = 4.19945391072101 | erot = 2.61036353554316 | epot = -20.0923551022269 | etot = -13.2825376559628 +187000 ekin = 4.24473107430636 | erot = 2.62524898284916 | epot = -20.1525177133095 | etot = -13.282537656154 +188000 ekin = 4.28856799818784 | erot = 2.6491184592848 | epot = -20.2202241138693 | etot = -13.2825376563966 +189000 ekin = 4.33007364399125 | erot = 2.67919947077837 | epot = -20.291810771393 | etot = -13.2825376566233 +190000 ekin = 4.36845326745518 | erot = 2.71241964780781 | epot = -20.3634105721979 | etot = -13.282537656935 +191000 ekin = 4.40242074847429 | erot = 2.74530093921263 | epot = -20.4302593449101 | etot = -13.2825376572232 +192000 ekin = 4.43037880288296 | erot = 2.7745540103848 | epot = -20.4874704712234 | etot = -13.2825376579557 +193000 ekin = 4.44834510305263 | erot = 2.79692081275968 | epot = -20.5278035740366 | etot = -13.2825376582243 +194000 ekin = 4.45438337861284 | erot = 2.80974801333328 | epot = -20.5466690503491 | etot = -13.282537658403 +195000 ekin = 4.44752201417202 | erot = 2.81136444003046 | epot = -20.5414241126779 | etot = -13.2825376584754 +196000 ekin = 4.42737187905048 | erot = 2.80121240437724 | epot = -20.5111219418607 | etot = -13.282537658433 +197000 ekin = 4.39418615090619 | erot = 2.77991547931436 | epot = -20.4566392884965 | etot = -13.282537658276 +198000 ekin = 4.3488852650834 | erot = 2.74924294053029 | epot = -20.3806658636271 | etot = -13.2825376580134 +199000 ekin = 4.29304006378848 | erot = 2.71196807404358 | epot = -20.2875457954965 | etot = -13.2825376576645 +200000 ekin = 4.22880362118172 | erot = 2.67162662745845 | epot = -20.1829679058976 | etot = -13.2825376572574 +201000 ekin = 4.15878346301308 | erot = 2.6321913339107 | epot = -20.0735124537522 | etot = -13.2825376568284 +202000 ekin = 4.08585235174777 | erot = 2.59768848811556 | epot = -19.9660784962823 | etot = -13.2825376564189 +203000 ekin = 4.01290418154392 | erot = 2.5717916467484 | epot = -19.8672334843641 | etot = -13.2825376560718 +204000 ekin = 3.94257872967226 | erot = 2.55743320243961 | epot = -19.7825495879379 | etot = -13.282537655826 +205000 ekin = 3.87698859849794 | erot = 2.55647506167819 | epot = -19.7160013158883 | etot = -13.2825376557122 +206000 ekin = 3.81748743469197 | erot = 2.56947517652852 | epot = -19.6695002669682 | etot = -13.2825376557477 +207000 ekin = 3.76451595610833 | erot = 2.59557970374943 | epot = -19.6426333157917 | etot = -13.2825376559339 +208000 ekin = 3.71755329412155 | erot = 2.63256413547948 | epot = -19.6326550858542 | etot = -13.2825376562531 +209000 ekin = 3.6751895684106 | erot = 2.67704133017555 | epot = -19.6347685552539 | etot = -13.2825376566678 +210000 ekin = 3.63532366958123 | erot = 2.72484401425475 | epot = -19.6427053409575 | etot = -13.2825376571215 +211000 ekin = 3.59547812025537 | erot = 2.77156531006635 | epot = -19.6495810878665 | etot = -13.2825376575447 +212000 ekin = 3.5532013388674 | erot = 2.8131934632015 | epot = -19.648932459936 | etot = -13.2825376578671 +213000 ekin = 3.5064976129211 | erot = 2.84671880107505 | epot = -19.6357540720302 | etot = -13.282537658034 +214000 ekin = 3.45419694129118 | erot = 2.87055671325296 | epot = -19.6072913125676 | etot = -13.2825376580234 +215000 ekin = 3.3961705526571 | erot = 2.8846579012024 | epot = -19.5633661117116 | etot = -13.2825376578521 +216000 ekin = 3.33333457774708 | erot = 2.89027487492533 | epot = -19.5061471102412 | etot = -13.2825376575688 +217000 ekin = 3.26237078851755 | erot = 2.88652329141154 | epot = -19.4314317899048 | etot = -13.2825377099757 +218000 ekin = 3.06041269207635 | erot = 2.81741383451267 | epot = -19.1603641969459 | etot = -13.2825376703568 +219000 ekin = 2.93316276967062 | erot = 2.8446025024716 | epot = -19.0603029343603 | etot = -13.2825376622181 +220000 ekin = 2.96128614843698 | erot = 2.98904145664669 | epot = -19.2328653086382 | etot = -13.2825377035546 +221000 ekin = 2.90913828063349 | erot = 3.0370109417033 | epot = -19.2286868797594 | etot = -13.2825376574226 +222000 ekin = 2.84227376945866 | erot = 3.05603303801694 | epot = -19.1808444650464 | etot = -13.2825376575708 +223000 ekin = 2.78062900949204 | erot = 3.0623214454287 | epot = -19.1254881126305 | etot = -13.2825376577097 +224000 ekin = 2.72480461600036 | erot = 3.05323876331587 | epot = -19.0605810371255 | etot = -13.2825376578093 +225000 ekin = 2.67532541220325 | erot = 3.02684795807176 | epot = -18.9847110281109 | etot = -13.2825376578359 +226000 ekin = 2.63276163036943 | erot = 2.98227164387593 | epot = -18.8975709320212 | etot = -13.2825376577758 +227000 ekin = 2.59776959648577 | erot = 2.91985728396334 | epot = -18.8001645380875 | etot = -13.2825376576384 +228000 ekin = 2.57104335950892 | erot = 2.84110209326691 | epot = -18.6946831102272 | etot = -13.2825376574514 +229000 ekin = 2.55319781380138 | erot = 2.74837649564534 | epot = -18.5841119666977 | etot = -13.282537657251 +230000 ekin = 2.54463522127686 | erot = 2.64454432367535 | epot = -18.4717172020198 | etot = -13.2825376570676 +231000 ekin = 2.54546021784621 | erot = 2.53260284792485 | epot = -18.3606007226861 | etot = -13.282537656915 +232000 ekin = 2.55549307881088 | erot = 2.41545023211296 | epot = -18.2534809677097 | etot = -13.2825376567859 +233000 ekin = 2.57438548648739 | erot = 2.29583418255703 | epot = -18.1527573257026 | etot = -13.2825376566582 +234000 ekin = 2.60178443029265 | erot = 2.17645519655967 | epot = -18.0607772833614 | etot = -13.2825376565091 +235000 ekin = 2.63745218021159 | erot = 2.06012244390588 | epot = -17.9801122804484 | etot = -13.2825376563309 +236000 ekin = 2.68126373962457 | erot = 1.94983176913329 | epot = -17.913633164896 | etot = -13.2825376561382 +237000 ekin = 2.73306880567091 | erot = 1.84868049785708 | epot = -17.8642869594909 | etot = -13.2825376559629 +238000 ekin = 2.79247907581072 | erot = 1.75962709169619 | epot = -17.8346438233477 | etot = -13.2825376558408 +239000 ekin = 2.8586759443782 | erot = 1.68518476454599 | epot = -17.8263983647219 | etot = -13.2825376557977 +240000 ekin = 2.93031183915977 | erot = 1.62715662270393 | epot = -17.8400061177073 | etot = -13.2825376558436 +241000 ekin = 3.00552986743725 | erot = 1.58648515289343 | epot = -17.8745526763034 | etot = -13.2825376559727 +242000 ekin = 3.0820836546572 | erot = 1.56323726723208 | epot = -17.9278585780555 | etot = -13.2825376561662 +243000 ekin = 3.15752262719342 | erot = 1.5567113441869 | epot = -17.9967716277771 | etot = -13.2825376563968 +244000 ekin = 3.22940955213828 | erot = 1.56564064462198 | epot = -18.0775878533929 | etot = -13.2825376566326 +245000 ekin = 3.29554303953914 | erot = 1.58846457359926 | epot = -18.1665452699782 | etot = -13.2825376568398 +246000 ekin = 3.35415939736843 | erot = 1.62363159705077 | epot = -18.2603286514088 | etot = -13.2825376569896 +247000 ekin = 3.40408574270612 | erot = 1.6698832561101 | epot = -18.3565066558791 | etot = -13.2825376570629 +248000 ekin = 3.44481663263181 | erot = 1.72645823945308 | epot = -18.4538125291412 | etot = -13.2825376570563 +249000 ekin = 3.4764966325555 | erot = 1.79316293261092 | epot = -18.5521972221498 | etot = -13.2825376569834 +250000 ekin = 3.4998119290067 | erot = 1.87028571125164 | epot = -18.6526352971293 | etot = -13.2825376568709 +251000 ekin = 3.51581851748171 | erot = 1.95837689015822 | epot = -18.7567330643924 | etot = -13.2825376567524 +252000 ekin = 3.52575126869464 | erot = 2.05795546201286 | epot = -18.8662443873663 | etot = -13.2825376566588 +253000 ekin = 3.53086049262785 | erot = 2.16922084359604 | epot = -18.9826189928353 | etot = -13.2825376566114 +254000 ekin = 3.53230924463609 | erot = 2.29183768672779 | epot = -19.1066845879831 | etot = -13.2825376566192 +255000 ekin = 3.53114146569382 | erot = 2.42483171779584 | epot = -19.2385108401683 | etot = -13.2825376566786 +256000 ekin = 3.5283101054313 | erot = 2.56659937924946 | epot = -19.3774471414593 | etot = -13.2825376567786 +257000 ekin = 3.52473759358279 | erot = 2.71500399460032 | epot = -19.5222792450876 | etot = -13.2825376569044 +258000 ekin = 3.52137545667859 | erot = 2.86751445186624 | epot = -19.6714275655892 | etot = -13.2825376570444 +259000 ekin = 3.51923070409532 | erot = 3.02134046698889 | epot = -19.8231088282769 | etot = -13.2825376571927 +260000 ekin = 3.51933841084553 | erot = 3.17353025732541 | epot = -19.9754063255224 | etot = -13.2825376573514 +261000 ekin = 3.52267851350856 | erot = 3.32101670247704 | epot = -20.1262328735147 | etot = -13.2825376575291 +262000 ekin = 3.53003333480896 | erot = 3.46062452427896 | epot = -20.273195516825 | etot = -13.2825376577371 +263000 ekin = 3.54180424035152 | erot = 3.58907231404775 | epot = -20.413414212382 | etot = -13.2825376579827 +264000 ekin = 3.55787447685305 | erot = 3.70301127793477 | epot = -20.5434234130524 | etot = -13.2825376582646 +265000 ekin = 3.57751330913344 | erot = 3.7991542896344 | epot = -20.659205257334 | etot = -13.2825376585661 +266000 ekin = 3.59938201293793 | erot = 3.87452595150114 | epot = -20.7564456232931 | etot = -13.2825376588541 +267000 ekin = 3.62167235822875 | erot = 3.92682901662434 | epot = -20.8310390339348 | etot = -13.2825376590817 +268000 ekin = 3.64237343768071 | erot = 3.95486700975834 | epot = -20.8797781066388 | etot = -13.2825376591998 +269000 ekin = 3.65961533754883 | erot = 3.95890941485168 | epot = -20.901062411575 | etot = -13.2825376591745 +270000 ekin = 3.67198713217814 | erot = 3.94085700806684 | epot = -20.8953817992463 | etot = -13.2825376590013 +271000 ekin = 3.67872329079258 | erot = 3.90410726329523 | epot = -20.8653682127982 | etot = -13.2825376587104 +272000 ekin = 3.67969720542176 | erot = 3.85312017496781 | epot = -20.8153550387471 | etot = -13.2825376583575 +273000 ekin = 3.67523785304564 | erot = 3.79279347421287 | epot = -20.7505689852647 | etot = -13.2825376580062 +274000 ekin = 3.66585545030596 | erot = 3.72781503527706 | epot = -20.6762081432927 | etot = -13.2825376577096 +275000 ekin = 3.65198266149159 | erot = 3.66213927987052 | epot = -20.5966595988631 | etot = -13.282537657501 +276000 ekin = 3.633806837076 | erot = 3.598661459447 | epot = -20.5150059539148 | etot = -13.2825376573918 +277000 ekin = 3.61121443635146 | erot = 3.53909052619933 | epot = -20.4328426199275 | etot = -13.2825376573767 +278000 ekin = 3.58382533557885 | erot = 3.48398196201195 | epot = -20.3503449550305 | etot = -13.2825376574397 +279000 ekin = 3.55107927466721 | erot = 3.4328876768366 | epot = -20.2665046090618 | etot = -13.282537657558 +280000 ekin = 3.51234648871563 | erot = 3.38459301004919 | epot = -20.1794771564681 | etot = -13.2825376577033 +281000 ekin = 3.46705217022193 | erot = 3.33742016501543 | epot = -20.0870099930804 | etot = -13.282537657843 +282000 ekin = 3.4148174354963 | erot = 3.28957539031067 | epot = -19.98693048375 | etot = -13.2825376579431 +283000 ekin = 3.3556172386103 | erot = 3.23950140187567 | epot = -19.877656298458 | etot = -13.282537657972 +284000 ekin = 3.28993990743714 | erot = 3.18617834963481 | epot = -19.7586559149802 | etot = -13.2825376579083 +285000 ekin = 3.21891605429293 | erot = 3.12930993710548 | epot = -19.6307636491448 | etot = -13.2825376577464 +286000 ekin = 3.14439051761724 | erot = 3.06934998331701 | epot = -19.4962781582955 | etot = -13.2825376573613 +287000 ekin = 3.06960009495595 | erot = 3.00728050107418 | epot = -19.3594182531578 | etot = -13.2825376571276 +288000 ekin = 2.99759349423582 | erot = 2.94413656453561 | epot = -19.2242677156211 | etot = -13.2825376568497 +289000 ekin = 2.9312259032696 | erot = 2.88109280424398 | epot = -19.0948563640673 | etot = -13.2825376565537 +290000 ekin = 2.87364775959538 | erot = 2.81936189019795 | epot = -18.9755473060557 | etot = -13.2825376562624 +291000 ekin = 2.82808392253236 | erot = 2.76008269212129 | epot = -18.8707042706456 | etot = -13.2825376559919 +292000 ekin = 2.79759576436007 | erot = 2.70430482357457 | epot = -18.7844382436883 | etot = -13.2825376557537 +293000 ekin = 2.78483509079594 | erot = 2.65304729582258 | epot = -18.7204200421757 | etot = -13.2825376555571 +294000 ekin = 2.79179688861819 | erot = 2.6073808528377 | epot = -18.6817153968698 | etot = -13.2825376554139 +295000 ekin = 2.81957934527721 | erot = 2.56847294066555 | epot = -18.6705899412834 | etot = -13.2825376553406 +296000 ekin = 2.8680999060561 | erot = 2.53696733690384 | epot = -18.6876048985713 | etot = -13.2825376556114 +297000 ekin = 2.93560102202648 | erot = 2.51254790532835 | epot = -18.7306865831678 | etot = -13.282537655813 +298000 ekin = 3.01880409347916 | erot = 2.49548083197819 | epot = -18.7968225815706 | etot = -13.2825376561132 +299000 ekin = 3.11317674937778 | erot = 2.48585279572497 | epot = -18.8815672015859 | etot = -13.2825376564832 +300000 ekin = 3.21328607489953 | erot = 2.48363458984354 | epot = -18.9794583216121 | etot = -13.2825376568691 +301000 ekin = 3.31333985043737 | erot = 2.48892965616517 | epot = -19.0848071638044 | etot = -13.2825376572019 +302000 ekin = 3.40783628219689 | erot = 2.50232511253499 | epot = -19.1926990521496 | etot = -13.2825376574178 +303000 ekin = 3.49218145837487 | erot = 2.52518642841966 | epot = -19.2999055442772 | etot = -13.2825376574827 +304000 ekin = 3.56312110363183 | erot = 2.55971045465174 | epot = -19.40536921569 | etot = -13.2825376574064 +305000 ekin = 3.61888774143317 | erot = 2.60863169692503 | epot = -19.5100570955986 | etot = -13.2825376572404 +306000 ekin = 3.65906113322132 | erot = 2.67462381277541 | epot = -19.6162226030555 | etot = -13.2825376570587 +307000 ekin = 3.68422703808102 | erot = 2.75956355882423 | epot = -19.7263282538406 | etot = -13.2825376569354 +308000 ekin = 3.69555713019525 | erot = 2.8638613267912 | epot = -19.8419561139128 | etot = -13.2825376569263 +309000 ekin = 3.69442216794192 | erot = 2.98601798220163 | epot = -19.9629778072027 | etot = -13.2825376570592 +310000 ekin = 3.68211177280713 | erot = 3.12248873496362 | epot = -20.0871381651019 | etot = -13.2825376573311 +311000 ekin = 3.65969154495059 | erot = 3.2678638211702 | epot = -20.2100930238326 | etot = -13.2825376577118 +312000 ekin = 3.62799191203365 | erot = 3.41533011396099 | epot = -20.3258596841441 | etot = -13.2825376581495 +313000 ekin = 3.58770577443554 | erot = 3.55735172711468 | epot = -20.4275951601301 | etot = -13.2825376585799 +314000 ekin = 3.53954680683451 | erot = 3.68647834911027 | epot = -20.5085628148818 | etot = -13.282537658937 +315000 ekin = 3.4844173114834 | erot = 3.79616777476322 | epot = -20.5631227454116 | etot = -13.282537659165 +316000 ekin = 3.42353216211074 | erot = 3.88149414080693 | epot = -20.5875639621475 | etot = -13.2825376592299 +317000 ekin = 3.35845872751502 | erot = 3.93962315500785 | epot = -20.5806195416482 | etot = -13.2825376591254 +318000 ekin = 3.2910554651844 | erot = 3.96997627515888 | epot = -20.5435693992165 | etot = -13.2825376588732 +319000 ekin = 3.223320732024 | erot = 3.97407140328373 | epot = -20.479929793824 | etot = -13.2825376585163 +320000 ekin = 3.15718962490234 | erot = 3.9550982666567 | epot = -20.3948255496666 | etot = -13.2825376581075 +321000 ekin = 3.09432530925327 | erot = 3.91739375694779 | epot = -20.2942567238311 | etot = -13.28253765763 +322000 ekin = 3.03585792728448 | erot = 3.86620572599247 | epot = -20.1846013105892 | etot = -13.2825376573123 +323000 ekin = 2.98241823057113 | erot = 3.80588679425271 | epot = -20.0708426818646 | etot = -13.2825376570408 +324000 ekin = 2.93426965651669 | erot = 3.74025042750917 | epot = -19.9570577408439 | etot = -13.2825376568181 +325000 ekin = 2.89141991680417 | erot = 3.67265058789432 | epot = -19.8466081613358 | etot = -13.2825376566373 +326000 ekin = 2.85377350486309 | erot = 3.60592095018933 | epot = -19.7422321115398 | etot = -13.2825376564874 +327000 ekin = 2.82127903352093 | erot = 3.54238718474863 | epot = -19.6462038746274 | etot = -13.2825376563578 +328000 ekin = 2.7940403019229 | erot = 3.4839107987806 | epot = -19.5604887570628 | etot = -13.2825376563592 +329000 ekin = 2.77197949436762 | erot = 3.43169110626222 | epot = -19.4862082569527 | etot = -13.2825376563229 +330000 ekin = 2.75494613632944 | erot = 3.38614869284798 | epot = -19.4236324854868 | etot = -13.2825376563094 +331000 ekin = 2.74315934445212 | erot = 3.34732307626857 | epot = -19.3730200770426 | etot = -13.2825376563219 +332000 ekin = 2.73688271481215 | erot = 3.3148484337223 | epot = -19.3342688048984 | etot = -13.282537656364 +333000 ekin = 2.73633973950942 | erot = 3.28798960596993 | epot = -19.306867001918 | etot = -13.2825376564386 +334000 ekin = 2.74163678826744 | erot = 3.26568447791269 | epot = -19.2898589227258 | etot = -13.2825376565456 +335000 ekin = 2.75270974558534 | erot = 3.24660647154451 | epot = -19.2818538738101 | etot = -13.2825376566802 +336000 ekin = 2.76930297431775 | erot = 3.22925893950186 | epot = -19.2810995706518 | etot = -13.2825376568322 +337000 ekin = 2.79098432744158 | erot = 3.21211025351894 | epot = -19.2856322379462 | etot = -13.2825376569857 +338000 ekin = 2.81719266282506 | erot = 3.19377253885645 | epot = -19.2935028588025 | etot = -13.282537657121 +339000 ekin = 2.84730801445539 | erot = 3.17321131001621 | epot = -19.3030569816891 | etot = -13.2825376572175 +340000 ekin = 2.88072770851369 | erot = 3.14995757252084 | epot = -19.3132229382919 | etot = -13.2825376572574 +341000 ekin = 2.91693042220102 | erot = 3.12427992089927 | epot = -19.3237480003323 | etot = -13.282537657232 +342000 ekin = 2.95550483676992 | erot = 3.09726362719681 | epot = -19.3353061211116 | etot = -13.2825376571449 +343000 ekin = 2.9961267955816 | erot = 3.07075651726459 | epot = -19.3494209698604 | etot = -13.2825376570142 +344000 ekin = 3.03848111852457 | erot = 3.04717169214071 | epot = -19.3681904675347 | etot = -13.2825376568694 +345000 ekin = 3.08214069495797 | erot = 3.02917600552114 | epot = -19.3938543572237 | etot = -13.2825376567446 +346000 ekin = 3.12643023842184 | erot = 3.019323916367 | epot = -19.4282918114614 | etot = -13.2825376566725 +347000 ekin = 3.17030571950563 | erot = 3.01970377197954 | epot = -19.4725471481646 | etot = -13.2825376566794 +348000 ekin = 3.21227615188227 | erot = 3.03164750475753 | epot = -19.5264613134215 | etot = -13.2825376567817 +349000 ekin = 3.25037907572045 | erot = 3.05552302028484 | epot = -19.5884397529928 | etot = -13.2825376569875 +350000 ekin = 3.28221302801698 | erot = 3.090612077422 | epot = -19.655362762734 | etot = -13.282537657295 +351000 ekin = 3.30503586845675 | erot = 3.13508039752096 | epot = -19.7226539236659 | etot = -13.2825376576882 +352000 ekin = 3.31595350171735 | erot = 3.18605925818043 | epot = -19.7845504180312 | etot = -13.2825376581334 +353000 ekin = 3.31222586318789 | erot = 3.2398547104606 | epot = -19.8346182322276 | etot = -13.2825376585791 +354000 ekin = 3.29169173965575 | erot = 3.29228360641242 | epot = -19.8665130050276 | etot = -13.2825376589594 +355000 ekin = 3.25327251248046 | erot = 3.33911881639371 | epot = -19.8749289880786 | etot = -13.2825376592044 +356000 ekin = 3.19745645460935 | erot = 3.37659336434066 | epot = -19.8565874782071 | etot = -13.2825376592571 +357000 ekin = 3.12661218039488 | erot = 3.40186563883939 | epot = -19.8110154783303 | etot = -13.282537659096 +358000 ekin = 3.04496261886749 | erot = 3.41331336007688 | epot = -19.7408136376952 | etot = -13.2825376587508 +359000 ekin = 2.95811577563389 | erot = 3.41055161315594 | epot = -19.65120504709 | etot = -13.2825376583002 +360000 ekin = 2.87219670777466 | erot = 3.39416675335385 | epot = -19.5489011189775 | etot = -13.282537657849 +361000 ekin = 2.79279437102923 | erot = 3.36527462495985 | epot = -19.4406066534821 | etot = -13.282537657493 +362000 ekin = 2.7240341162549 | erot = 3.32507906116193 | epot = -19.331650834705 | etot = -13.2825376572881 +363000 ekin = 2.6680503223993 | erot = 3.27458936074052 | epot = -19.2251773403761 | etot = -13.2825376572363 +364000 ekin = 2.62498064266483 | erot = 3.21457203232936 | epot = -19.1220903322872 | etot = -13.282537657293 +365000 ekin = 2.59341335852256 | erot = 3.14571210015879 | epot = -19.0216631160705 | etot = -13.2825376573892 +366000 ekin = 2.57108401614146 | erot = 3.06888690043657 | epot = -18.9225085740357 | etot = -13.2825376574577 +367000 ekin = 2.55558493490922 | erot = 2.98543100060401 | epot = -18.8235535929648 | etot = -13.2825376574516 +368000 ekin = 2.54491188940874 | erot = 2.89729436784111 | epot = -18.7247439146015 | etot = -13.2825376573517 +369000 ekin = 2.53777310784828 | erot = 2.80704690677514 | epot = -18.6273576717881 | etot = -13.2825376571646 +370000 ekin = 2.53338825950351 | erot = 2.71819995751228 | epot = -18.5341258738832 | etot = -13.2825376568674 +371000 ekin = 2.53146597101795 | erot = 2.63443214139539 | epot = -18.4484357690378 | etot = -13.2825376566244 +372000 ekin = 2.53305224681573 | erot = 2.55818112001752 | epot = -18.3737710231763 | etot = -13.282537656343 +373000 ekin = 2.53983164211189 | erot = 2.49190590621672 | epot = -18.314275204369 | etot = -13.2825376560404 +374000 ekin = 2.5539361342706 | erot = 2.43803861080169 | epot = -18.2745124008035 | etot = -13.2825376557312 +375000 ekin = 2.57759599288755 | erot = 2.39898190221675 | epot = -18.2591155506456 | etot = -13.2825376555413 +376000 ekin = 2.61177868596779 | erot = 2.3771002007207 | epot = -18.2714165420646 | etot = -13.2825376553761 +377000 ekin = 2.65778740675903 | erot = 2.37359397109588 | epot = -18.313919033141 | etot = -13.2825376552861 +378000 ekin = 2.71669984604403 | erot = 2.38881656768454 | epot = -18.3880540690293 | etot = -13.2825376553007 +379000 ekin = 2.78887075408053 | erot = 2.42222171828729 | epot = -18.493630127821 | etot = -13.2825376554532 +380000 ekin = 2.8735893047097 | erot = 2.47221119730624 | epot = -18.6283381577863 | etot = -13.2825376557704 +381000 ekin = 2.96878304795772 | erot = 2.53604633164126 | epot = -18.7873670358596 | etot = -13.2825376562607 +382000 ekin = 3.07087981816342 | erot = 2.60989110069439 | epot = -18.9633085757602 | etot = -13.2825376569024 +383000 ekin = 3.17493836101257 | erot = 2.68903209116691 | epot = -19.1465081098174 | etot = -13.2825376576379 +384000 ekin = 3.27511217440233 | erot = 2.76828123033647 | epot = -19.3259310631177 | etot = -13.2825376583789 +385000 ekin = 3.36541347868712 | erot = 2.84251901104278 | epot = -19.4904701487519 | etot = -13.282537659022 +386000 ekin = 3.44062041949954 | erot = 2.90728609466352 | epot = -19.6304441736393 | etot = -13.2825376594762 +387000 ekin = 3.49708416826315 | erot = 2.95929717263814 | epot = -19.7389190005894 | etot = -13.2825376596881 +388000 ekin = 3.53320899932111 | erot = 2.99676007578797 | epot = -19.8125067347609 | etot = -13.2825376596518 +389000 ekin = 3.5495047719137 | erot = 3.01944441497906 | epot = -19.8514868462961 | etot = -13.2825376594033 +390000 ekin = 3.54826504042848 | erot = 3.02852374317564 | epot = -19.8593264426069 | etot = -13.2825376590028 +391000 ekin = 3.53302701092198 | erot = 3.02626577204788 | epot = -19.8418304414875 | etot = -13.2825376585177 +392000 ekin = 3.50797457908343 | erot = 3.01564117086773 | epot = -19.8061534079638 | etot = -13.2825376580127 +393000 ekin = 3.47739262395909 | erot = 2.99988985775782 | epot = -19.7598201392632 | etot = -13.2825376575463 +394000 ekin = 3.44522282252996 | erot = 2.98206454116529 | epot = -19.7098250208642 | etot = -13.282537657169 +395000 ekin = 3.41473630917387 | erot = 2.9645789212076 | epot = -19.6618528873007 | etot = -13.2825376569193 +396000 ekin = 3.38832727675903 | erot = 2.94881280953917 | epot = -19.6196777431179 | etot = -13.2825376568196 +397000 ekin = 3.36743033117465 | erot = 2.93484808693188 | epot = -19.5848160749774 | etot = -13.2825376568709 +398000 ekin = 3.35256101408384 | erot = 2.92141113768411 | epot = -19.5565098088173 | etot = -13.2825376570493 +399000 ekin = 3.34346845310144 | erot = 2.90607029857573 | epot = -19.5320764089866 | etot = -13.2825376573094 +400000 ekin = 3.33937255609437 | erot = 2.88568094014063 | epot = -19.5075911538258 | etot = -13.2825376575908 +401000 ekin = 3.33924190395899 | erot = 2.85700017339502 | epot = -19.4787797351863 | etot = -13.2825376578323 +402000 ekin = 3.34205998353892 | erot = 2.81733492843204 | epot = -19.441932569956 | etot = -13.282537657985 +403000 ekin = 3.34703246955511 | erot = 2.76507190137545 | epot = -19.394642028952 | etot = -13.2825376580215 +404000 ekin = 3.35370775612911 | erot = 2.69997817544774 | epot = -19.3362235895154 | etot = -13.2825376579385 +405000 ekin = 3.36200495975409 | erot = 2.62323862901266 | epot = -19.2677812465193 | etot = -13.2825376577526 +406000 ekin = 3.37216882210879 | erot = 2.53727277109617 | epot = -19.1919792506971 | etot = -13.2825376574921 +407000 ekin = 3.38467286642281 | erot = 2.44541531528747 | epot = -19.1126258389005 | etot = -13.2825376571902 +408000 ekin = 3.40009251679172 | erot = 2.35154628927638 | epot = -19.0341764629477 | etot = -13.2825376568796 +409000 ekin = 3.41896361161102 | erot = 2.25973253002432 | epot = -18.9612337982252 | etot = -13.2825376565899 +410000 ekin = 3.44163818667578 | erot = 2.17391337707833 | epot = -18.8980892201011 | etot = -13.282537656347 +411000 ekin = 3.46814489278265 | erot = 2.09764003834874 | epot = -18.8483225873038 | etot = -13.2825376561724 +412000 ekin = 3.49806473021384 | erot = 2.03386747107535 | epot = -18.8144698573718 | etot = -13.2825376560826 +413000 ekin = 3.53043538014641 | erot = 1.98479597299823 | epot = -18.7977690092331 | etot = -13.2825376560885 +414000 ekin = 3.5637005865262 | erot = 1.95176512736844 | epot = -18.7980033700874 | etot = -13.2825376561927 +415000 ekin = 3.59572274043577 | erot = 1.93521132484319 | epot = -18.8134717216665 | etot = -13.2825376563875 +416000 ekin = 3.62387476619239 | erot = 1.93470676736698 | epot = -18.8411191902125 | etot = -13.2825376566531 +417000 ekin = 3.64521944272459 | erot = 1.94909657754553 | epot = -18.8768536772273 | etot = -13.2825376569572 +418000 ekin = 3.65676940727035 | erot = 1.97673635559896 | epot = -18.9160434201279 | etot = -13.2825376572586 +419000 ekin = 3.65580092830618 | erot = 2.01580487492028 | epot = -18.9541434607407 | etot = -13.2825376575142 +420000 ekin = 3.64017400050736 | erot = 2.06463212116818 | epot = -18.9873437793641 | etot = -13.2825376576886 +421000 ekin = 3.60860065288865 | erot = 2.12196023054627 | epot = -19.0130985411983 | etot = -13.2825376577633 +422000 ekin = 3.56080810554219 | erot = 2.18705814556919 | epot = -19.0304039088537 | etot = -13.2825376577423 +423000 ekin = 3.49756602992945 | erot = 2.25964754075635 | epot = -19.0397512283355 | etot = -13.2825376576497 +424000 ekin = 3.42057977942507 | erot = 2.33965549129906 | epot = -19.0427729282473 | etot = -13.2825376575231 +425000 ekin = 3.33228159149811 | erot = 2.42686463918893 | epot = -19.0416838880909 | etot = -13.2825376574039 +426000 ekin = 3.2355690960636 | erot = 2.52056283158548 | epot = -19.0386695849744 | etot = -13.2825376573253 +427000 ekin = 3.13354188401682 | erot = 2.61929302170817 | epot = -19.0353725630316 | etot = -13.2825376573066 +428000 ekin = 3.02927593448342 | erot = 2.72077464105999 | epot = -19.0325882328923 | etot = -13.2825376573489 +429000 ekin = 2.92565831326665 | erot = 2.82201873865516 | epot = -19.03021470936 | etot = -13.2825376574382 +430000 ekin = 2.82528572275416 | erot = 2.9196013800765 | epot = -19.0274247603835 | etot = -13.2825376575529 +431000 ekin = 2.73041359107529 | erot = 3.01000711728887 | epot = -19.0229583660374 | etot = -13.2825376576732 +432000 ekin = 2.64293211741183 | erot = 3.08992822754027 | epot = -19.0153980027419 | etot = -13.2825376577898 +433000 ekin = 2.5643487123274 | erot = 3.15643021828688 | epot = -19.0033165885191 | etot = -13.2825376579049 +434000 ekin = 2.49577139885486 | erot = 3.20696626802801 | epot = -18.9852753249085 | etot = -13.2825376580257 +435000 ekin = 2.43791477049345 | erot = 3.23932321271082 | epot = -18.9597756413533 | etot = -13.282537658149 +436000 ekin = 2.39117206292075 | erot = 3.25164920249633 | epot = -18.9253589236664 | etot = -13.2825376582494 +437000 ekin = 2.35579129858636 | erot = 3.24269240916056 | epot = -18.8810213660233 | etot = -13.2825376582763 +438000 ekin = 2.33215137598552 | erot = 3.2122573583515 | epot = -18.8269463925089 | etot = -13.2825376581719 +439000 ekin = 2.32106357051098 | erot = 3.16171527167181 | epot = -18.7653165000812 | etot = -13.2825376578984 +440000 ekin = 2.32396046468774 | erot = 3.09429994298168 | epot = -18.7007980651355 | etot = -13.282537657466 +441000 ekin = 2.34282585391452 | erot = 3.01497153468354 | epot = -18.640335045538 | etot = -13.2825376569399 +442000 ekin = 2.37979980925604 | erot = 2.92981680804556 | epot = -18.592154273725 | etot = -13.2825376564234 +443000 ekin = 2.43656228551105 | erot = 2.84513622245103 | epot = -18.5642361639989 | etot = -13.2825376560368 +444000 ekin = 2.51342571777136 | erot = 2.7665603961214 | epot = -18.5625237697588 | etot = -13.2825376558661 +445000 ekin = 2.60880718707288 | erot = 2.69827998895654 | epot = -18.5896248319851 | etot = -13.2825376559556 +446000 ekin = 2.71906096767751 | erot = 2.64257205052438 | epot = -18.6441706744987 | etot = -13.2825376562969 +447000 ekin = 2.83874401672896 | erot = 2.59965346897449 | epot = -18.7209351425399 | etot = -13.2825376568365 +448000 ekin = 2.96126772415897 | erot = 2.5678148089411 | epot = -18.8116201905962 | etot = -13.2825376574961 +449000 ekin = 3.07973256248984 | erot = 2.54376856118504 | epot = -18.9060387818655 | etot = -13.2825376581906 +450000 ekin = 3.18773299393897 | erot = 2.52315582293486 | epot = -18.9934264757104 | etot = -13.2825376588365 +451000 ekin = 3.28001368753319 | erot = 2.50120181208189 | epot = -19.063753158964 | etot = -13.2825376593489 +452000 ekin = 3.35296274689406 | erot = 2.47353158346045 | epot = -19.1090319899994 | etot = -13.2825376596449 +453000 ekin = 3.40494017429965 | erot = 2.43707428125779 | epot = -19.1245521152213 | etot = -13.2825376596638 +454000 ekin = 3.43637551402205 | erot = 2.39082250837186 | epot = -19.1097356817972 | etot = -13.2825376594033 +455000 ekin = 3.44952760873151 | erot = 2.33613006950087 | epot = -19.0681953371467 | etot = -13.2825376589143 +456000 ekin = 3.44799144671739 | erot = 2.27640153123032 | epot = -19.0069306362556 | etot = -13.2825376583079 +457000 ekin = 3.43601809741101 | erot = 2.21623652990966 | epot = -18.9347922850214 | etot = -13.2825376577007 +458000 ekin = 3.41788845142157 | erot = 2.1603621628938 | epot = -18.8607882715007 | etot = -13.2825376571853 +459000 ekin = 3.39749151939687 | erot = 2.11268532597155 | epot = -18.7927145021832 | etot = -13.2825376568148 +460000 ekin = 3.37812232252718 | erot = 2.07567909161626 | epot = -18.7363390707458 | etot = -13.2825376566023 +461000 ekin = 3.36231617612891 | erot = 2.05042996966763 | epot = -18.695283802365 | etot = -13.2825376565685 +462000 ekin = 3.3516010060682 | erot = 2.03669678982626 | epot = -18.6708354525534 | etot = -13.2825376566589 +463000 ekin = 3.34749626496938 | erot = 2.03201016323612 | epot = -18.6620440849644 | etot = -13.2825376567589 +464000 ekin = 3.35152548102323 | erot = 2.03372508145255 | epot = -18.6677882192986 | etot = -13.2825376568228 +465000 ekin = 3.36505604034897 | erot = 2.03980035193984 | epot = -18.6873940492544 | etot = -13.2825376569656 +466000 ekin = 3.38750814155411 | erot = 2.04917645651097 | epot = -18.7192222551879 | etot = -13.2825376571228 +467000 ekin = 3.41781846537007 | erot = 2.06078922447704 | epot = -18.7611453471536 | etot = -13.2825376573065 +468000 ekin = 3.45442517050212 | erot = 2.07383123667033 | epot = -18.8107940646966 | etot = -13.2825376575241 +469000 ekin = 3.49517146555834 | erot = 2.08763407955762 | epot = -18.8653432028907 | etot = -13.2825376577748 +470000 ekin = 3.53754304391518 | erot = 2.10145518357448 | epot = -18.9215358855326 | etot = -13.2825376580429 +471000 ekin = 3.57898487463084 | erot = 2.11439735084177 | epot = -18.9759198837659 | etot = -13.2825376582933 +472000 ekin = 3.61725786632598 | erot = 2.12555669055681 | epot = -19.0253522153561 | etot = -13.2825376584733 +473000 ekin = 3.65079380576263 | erot = 2.13440730770723 | epot = -19.0677387719965 | etot = -13.2825376585267 +474000 ekin = 3.67897471803139 | erot = 2.14127953357929 | epot = -19.1027919100348 | etot = -13.2825376584241 +475000 ekin = 3.70221628145293 | erot = 2.14765507905513 | epot = -19.1324090186972 | etot = -13.2825376581891 +476000 ekin = 3.72174790903021 | erot = 2.15602304576331 | epot = -19.1603086126937 | etot = -13.2825376579002 +477000 ekin = 3.73912018616709 | erot = 2.16928365664513 | epot = -19.1909415004644 | etot = -13.2825376576521 +478000 ekin = 3.75565100638758 | erot = 2.1899930971983 | epot = -19.2281817610922 | etot = -13.2825376575063 +479000 ekin = 3.77207488928686 | erot = 2.21984602917254 | epot = -19.2744585759276 | etot = -13.2825376574682 +480000 ekin = 3.78851866246341 | erot = 2.25959918548815 | epot = -19.3306555054526 | etot = -13.282537657501 +481000 ekin = 3.80616995061591 | erot = 2.3098465976453 | epot = -19.3985542055315 | etot = -13.2825376572703 +482000 ekin = 3.82906961959049 | erot = 2.37155747933625 | epot = -19.4831647566213 | etot = -13.2825376576945 +483000 ekin = 3.85390461343261 | erot = 2.44250735313214 | epot = -19.5789496246827 | etot = -13.2825376581179 +484000 ekin = 3.87679301499658 | erot = 2.51997841364319 | epot = -19.67930908719 | etot = -13.2825376585502 +485000 ekin = 3.89418558521177 | erot = 2.6008312618536 | epot = -19.7775545060503 | etot = -13.2825376589849 +486000 ekin = 3.90313775339899 | erot = 2.68139032002724 | epot = -19.8670657328067 | etot = -13.2825376593805 +487000 ekin = 3.90177537850701 | erot = 2.75761792311815 | epot = -19.9419309612886 | etot = -13.2825376596635 +488000 ekin = 3.889862131621 | erot = 2.82561628023752 | epot = -19.9980160716145 | etot = -13.282537659756 +489000 ekin = 3.86922231453781 | erot = 2.88229752819473 | epot = -20.0340575023524 | etot = -13.2825376596199 +490000 ekin = 3.84371636435403 | erot = 2.92590481083913 | epot = -20.0521588344865 | etot = -13.2825376592933 +491000 ekin = 3.81858290487071 | erot = 2.9560720610093 | epot = -20.0571926247727 | etot = -13.2825376588927 +492000 ekin = 3.79923632244415 | erot = 2.97333279544435 | epot = -20.0551067764556 | etot = -13.2825376585671 +493000 ekin = 3.78992062784184 | erot = 2.97831679174276 | epot = -20.0507750780124 | etot = -13.2825376584278 +494000 ekin = 3.79229313456423 | erot = 2.9705277109171 | epot = -20.0453585079524 | etot = -13.282537662471 +495000 ekin = 3.79451442394719 | erot = 2.93410724508575 | epot = -20.011159328423 | etot = -13.28253765939 +496000 ekin = 3.81062488236668 | erot = 2.88141942471639 | epot = -19.9745819636242 | etot = -13.2825376565411 +497000 ekin = 3.85788186105167 | erot = 2.8337274407664 | epot = -19.9741469603156 | etot = -13.2825376584975 +498000 ekin = 3.91884579383985 | erot = 2.78115548049834 | epot = -19.9825389376995 | etot = -13.2825376633613 +499000 ekin = 3.96315793686362 | erot = 2.70246806480193 | epot = -19.9481636596236 | etot = -13.2825376579581 +500000 ekin = 4.00272057627429 | erot = 2.6104605460005 | epot = -19.8957187797396 | etot = -13.2825376574648 +501000 ekin = 4.04216054274959 | erot = 2.51312796102747 | epot = -19.8378261606831 | etot = -13.2825376569061 +502000 ekin = 4.08330148514055 | erot = 2.41632704308052 | epot = -19.7821661846333 | etot = -13.2825376564122 +503000 ekin = 4.12765179374079 | erot = 2.32533692996321 | epot = -19.7355263797777 | etot = -13.2825376560737 +504000 ekin = 4.17571661390362 | erot = 2.24418432884543 | epot = -19.7024385986737 | etot = -13.2825376559247 +505000 ekin = 4.22673456415084 | erot = 2.17536462285507 | epot = -19.6846368429506 | etot = -13.2825376559447 +506000 ekin = 4.27886046446231 | erot = 2.11995169726186 | epot = -19.6813498177051 | etot = -13.2825376559809 +507000 ekin = 4.32989839510322 | erot = 2.07798999627042 | epot = -19.6904260476131 | etot = -13.2825376562394 +508000 ekin = 4.3768369745921 | erot = 2.0484622335072 | epot = -19.7078368645372 | etot = -13.2825376564379 +509000 ekin = 4.41701088937313 | erot = 2.0304046125134 | epot = -19.7299531584259 | etot = -13.2825376565393 +510000 ekin = 4.44869291188757 | erot = 2.0233924534456 | epot = -19.7546230218699 | etot = -13.2825376565367 +511000 ekin = 4.47114700664101 | erot = 2.02761863548855 | epot = -19.7813032985787 | etot = -13.2825376564492 +512000 ekin = 4.48448870189135 | erot = 2.04375687850346 | epot = -19.8107832368134 | etot = -13.2825376564186 +513000 ekin = 4.48914630707508 | erot = 2.07205454687262 | epot = -19.8437385103018 | etot = -13.2825376563541 +514000 ekin = 4.48557666179932 | erot = 2.11236294794912 | epot = -19.880477266066 | etot = -13.2825376563175 +515000 ekin = 4.47432723707008 | erot = 2.16436581139646 | epot = -19.9212307047954 | etot = -13.2825376563288 +516000 ekin = 4.45582679665326 | erot = 2.22719069336678 | epot = -19.9655551464159 | etot = -13.2825376563958 +517000 ekin = 4.43030463229704 | erot = 2.29935278530235 | epot = -20.0121950741138 | etot = -13.2825376565144 +518000 ekin = 4.39778184135852 | erot = 2.37880116113811 | epot = -20.0591206591697 | etot = -13.282537656673 +519000 ekin = 4.35811170485676 | erot = 2.46303435402768 | epot = -20.1036837157425 | etot = -13.2825376568581 +520000 ekin = 4.31103971552051 | erot = 2.54924277018622 | epot = -20.1428201427636 | etot = -13.2825376570569 +521000 ekin = 4.25625922128501 | erot = 2.63444730370309 | epot = -20.173244182248 | etot = -13.2825376572599 +522000 ekin = 4.19345339504261 | erot = 2.71562973710984 | epot = -20.1916207896092 | etot = -13.2825376574568 +523000 ekin = 4.12233106589696 | erot = 2.78987661785769 | epot = -20.1947453413877 | etot = -13.2825376576331 +524000 ekin = 4.04267462478795 | erot = 2.85456825314245 | epot = -20.1797805356988 | etot = -13.2825376577684 +525000 ekin = 3.95441508753717 | erot = 2.90762892529157 | epot = -20.1445816706651 | etot = -13.2825376578364 +526000 ekin = 3.85773415549755 | erot = 2.94781757723194 | epot = -20.0880893905407 | etot = -13.2825376578112 +527000 ekin = 3.75317337789126 | erot = 2.97499774805777 | epot = -20.0107087836244 | etot = -13.2825376576754 +528000 ekin = 3.6417156647281 | erot = 2.99029287548742 | epot = -19.9145462004724 | etot = -13.2825376602569 +529000 ekin = 3.5213345798146 | erot = 2.97329981123624 | epot = -19.7771720480706 | etot = -13.2825376570198 +530000 ekin = 3.40524483354961 | erot = 2.93138498576056 | epot = -19.6191674717665 | etot = -13.2825376524564 +531000 ekin = 3.31329586024631 | erot = 2.90771179337398 | epot = -19.503545306618 | etot = -13.2825376529977 +532000 ekin = 3.23028138423145 | erot = 2.91095227687854 | epot = -19.4237713182462 | etot = -13.2825376571362 +533000 ekin = 3.12254472504979 | erot = 2.92159652025145 | epot = -19.3266789030896 | etot = -13.2825376577884 +534000 ekin = 3.01044793877335 | erot = 2.93913625615111 | epot = -19.2321218524839 | etot = -13.2825376575594 +535000 ekin = 2.90665974197989 | erot = 2.96765394779521 | epot = -19.1568513472187 | etot = -13.2825376574435 +536000 ekin = 2.81267447143307 | erot = 3.00750648802701 | epot = -19.1027186169091 | etot = -13.282537657449 +537000 ekin = 2.72954271624314 | erot = 3.05761918512468 | epot = -19.0696995589408 | etot = -13.282537657573 +538000 ekin = 2.65787075123318 | erot = 3.1155333628036 | epot = -19.0559417718371 | etot = -13.2825376578003 +539000 ekin = 2.59787048049701 | erot = 3.17759265897041 | epot = -19.058000797571 | etot = -13.2825376581036 +540000 ekin = 2.54945648890533 | erot = 3.23927692411588 | epot = -19.0712710714641 | etot = -13.2825376584429 +541000 ekin = 2.51237864339879 | erot = 3.29568121874551 | epot = -19.0905975209143 | etot = -13.28253765877 +542000 ekin = 2.48636877597475 | erot = 3.34210880590418 | epot = -19.1110152409131 | etot = -13.2825376590342 +543000 ekin = 2.47126990556773 | erot = 3.37470651251081 | epot = -19.1285140772705 | etot = -13.282537659192 +544000 ekin = 2.46711428277069 | erot = 3.39103758941789 | epot = -19.1406895314063 | etot = -13.2825376592177 +545000 ekin = 2.47411735000801 | erot = 3.39046709617408 | epot = -19.1471221052938 | etot = -13.2825376591117 +546000 ekin = 2.49256786330982 | erot = 3.37425739407446 | epot = -19.1493629162877 | etot = -13.2825376589034 +547000 ekin = 2.52261985355643 | erot = 3.34533431810425 | epot = -19.1504918303061 | etot = -13.2825376586455 +548000 ekin = 2.56402294022763 | erot = 3.30777050324809 | epot = -19.1543311018765 | etot = -13.2825376584007 +549000 ekin = 2.61585467172408 | erot = 3.26610888708041 | epot = -19.1645012170318 | etot = -13.2825376582273 +550000 ekin = 2.67632806502137 | erot = 3.22468583527721 | epot = -19.1835515584625 | etot = -13.2825376581639 +551000 ekin = 2.74273542047784 | erot = 3.18709627675137 | epot = -19.212369355452 | etot = -13.2825376582228 +552000 ekin = 2.81155537633641 | erot = 3.15588528380799 | epot = -19.2499783185349 | etot = -13.2825376583905 +553000 ekin = 2.87870715456312 | erot = 3.13247774360667 | epot = -19.2937225568045 | etot = -13.2825376586348 +554000 ekin = 2.93989960588913 | erot = 3.11729757853032 | epot = -19.3397348433338 | etot = -13.2825376589144 +555000 ekin = 2.99100571713839 | erot = 3.10999728881187 | epot = -19.3835406651408 | etot = -13.2825376591905 +556000 ekin = 3.02839929469222 | erot = 3.10971957917835 | epot = -19.4206565333019 | etot = -13.2825376594313 +557000 ekin = 3.04921300214531 | erot = 3.11533545055502 | epot = -19.4470861123157 | etot = -13.2825376596154 +558000 ekin = 3.05150347330643 | erot = 3.12563190762761 | epot = -19.4596730406651 | etot = -13.282537659731 +559000 ekin = 3.03432873632176 | erot = 3.13944482423642 | epot = -19.4563112203321 | etot = -13.2825376597739 +560000 ekin = 2.99775269247934 | erot = 3.15574356338642 | epot = -19.4360339156122 | etot = -13.2825376597465 +561000 ekin = 2.942791717946 | erot = 3.17367577834175 | epot = -19.399005155943 | etot = -13.2825376596552 +562000 ekin = 2.87131567491456 | erot = 3.19257954674671 | epot = -19.3464328811715 | etot = -13.2825376595102 +563000 ekin = 2.78591370477175 | erot = 3.21196929020305 | epot = -19.280420654299 | etot = -13.2825376593242 +564000 ekin = 2.68973533676632 | erot = 3.2315030248807 | epot = -19.2037760207577 | etot = -13.2825376591107 +565000 ekin = 2.58631900803934 | erot = 3.25094003295475 | epot = -19.119796699877 | etot = -13.2825376588829 +566000 ekin = 2.47942134876985 | erot = 3.27009788588037 | epot = -19.0320568933032 | etot = -13.282537658653 +567000 ekin = 2.37285930824509 | erot = 3.28881390753205 | epot = -18.9442108742075 | etot = -13.2825376584304 +568000 ekin = 2.27037477203514 | erot = 3.30691420257913 | epot = -18.8598266328372 | etot = -13.2825376582229 +569000 ekin = 2.17552646993524 | erot = 3.32418852070849 | epot = -18.7822526486799 | etot = -13.2825376580362 +570000 ekin = 2.0916071735766 | erot = 3.34036686781736 | epot = -18.7145116992692 | etot = -13.2825376578753 +571000 ekin = 2.02157831416005 | erot = 3.35509336874294 | epot = -18.6592093406479 | etot = -13.2825376577449 +572000 ekin = 1.96800973250246 | erot = 3.36789498999432 | epot = -18.6184423801486 | etot = -13.2825376576519 +573000 ekin = 1.93301131086791 | erot = 3.37814685793653 | epot = -18.5936958264077 | etot = -13.2825376576033 +574000 ekin = 1.91814454491553 | erot = 3.38504063675326 | epot = -18.5857228392773 | etot = -13.2825376576086 +575000 ekin = 1.92430832573438 | erot = 3.38756624559585 | epot = -18.5944122290066 | etot = -13.2825376576764 +576000 ekin = 1.9516044746804 | erot = 3.38452119824724 | epot = -18.6186633307411 | etot = -13.2825376578134 +577000 ekin = 1.99920036892028 | erot = 3.37456184631277 | epot = -18.6562998732547 | etot = -13.2825376580217 +578000 ekin = 2.06522335780326 | erot = 3.3563097483278 | epot = -18.7040707644236 | etot = -13.2825376582925 +579000 ekin = 2.14673519282893 | erot = 3.32851940881583 | epot = -18.7577922602505 | etot = -13.2825376586057 +580000 ekin = 2.23983758245539 | erot = 3.29029959753275 | epot = -18.8126748389157 | etot = -13.2825376589276 +581000 ekin = 2.33993889925887 | erot = 3.2413588198074 | epot = -18.8638353782815 | etot = -13.2825376592153 +582000 ekin = 2.44216781901565 | erot = 3.18222403799831 | epot = -18.9069295164397 | etot = -13.2825376594258 +583000 ekin = 2.54186285338052 | erot = 3.1143690597616 | epot = -18.9387695726707 | etot = -13.2825376595286 +584000 ekin = 2.63514321917816 | erot = 3.04016994422167 | epot = -18.9578508227168 | etot = -13.2825376593169 +585000 ekin = 2.72038124549096 | erot = 2.96231486728252 | epot = -18.9652337720559 | etot = -13.2825376592824 +586000 ekin = 2.7952974207905 | erot = 2.88397447346059 | epot = -18.9618095534243 | etot = -13.2825376591732 +587000 ekin = 2.85803030912891 | erot = 2.80849541231913 | epot = -18.9490633804701 | etot = -13.2825376590221 +588000 ekin = 2.90761924156397 | erot = 2.73897208361712 | epot = -18.9291289840422 | etot = -13.2825376588611 +589000 ekin = 2.94382190769964 | erot = 2.67796026302752 | epot = -18.9043198294429 | etot = -13.2825376587158 +590000 ekin = 2.96693832518019 | erot = 2.6272442019698 | epot = -18.8767201857498 | etot = -13.2825376585998 +591000 ekin = 2.9776673784336 | erot = 2.58778349308244 | epot = -18.8479885300359 | etot = -13.2825376585198 +592000 ekin = 2.97699718658232 | erot = 2.55971358412153 | epot = -18.8192484291808 | etot = -13.2825376584769 +593000 ekin = 2.96611919165071 | erot = 2.54241252024637 | epot = -18.7910693703647 | etot = -13.2825376584677 +594000 ekin = 2.94635665290357 | erot = 2.53461934100801 | epot = -18.7635136523971 | etot = -13.2825376584855 +595000 ekin = 2.91908569710317 | erot = 2.53443482988756 | epot = -18.736058185673 | etot = -13.2825376586822 +596000 ekin = 2.88535047381584 | erot = 2.53857982682822 | epot = -18.706467959406 | etot = -13.2825376587619 +597000 ekin = 2.84590859895571 | erot = 2.54482361731877 | epot = -18.6732698750857 | etot = -13.2825376588112 +598000 ekin = 2.80153060629686 | erot = 2.55163242418938 | epot = -18.6357006893087 | etot = -13.2825376588225 +599000 ekin = 2.75300405718648 | erot = 2.55803363009657 | epot = -18.5935753460797 | etot = -13.2825376587966 +600000 ekin = 2.70110632480755 | erot = 2.56364667647513 | epot = -18.5472906600213 | etot = -13.2825376587386 +601000 ekin = 2.64657369870734 | erot = 2.56865533019019 | epot = -18.4977666875495 | etot = -13.282537658652 +602000 ekin = 2.59009198471546 | erot = 2.5737572619282 | epot = -18.4463869051824 | etot = -13.2825376585387 +603000 ekin = 2.532310533728 | erot = 2.58010020265793 | epot = -18.3949483947879 | etot = -13.282537658402 +604000 ekin = 2.47386381071126 | erot = 2.58919184015783 | epot = -18.3455933091172 | etot = -13.2825376582481 +605000 ekin = 2.41538802269351 | erot = 2.60277705144679 | epot = -18.3007027322262 | etot = -13.2825376580859 +606000 ekin = 2.35753010243637 | erot = 2.62269152368394 | epot = -18.2627592840459 | etot = -13.2825376579255 +607000 ekin = 2.30095094646976 | erot = 2.65066096470521 | epot = -18.2341495689621 | etot = -13.2825376577872 +608000 ekin = 2.24632550980833 | erot = 2.68812711798965 | epot = -18.2169902854651 | etot = -13.2825376576671 +609000 ekin = 2.19433984204655 | erot = 2.73619296832811 | epot = -18.2130704679535 | etot = -13.2825376575789 +610000 ekin = 2.1456873411568 | erot = 2.79546287797992 | epot = -18.2236878766662 | etot = -13.2825376575294 +611000 ekin = 2.10106577311586 | erot = 2.86594569746529 | epot = -18.2495491281048 | etot = -13.2825376575236 +612000 ekin = 2.0611756976334 | erot = 2.94698805374731 | epot = -18.2907014089446 | etot = -13.2825376575639 +613000 ekin = 2.02671979093704 | erot = 3.03724338411882 | epot = -18.3465008327059 | etot = -13.28253765765 +614000 ekin = 1.99840061160153 | erot = 3.13468327208674 | epot = -18.4156215414674 | etot = -13.2825376577792 +615000 ekin = 1.97691265350056 | erot = 3.2366575694735 | epot = -18.496107880919 | etot = -13.282537657945 +616000 ekin = 1.96292427457188 | erot = 3.34000833576675 | epot = -18.5854702684777 | etot = -13.2825376581391 +617000 ekin = 1.95704706954883 | erot = 3.44123904148788 | epot = -18.6808237693867 | etot = -13.28253765835 +618000 ekin = 1.959794260624 | erot = 3.53673433570158 | epot = -18.7790662548898 | etot = -13.2825376585642 +619000 ekin = 1.9715343673676 | erot = 3.62301686059804 | epot = -18.8770888867321 | etot = -13.2825376587665 +620000 ekin = 1.99244950084197 | erot = 3.69701656992999 | epot = -18.972003729714 | etot = -13.2825376589421 +621000 ekin = 2.02250680812395 | erot = 3.75631711882003 | epot = -19.0613615860228 | etot = -13.2825376590788 +622000 ekin = 2.06144629221926 | erot = 3.79933797526636 | epot = -19.1433219266566 | etot = -13.2825376591709 +623000 ekin = 2.10878075941396 | erot = 3.8254151393852 | epot = -19.2167335580189 | etot = -13.2825376592197 +624000 ekin = 2.16379839199852 | erot = 3.83475982185834 | epot = -19.2810958730921 | etot = -13.2825376592353 +625000 ekin = 2.22555932783782 | erot = 3.82830035124808 | epot = -19.3363973383196 | etot = -13.2825376592337 +626000 ekin = 2.29288544261924 | erot = 3.8074411034664 | epot = -19.3828642053187 | etot = -13.2825376592331 +627000 ekin = 2.36435394306741 | erot = 3.77379464740524 | epot = -19.4206862497203 | etot = -13.2825376592476 +628000 ekin = 2.4383143267512 | erot = 3.72895154256394 | epot = -19.4498035285972 | etot = -13.2825376592821 +629000 ekin = 2.51294897945051 | erot = 3.67434156157469 | epot = -19.4698282003552 | etot = -13.28253765933 +630000 ekin = 2.58638771765393 | erot = 3.61121141783299 | epot = -19.4801367948617 | etot = -13.2825376593748 +631000 ekin = 2.65686759984471 | erot = 3.54070434321331 | epot = -19.4801096088491 | etot = -13.2825376657911 +632000 ekin = 2.7229119026317 | erot = 3.46399577716167 | epot = -19.4694453501616 | etot = -13.2825376703683 +633000 ekin = 2.78348672610773 | erot = 3.38241264799394 | epot = -19.4484370443956 | etot = -13.2825376702939 +634000 ekin = 2.83810143013093 | erot = 3.29749507667659 | epot = -19.4181341769767 | etot = -13.2825376701692 +635000 ekin = 2.88683118401642 | erot = 3.21096793801023 | epot = -19.3803367920312 | etot = -13.2825376700046 +636000 ekin = 2.93026618629758 | erot = 3.12465298496329 | epot = -19.3374568410755 | etot = -13.2825376698146 +637000 ekin = 2.96941056884663 | erot = 3.04036924656817 | epot = -19.2923174850264 | etot = -13.2825376696116 +638000 ekin = 3.0055616969203 | erot = 2.95987410217464 | epot = -19.2479734684973 | etot = -13.2825376694023 +639000 ekin = 3.04019340863902 | erot = 2.88486846877173 | epot = -19.2075995465998 | etot = -13.282537669189 +640000 ekin = 3.07485121522857 | erot = 2.81704601028329 | epot = -19.1744348944859 | etot = -13.282537668974 +641000 ekin = 3.11105408027351 | erot = 2.75813097964004 | epot = -19.1517227286789 | etot = -13.2825376687654 +642000 ekin = 3.15019312326614 | erot = 2.70984405485486 | epot = -19.1425748467004 | etot = -13.2825376685794 +643000 ekin = 3.19342381263007 | erot = 2.6737639947772 | epot = -19.1497254758466 | etot = -13.2825376684393 +644000 ekin = 3.24155882074965 | erot = 2.65109893593392 | epot = -19.1751954250542 | etot = -13.2825376683706 +645000 ekin = 3.29497575522052 | erot = 2.64241916696972 | epot = -19.2199325905852 | etot = -13.282537668395 +646000 ekin = 3.35355393406662 | erot = 2.6474169032197 | epot = -19.2835085058124 | etot = -13.2825376685261 +647000 ekin = 3.41664956860753 | erot = 2.66474995394781 | epot = -19.3639371913219 | etot = -13.2825376687666 +648000 ekin = 3.48311410605676 | erot = 2.69200913896285 | epot = -19.4576609141254 | etot = -13.2825376691058 +649000 ekin = 3.55135925694157 | erot = 2.72583530733012 | epot = -19.5597322337903 | etot = -13.2825376695186 +650000 ekin = 3.61947301797256 | erot = 2.76220049491302 | epot = -19.66421118285 | etot = -13.2825376699645 +651000 ekin = 3.68538880274599 | erot = 2.7968481634757 | epot = -19.7647746366125 | etot = -13.2825376703908 +652000 ekin = 3.74709908730764 | erot = 2.82584894414338 | epot = -19.8554857021924 | etot = -13.2825376707414 +653000 ekin = 3.80288488877765 | erot = 2.84617490646512 | epot = -19.9315974662116 | etot = -13.2825376709688 +654000 ekin = 3.85151192348354 | erot = 2.8561531933117 | epot = -19.990202787845 | etot = -13.2825376710498 +655000 ekin = 3.89233743676938 | erot = 2.8556624036667 | epot = -20.0305375114281 | etot = -13.282537670992 +656000 ekin = 3.92529306043646 | erot = 2.84600373605527 | epot = -20.0538344673234 | etot = -13.2825376708317 +657000 ekin = 3.95074924371718 | erot = 2.82948452039907 | epot = -20.0627714347384 | etot = -13.2825376706221 +658000 ekin = 3.96930448524318 | erot = 2.8088410501164 | epot = -20.0606832057771 | etot = -13.2825376704176 +659000 ekin = 3.98156254977942 | erot = 2.78666073058104 | epot = -20.0507609506214 | etot = -13.282537670261 +660000 ekin = 3.98794995383628 | erot = 2.76493225942287 | epot = -20.0354198834365 | etot = -13.2825376701774 +661000 ekin = 3.98860416115366 | erot = 2.74479055428754 | epot = -20.015932385614 | etot = -13.2825376701728 +662000 ekin = 3.9833373621284 | erot = 2.72646306735558 | epot = -19.9923380997221 | etot = -13.2825376702381 +663000 ekin = 3.97166196864596 | erot = 2.70938404532092 | epot = -19.963583684321 | etot = -13.2825376703541 +664000 ekin = 3.95286211460538 | erot = 2.69242500163181 | epot = -19.9278247867315 | etot = -13.2825376704943 +665000 ekin = 3.92609780976883 | erot = 2.67418491171738 | epot = -19.8828203921176 | etot = -13.2825376706314 +666000 ekin = 3.89053574203668 | erot = 2.65328635574204 | epot = -19.8263597685171 | etot = -13.2825376707384 +667000 ekin = 3.8455051846995 | erot = 2.62863029044565 | epot = -19.7566731459372 | etot = -13.2825376707921 +668000 ekin = 3.79067534881142 | erot = 2.59957256262293 | epot = -19.6727855822096 | etot = -13.2825376707752 +669000 ekin = 3.7262419486302 | erot = 2.56600183381255 | epot = -19.5747814531206 | etot = -13.2825376706778 +670000 ekin = 3.65309967706656 | erot = 2.52832169427138 | epot = -19.4639590418358 | etot = -13.2825376704979 +671000 ekin = 3.57296811019995 | erot = 2.48736383191386 | epot = -19.342869612354 | etot = -13.2825376702402 +672000 ekin = 3.48843263532053 | erot = 2.44427271264383 | epot = -19.2152430178819 | etot = -13.2825376699176 +673000 ekin = 3.40286035230263 | erot = 2.40039617767022 | epot = -19.0857941995252 | etot = -13.2825376695524 +674000 ekin = 3.32015657281286 | erot = 2.35719425457146 | epot = -18.9598884965615 | etot = -13.2825376691772 +675000 ekin = 3.24436019808318 | erot = 2.3161584141183 | epot = -18.8430562810336 | etot = -13.2825376688321 +676000 ekin = 3.17913583606218 | erot = 2.27873161512007 | epot = -18.7404051197388 | etot = -13.2825376685566 +677000 ekin = 3.12743284478882 | erot = 2.24616920609518 | epot = -18.656139719201 | etot = -13.282537668317 +678000 ekin = 3.09116321203348 | erot = 2.21938913067101 | epot = -18.5930900109803 | etot = -13.2825376682758 +679000 ekin = 3.06996492216854 | erot = 2.19955802308236 | epot = -18.5520606135364 | etot = -13.2825376682855 +680000 ekin = 3.06282540104525 | erot = 2.1876705770889 | epot = -18.5330336464577 | etot = -13.2825376683235 +681000 ekin = 3.06856941757744 | erot = 2.18446333304044 | epot = -18.5355704189915 | etot = -13.2825376683736 +682000 ekin = 3.08614503867108 | erot = 2.19031007374487 | epot = -18.558992780881 | etot = -13.282537668465 +683000 ekin = 3.11401676516072 | erot = 2.20483123960418 | epot = -18.6013856734434 | etot = -13.2825376686785 +684000 ekin = 3.14994970495273 | erot = 2.22703766522701 | epot = -18.6595250391531 | etot = -13.2825376689733 +685000 ekin = 3.19138817293996 | erot = 2.25525783712498 | epot = -18.7291836793918 | etot = -13.2825376693269 +686000 ekin = 3.23553597362021 | erot = 2.28721755219637 | epot = -18.8052911955215 | etot = -13.2825376697049 +687000 ekin = 3.27958856788279 | erot = 2.32030038563253 | epot = -18.8824266235811 | etot = -13.2825376700658 +688000 ekin = 3.32103493723499 | erot = 2.35186996598162 | epot = -18.9554425735786 | etot = -13.282537670362 +689000 ekin = 3.35799818037969 | erot = 2.37963585731743 | epot = -19.0201717082469 | etot = -13.2825376705498 +690000 ekin = 3.38953188175939 | erot = 2.40199807237719 | epot = -19.0740676247395 | etot = -13.2825376706029 +691000 ekin = 3.4157714469421 | erot = 2.41828305274825 | epot = -19.1165921702108 | etot = -13.2825376705204 +692000 ekin = 3.43789562335505 | erot = 2.42879295704677 | epot = -19.1492262507342 | etot = -13.2825376703324 +693000 ekin = 3.45784949823239 | erot = 2.43469159317282 | epot = -19.1750787614881 | etot = -13.2825376700829 +694000 ekin = 3.47795427967203 | erot = 2.43774070867895 | epot = -19.1982326581721 | etot = -13.2825376698211 +695000 ekin = 3.50053093039304 | erot = 2.4399713160839 | epot = -19.2230399160612 | etot = -13.2825376695842 +696000 ekin = 3.52761050730482 | erot = 2.44340337549077 | epot = -19.2535515521878 | etot = -13.2825376693922 +697000 ekin = 3.56079077323185 | erot = 2.44986396553548 | epot = -19.2931924080162 | etot = -13.2825376692489 +698000 ekin = 3.60121696147781 | erot = 2.46089758485735 | epot = -19.344652215487 | etot = -13.2825376691518 +699000 ekin = 3.64961213279439 | erot = 2.47770733426397 | epot = -19.4098571361632 | etot = -13.2825376691048 +700000 ekin = 3.70626748084738 | erot = 2.50104915956855 | epot = -19.4898543095423 | etot = -13.2825376691264 +701000 ekin = 3.77093513696172 | erot = 2.53103621287676 | epot = -19.5845090190851 | etot = -13.2825376692466 +702000 ekin = 3.84262768940316 | erot = 2.56687733849248 | epot = -19.692042697393 | etot = -13.2825376694974 +703000 ekin = 3.91940034762487 | erot = 2.606641106386 | epot = -19.8085791239058 | etot = -13.2825376698949 +704000 ekin = 3.99823585473084 | erot = 2.64716826818578 | epot = -19.9279417933416 | etot = -13.282537670425 +705000 ekin = 4.07514464413388 | erot = 2.68423896185882 | epot = -20.0419212770262 | etot = -13.2825376710335 +706000 ekin = 4.14554203036204 | erot = 2.71304391275063 | epot = -20.1411236147438 | etot = -13.2825376716311 +707000 ekin = 4.20487575193296 | erot = 2.72892533730943 | epot = -20.2163387613507 | etot = -13.2825376721083 +708000 ekin = 4.24938283126103 | erot = 2.72825870748057 | epot = -20.2601792111048 | etot = -13.2825376723632 +709000 ekin = 4.27678612884219 | erot = 2.70926619646602 | epot = -20.2685899976397 | etot = -13.2825376723315 +710000 ekin = 4.28673081640694 | erot = 2.67252621891708 | epot = -20.2417947073323 | etot = -13.2825376720083 +711000 ekin = 4.28082322621957 | erot = 2.62101051796723 | epot = -20.1843714156378 | etot = -13.282537671451 +712000 ekin = 4.26225868778 | erot = 2.55962600084258 | epot = -20.1044223593835 | etot = -13.2825376707609 +713000 ekin = 4.23515498223018 | erot = 2.4944028055444 | epot = -20.0120954578277 | etot = -13.2825376700531 +714000 ekin = 4.20378550521692 | erot = 2.43156567584085 | epot = -19.917888850485 | etot = -13.2825376694272 +715000 ekin = 4.17190188733734 | erot = 2.37671476691363 | epot = -19.8311543232015 | etot = -13.2825376689505 +716000 ekin = 4.14226649349206 | erot = 2.3342523697806 | epot = -19.7590565319274 | etot = -13.2825376686548 +717000 ekin = 4.11642945244376 | erot = 2.30708700175745 | epot = -19.7060541227433 | etot = -13.2825376685421 +718000 ekin = 4.09471959165695 | erot = 2.29657561670706 | epot = -19.6738328769572 | etot = -13.2825376685932 +719000 ekin = 4.07639008592127 | erot = 2.30263774999632 | epot = -19.6615655046944 | etot = -13.2825376687768 +720000 ekin = 4.05985922916209 | erot = 2.32397934765001 | epot = -19.6663762458682 | etot = -13.2825376690561 +721000 ekin = 4.04299880693399 | erot = 2.35837721353457 | epot = -19.6839136898589 | etot = -13.2825376693903 +722000 ekin = 4.02343688315899 | erot = 2.40299878610026 | epot = -19.7089733390021 | etot = -13.2825376697429 +723000 ekin = 3.99884065343804 | erot = 2.45471133767568 | epot = -19.7360896611936 | etot = -13.2825376700799 +724000 ekin = 3.96717167902019 | erot = 2.51036796126357 | epot = -19.7600773106559 | etot = -13.2825376703722 +725000 ekin = 3.92690441967021 | erot = 2.56705586836307 | epot = -19.776497958628 | etot = -13.2825376705947 +726000 ekin = 3.877296379763 | erot = 2.62227216901836 | epot = -19.7821062194432 | etot = -13.2825376706619 +727000 ekin = 3.81909687723751 | erot = 2.67389404657874 | epot = -19.7755285945101 | etot = -13.2825376706939 +728000 ekin = 3.75316507804808 | erot = 2.7209643611948 | epot = -19.7566671098371 | etot = -13.2825376705942 +729000 ekin = 3.68121241124831 | erot = 2.76353487071471 | epot = -19.7272849523308 | etot = -13.2825376703678 +730000 ekin = 3.6059508327336 | erot = 2.8025565644494 | epot = -19.6910450672226 | etot = -13.2825376700396 +731000 ekin = 3.5308358576752 | erot = 2.83972569859104 | epot = -19.653099225923 | etot = -13.2825376696568 +732000 ekin = 3.45966885133483 | erot = 2.87715368835431 | epot = -19.6193602089727 | etot = -13.2825376692835 +733000 ekin = 3.39612153666129 | erot = 2.91688280104535 | epot = -19.5955420066942 | etot = -13.2825376689875 +734000 ekin = 3.34327992468391 | erot = 2.96033658921789 | epot = -19.586154182727 | etot = -13.2825376688252 +735000 ekin = 3.30330112894221 | erot = 3.00783596110657 | epot = -19.5936747588771 | etot = -13.2825376688283 +736000 ekin = 3.27724072963153 | erot = 3.05831043253391 | epot = -19.6180888311626 | etot = -13.2825376689972 +737000 ekin = 3.26506253896072 | erot = 3.10929392283094 | epot = -19.6568941310923 | etot = -13.2825376693006 +738000 ekin = 3.26580566526431 | erot = 3.15723003734709 | epot = -19.7055733722939 | etot = -13.2825376696825 +739000 ekin = 3.27786090585715 | erot = 3.19803615726732 | epot = -19.7584347331987 | etot = -13.2825376700742 +740000 ekin = 3.29929519802999 | erot = 3.22780296867075 | epot = -19.8096358371115 | etot = -13.2825376704108 +741000 ekin = 3.32815980265726 | erot = 3.24345768500962 | epot = -19.8541551583124 | etot = -13.2825376706455 +742000 ekin = 3.36272243968287 | erot = 3.2432241961257 | epot = -19.8884843065695 | etot = -13.282537670761 +743000 ekin = 3.40154954264288 | erot = 3.2265963503818 | epot = -19.910683563855 | etot = -13.2825376708303 +744000 ekin = 3.4435569016163 | erot = 3.19405338784973 | epot = -19.9201479602027 | etot = -13.2825376707366 +745000 ekin = 3.48810285816643 | erot = 3.1476343280298 | epot = -19.9182748567922 | etot = -13.2825376705959 +746000 ekin = 3.53467364483636 | erot = 3.09004249683477 | epot = -19.9072538121133 | etot = -13.2825376704422 +747000 ekin = 3.58273489719278 | erot = 3.02422947594395 | epot = -19.8895020434337 | etot = -13.282537670297 +748000 ekin = 3.63163431992382 | erot = 2.95313859311453 | epot = -19.8673105832095 | etot = -13.2825376701711 +749000 ekin = 3.68055410772631 | erot = 2.87956450536645 | epot = -19.8426562831615 | etot = -13.2825376700687 +750000 ekin = 3.72850264878195 | erot = 2.80607481970415 | epot = -19.8171151384803 | etot = -13.2825376699942 +751000 ekin = 3.77431992735756 | erot = 2.73492674317463 | epot = -19.7917843404902 | etot = -13.282537669958 +752000 ekin = 3.81667135032455 | erot = 2.66792933662917 | epot = -19.7671383569314 | etot = -13.2825376699777 +753000 ekin = 3.85401538818405 | erot = 2.60623951614805 | epot = -19.7427925744073 | etot = -13.2825376700752 +754000 ekin = 3.88455267934827 | erot = 2.55013273026535 | epot = -19.7172230798809 | etot = -13.2825376702673 +755000 ekin = 3.90620090059213 | erot = 2.49884999016387 | epot = -19.6875885613037 | etot = -13.2825376705477 +756000 ekin = 3.91710462659181 | erot = 2.45069600001941 | epot = -19.6503382971558 | etot = -13.2825376705446 +757000 ekin = 3.9172579202584 | erot = 2.40369183428787 | epot = -19.6034874252701 | etot = -13.2825376707238 +758000 ekin = 3.9062285486505 | erot = 2.35617894285691 | epot = -19.5449451622691 | etot = -13.2825376707616 +759000 ekin = 3.88450313649663 | erot = 2.30751185300537 | epot = -19.4745526600901 | etot = -13.2825376705881 +760000 ekin = 3.85399004377755 | erot = 2.25863561783757 | epot = -19.395163331816 | etot = -13.2825376702009 +761000 ekin = 3.81799666982571 | erot = 2.21208980046811 | epot = -19.3126241399681 | etot = -13.2825376696743 +762000 ekin = 3.78022631319321 | erot = 2.17128933430875 | epot = -19.2340533167241 | etot = -13.2825376692221 +763000 ekin = 3.7366180252016 | erot = 2.13809664147806 | epot = -19.1572523356113 | etot = -13.2825376689316 +764000 ekin = 3.68660767297656 | erot = 2.11458113784664 | epot = -19.0837264795493 | etot = -13.2825376687261 +765000 ekin = 3.63152213040596 | erot = 2.10258243850173 | epot = -19.0166422375194 | etot = -13.2825376686117 +766000 ekin = 3.57217194872735 | erot = 2.1031936475929 | epot = -18.9579032648434 | etot = -13.2825376685232 +767000 ekin = 3.50915043230658 | erot = 2.11696161070578 | epot = -18.9086497115305 | etot = -13.2825376685181 +768000 ekin = 3.44287730030143 | erot = 2.14384189418983 | epot = -18.8692568629862 | etot = -13.282537668495 +769000 ekin = 3.37407811668166 | erot = 2.18352203430368 | epot = -18.8401378194328 | etot = -13.2825376684474 +770000 ekin = 3.30402691102912 | erot = 2.23544699328996 | epot = -18.8220115727027 | etot = -13.2825376683836 +771000 ekin = 3.23454927904009 | erot = 2.29870117920768 | epot = -18.8157881266211 | etot = -13.2825376683733 +772000 ekin = 3.16778213081539 | erot = 2.37165603567085 | epot = -18.8219758348638 | etot = -13.2825376683776 +773000 ekin = 3.10585178825157 | erot = 2.45189360020701 | epot = -18.8402830568753 | etot = -13.2825376684167 +774000 ekin = 3.05132445362867 | erot = 2.53742495789882 | epot = -18.871287079784 | etot = -13.2825376682565 +775000 ekin = 3.00630147843413 | erot = 2.62609752201218 | epot = -18.9149366688656 | etot = -13.2825376684193 +776000 ekin = 2.97144443264239 | erot = 2.71477730985895 | epot = -18.9687594110712 | etot = -13.2825376685698 +777000 ekin = 2.94698171102012 | erot = 2.80100976983049 | epot = -19.0305291495212 | etot = -13.2825376686706 +778000 ekin = 2.93288277550831 | erot = 2.88339388730573 | epot = -19.098814331498 | etot = -13.282537668684 +779000 ekin = 2.92910730289328 | erot = 2.96183002798064 | epot = -19.1734749994681 | etot = -13.2825376685942 +780000 ekin = 2.93579388568063 | erot = 3.03750518021602 | epot = -19.2558367343219 | etot = -13.2825376684252 +781000 ekin = 2.95325630950229 | erot = 3.11251463627355 | epot = -19.3483086140145 | etot = -13.2825376682386 +782000 ekin = 2.98176618547997 | erot = 3.18917136100467 | epot = -19.453475214596 | etot = -13.2825376681113 +783000 ekin = 3.02122758220232 | erot = 3.26921648813326 | epot = -19.5729817384412 | etot = -13.2825376681056 +784000 ekin = 3.07089714795214 | erot = 3.35319620066784 | epot = -19.706631016868 | etot = -13.2825376682481 +785000 ekin = 3.12925653034025 | erot = 3.44018487512673 | epot = -19.8519790739953 | etot = -13.2825376685283 +786000 ekin = 3.19405797125446 | erot = 3.52788200321986 | epot = -20.0044776433832 | etot = -13.2825376689089 +787000 ekin = 3.26249776188221 | erot = 3.61297785906456 | epot = -20.1580132902899 | etot = -13.2825376693431 +788000 ekin = 3.33144967160237 | erot = 3.69161943951618 | epot = -20.3056067809067 | etot = -13.2825376697881 +789000 ekin = 3.3977055617303 | erot = 3.7598253120626 | epot = -20.4400685440047 | etot = -13.2825376702118 +790000 ekin = 3.45820395550971 | erot = 3.81377941396282 | epot = -20.5545210400606 | etot = -13.282537670588 +791000 ekin = 3.51015148124692 | erot = 3.85000835168307 | epot = -20.6426975044819 | etot = -13.2825376715519 +792000 ekin = 3.54776564943404 | erot = 3.86447708281896 | epot = -20.6947804042004 | etot = -13.2825376719474 +793000 ekin = 3.56673386234454 | erot = 3.85375177260368 | epot = -20.7030233071259 | etot = -13.2825376721777 +794000 ekin = 3.56535433495117 | erot = 3.8159958528987 | epot = -20.6638878600464 | etot = -13.2825376721966 +795000 ekin = 3.5433642377304 | erot = 3.75111846557778 | epot = -20.5770203752941 | etot = -13.2825376719859 +796000 ekin = 3.50191265631727 | erot = 3.66102926484438 | epot = -20.4454795927271 | etot = -13.2825376715655 +797000 ekin = 3.44331621140757 | erot = 3.54957138818473 | epot = -20.2754252705807 | etot = -13.2825376709884 +798000 ekin = 3.37066053438385 | erot = 3.42213246910246 | epot = -20.0753306738125 | etot = -13.2825376703262 +799000 ekin = 3.28735656783115 | erot = 3.28504268659738 | epot = -19.854936924078 | etot = -13.2825376696495 +800000 ekin = 3.19676141014365 | erot = 3.14491706729739 | epot = -19.6242161464546 | etot = -13.2825376690136 +801000 ekin = 3.1019338834663 | erot = 3.00807795311394 | epot = -19.3925495050332 | etot = -13.282537668453 +802000 ekin = 3.00553736754957 | erot = 2.88012979878413 | epot = -19.1682048343172 | etot = -13.2825376679835 +803000 ekin = 2.90985246624439 | erot = 2.76569078056438 | epot = -18.9580809144186 | etot = -13.2825376676099 +804000 ekin = 2.81683808713677 | erot = 2.66824302179126 | epot = -18.7676187762615 | etot = -13.2825376673335 +805000 ekin = 2.72818412044707 | erot = 2.59005510941686 | epot = -18.6007768970192 | etot = -13.2825376671552 +806000 ekin = 2.64532439255026 | erot = 2.53214862203847 | epot = -18.4600106816661 | etot = -13.2825376670774 +807000 ekin = 2.56941186666319 | erot = 2.49430692057274 | epot = -18.3462564543342 | etot = -13.2825376670982 +808000 ekin = 2.50128142888609 | erot = 2.47514940737337 | epot = -18.2589685034691 | etot = -13.2825376672096 +809000 ekin = 2.44144236795178 | erot = 2.47230913362798 | epot = -18.1962891689485 | etot = -13.2825376673687 +810000 ekin = 2.3901270834084 | erot = 2.48271406544476 | epot = -18.1553788164593 | etot = -13.2825376676061 +811000 ekin = 2.34728664736262 | erot = 2.50269653308012 | epot = -18.1325208483028 | etot = -13.2825376678601 +812000 ekin = 2.31275384401542 | erot = 2.52846132067668 | epot = -18.1237528327934 | etot = -13.2825376681013 +813000 ekin = 2.28637472346317 | erot = 2.55641958964496 | epot = -18.1253319814163 | etot = -13.2825376683081 +814000 ekin = 2.26809634302172 | erot = 2.58342175985524 | epot = -18.1340557713469 | etot = -13.2825376684699 +815000 ekin = 2.25799398108596 | erot = 2.60689379309751 | epot = -18.14742544277 | etot = -13.2825376685865 +816000 ekin = 2.25623692236831 | erot = 2.62489117861678 | epot = -18.1636657696475 | etot = -13.2825376686624 +817000 ekin = 2.26301448165039 | erot = 2.63611346240567 | epot = -18.1816656127584 | etot = -13.2825376687023 +818000 ekin = 2.27845464057391 | erot = 2.63992517487904 | epot = -18.2009174841599 | etot = -13.282537668707 +819000 ekin = 2.30255118255274 | erot = 2.63638076673618 | epot = -18.2214696180233 | etot = -13.2825376687344 +820000 ekin = 2.33498671690695 | erot = 2.62599567772565 | epot = -18.2435200633228 | etot = -13.2825376686902 +821000 ekin = 2.37528893738016 | erot = 2.61008048018772 | epot = -18.2679070861769 | etot = -13.282537668609 +822000 ekin = 2.42285081016729 | erot = 2.59073415646192 | epot = -18.2961226351262 | etot = -13.282537668497 +823000 ekin = 2.47691845696036 | erot = 2.57068820917611 | epot = -18.3301443345042 | etot = -13.2825376683677 +824000 ekin = 2.53658809763989 | erot = 2.55309938374537 | epot = -18.3722251496239 | etot = -13.2825376682387 +825000 ekin = 2.60079770131159 | erot = 2.54128433493742 | epot = -18.4246197043761 | etot = -13.2825376681271 +826000 ekin = 2.66832973198145 | erot = 2.53844971720025 | epot = -18.4893171172274 | etot = -13.2825376680457 +827000 ekin = 2.73783541426217 | erot = 2.54745860095133 | epot = -18.5678316832164 | etot = -13.2825376680029 +828000 ekin = 2.80787353741911 | erot = 2.57063837231064 | epot = -18.6610495777373 | etot = -13.2825376680075 +829000 ekin = 2.87694004141752 | erot = 2.60959914998359 | epot = -18.7690768594751 | etot = -13.282537668074 +830000 ekin = 2.94346318720061 | erot = 2.66502277157491 | epot = -18.8910236269993 | etot = -13.2825376682238 +831000 ekin = 3.00576095292576 | erot = 2.73641402737172 | epot = -19.024712648777 | etot = -13.2825376684795 +832000 ekin = 3.06199003539877 | erot = 2.82186650180169 | epot = -19.1663942060527 | etot = -13.2825376688522 +833000 ekin = 3.110148995619 | erot = 2.91795032491558 | epot = -19.3106369898627 | etot = -13.2825376693281 +834000 ekin = 3.1482044935896 | erot = 3.01984474732963 | epot = -19.4505869107779 | etot = -13.2825376698586 +835000 ekin = 3.17437957900523 | erot = 3.12179257978299 | epot = -19.5787098291524 | etot = -13.2825376703642 +836000 ekin = 3.18757195243324 | erot = 3.21784689829009 | epot = -19.6879565214765 | etot = -13.2825376707532 +837000 ekin = 3.18777327474487 | erot = 3.30274497123895 | epot = -19.7730559169407 | etot = -13.2825376709568 +838000 ekin = 3.17628521735482 | erot = 3.37264530226156 | epot = -19.8314681905769 | etot = -13.2825376709605 +839000 ekin = 3.15554655753644 | erot = 3.42547713956057 | epot = -19.8635613679131 | etot = -13.2825376708161 +840000 ekin = 3.12853906990003 | erot = 3.46080086775206 | epot = -19.8718776082709 | etot = -13.2825376706188 +841000 ekin = 3.09797460324615 | erot = 3.47929817821818 | epot = -19.8598104519234 | etot = -13.2825376704591 +842000 ekin = 3.06563312580165 | erot = 3.48217550738637 | epot = -19.8303463035648 | etot = -13.2825376703768 +843000 ekin = 3.03218078490834 | erot = 3.47078119393998 | epot = -19.7854996491911 | etot = -13.2825376703427 +844000 ekin = 2.99754824930944 | erot = 3.44659665122456 | epot = -19.7266825708132 | etot = -13.2825376702792 +845000 ekin = 2.96164676060981 | erot = 3.41154768665394 | epot = -19.6557321173685 | etot = -13.2825376701047 +846000 ekin = 2.92503739739786 | erot = 3.36840998775599 | epot = -19.5759850549297 | etot = -13.2825376697759 +847000 ekin = 2.88924342096714 | erot = 3.32104931095848 | epot = -19.4928304012251 | etot = -13.2825376692995 +848000 ekin = 2.8566499721658 | erot = 3.27432583403358 | epot = -19.4135134749444 | etot = -13.2825376687451 +849000 ekin = 2.83005143133688 | erot = 3.23330176451346 | epot = -19.345890864224 | etot = -13.2825376683736 +850000 ekin = 2.8120559738006 | erot = 3.20226229426142 | epot = -19.2968559356534 | etot = -13.2825376675913 +851000 ekin = 2.80444558745355 | erot = 3.18500981062576 | epot = -19.2719930659006 | etot = -13.2825376678213 +852000 ekin = 2.80546277462239 | erot = 3.18034603826089 | epot = -19.2683464810845 | etot = -13.2825376682013 +853000 ekin = 2.812441214848 | erot = 3.18510929964103 | epot = -19.280088183191 | etot = -13.282537668702 +854000 ekin = 2.82227167902831 | erot = 3.19468161890284 | epot = -19.2994909671701 | etot = -13.282537669239 +855000 ekin = 2.83221172622116 | erot = 3.20377851191435 | epot = -19.3185279077701 | etot = -13.2825376696346 +856000 ekin = 2.840300530071 | erot = 3.20718605729409 | epot = -19.3300242573945 | etot = -13.2825376700294 +857000 ekin = 2.84404786962661 | erot = 3.20080956079347 | epot = -19.3273951006411 | etot = -13.282537670221 +858000 ekin = 2.84179014641021 | erot = 3.18249842090011 | epot = -19.3068262375301 | etot = -13.2825376702198 +859000 ekin = 2.83276149965023 | erot = 3.15199731414756 | epot = -19.2672964838693 | etot = -13.2825376700715 +860000 ekin = 2.81700723540486 | erot = 3.11046780830085 | epot = -19.2100127135333 | etot = -13.2825376698276 +861000 ekin = 2.79529073709182 | erot = 3.05989039483855 | epot = -19.1377188014554 | etot = -13.282537669525 +862000 ekin = 2.76903178122151 | erot = 3.00259641980569 | epot = -19.0541658702098 | etot = -13.2825376691826 +863000 ekin = 2.74026019036715 | erot = 2.94102587737081 | epot = -18.963823736545 | etot = -13.2825376688071 +864000 ekin = 2.71154390224074 | erot = 2.87766995664925 | epot = -18.8717515272941 | etot = -13.2825376684041 +865000 ekin = 2.68585679375552 | erot = 2.81509451397853 | epot = -18.7834889757203 | etot = -13.2825376679863 +866000 ekin = 2.66591731933855 | erot = 2.75755671058339 | epot = -18.7060116974738 | etot = -13.2825376675519 +867000 ekin = 2.65369684329544 | erot = 2.7083623798959 | epot = -18.6445968906238 | etot = -13.2825376674325 +868000 ekin = 2.65132555301973 | erot = 2.66699243377824 | epot = -18.6008556541371 | etot = -13.2825376673391 +869000 ekin = 2.66041858384405 | erot = 2.63308802762824 | epot = -18.5760442787927 | etot = -13.2825376673204 +870000 ekin = 2.68169704364212 | erot = 2.60613905014957 | epot = -18.5703737612166 | etot = -13.2825376674249 +871000 ekin = 2.714675381147 | erot = 2.58511614863126 | epot = -18.5823291974597 | etot = -13.2825376676815 +872000 ekin = 2.75720487538646 | erot = 2.56766485203678 | epot = -18.6074073957568 | etot = -13.2825376683336 +873000 ekin = 2.803086198203 | erot = 2.54585820174232 | epot = -18.6314820689118 | etot = -13.2825376689665 +874000 ekin = 2.84699852608312 | erot = 2.51460161594881 | epot = -18.6441378114779 | etot = -13.282537669446 +875000 ekin = 2.88482415058241 | erot = 2.47158418781059 | epot = -18.6389460079955 | etot = -13.2825376696025 +876000 ekin = 2.91408523336093 | erot = 2.41771772911331 | epot = -18.6143406317811 | etot = -13.2825376693068 +877000 ekin = 2.93423099085002 | erot = 2.35825815691149 | epot = -18.5750268164393 | etot = -13.2825376686778 +878000 ekin = 2.9475340562781 | erot = 2.30086645375619 | epot = -18.5309381778309 | etot = -13.2825376677966 +879000 ekin = 2.95817730736049 | erot = 2.25490663308305 | epot = -18.4956216073008 | etot = -13.2825376668573 +880000 ekin = 2.97089825195544 | erot = 2.22983196329486 | epot = -18.4832678815106 | etot = -13.2825376662603 +881000 ekin = 2.98893595228507 | erot = 2.2333347502509 | epot = -18.504808368297 | etot = -13.282537665761 +882000 ekin = 3.01519221963423 | erot = 2.27015029167503 | epot = -18.567880176909 | etot = -13.2825376655997 +883000 ekin = 3.050977470883 | erot = 2.3416684229247 | epot = -18.6751835596182 | etot = -13.2825376658105 +884000 ekin = 3.0943568254625 | erot = 2.4464864171533 | epot = -18.8233809089841 | etot = -13.2825376663683 +885000 ekin = 3.14183207195904 | erot = 2.57965576029431 | epot = -19.0040254994221 | etot = -13.2825376671687 +886000 ekin = 3.18914822789967 | erot = 2.73331108133882 | epot = -19.2049969773566 | etot = -13.2825376681181 +887000 ekin = 3.23157512360419 | erot = 2.89766014760895 | epot = -19.4117729403353 | etot = -13.2825376691222 +888000 ekin = 3.26456551809744 | erot = 3.061776633054 | epot = -19.6088798212464 | etot = -13.282537670095 +889000 ekin = 3.28428902019584 | erot = 3.21442460415165 | epot = -19.7812512953062 | etot = -13.2825376709587 +890000 ekin = 3.2880122327761 | erot = 3.34493087267995 | epot = -19.9154807770949 | etot = -13.2825376716389 +891000 ekin = 3.27434561774921 | erot = 3.44412613410496 | epot = -20.0010094239182 | etot = -13.282537672064 +892000 ekin = 3.24338163760107 | erot = 3.50530517060629 | epot = -20.0312244803861 | etot = -13.2825376721787 +893000 ekin = 3.19671556304815 | erot = 3.52503469849065 | epot = -20.0042879335016 | etot = -13.2825376719628 +894000 ekin = 3.13731299174224 | erot = 3.50356986371644 | epot = -19.9234205269042 | etot = -13.2825376714456 +895000 ekin = 3.06920917356845 | erot = 3.44471943345056 | epot = -19.7964662777175 | etot = -13.2825376706985 +896000 ekin = 2.99708420339467 | erot = 3.35519757225323 | epot = -19.6348194454631 | etot = -13.2825376698152 +897000 ekin = 2.92580051783905 | erot = 3.24367712658266 | epot = -19.4520153133086 | etot = -13.2825376688869 +898000 ekin = 2.85975229197938 | erot = 3.12035510150211 | epot = -19.2626450613858 | etot = -13.2825376679043 +899000 ekin = 2.80277954780206 | erot = 2.99561467370083 | epot = -19.080931888693 | etot = -13.2825376671901 +900000 ekin = 2.75771035422124 | erot = 2.87733650110699 | epot = -18.9175845220101 | etot = -13.2825376666818 +901000 ekin = 2.72580329203606 | erot = 2.77189091312759 | epot = -18.7802318714396 | etot = -13.282537666276 +902000 ekin = 2.70770279133312 | erot = 2.68464861430094 | epot = -18.6748890716256 | etot = -13.2825376659915 +903000 ekin = 2.70344494055935 | erot = 2.61971222757332 | epot = -18.6056948339768 | etot = -13.2825376658441 +904000 ekin = 2.71249184745662 | erot = 2.57966599078369 | epot = -18.5746955043654 | etot = -13.282537666125 +905000 ekin = 2.73259472267538 | erot = 2.56420422221153 | epot = -18.5793366115826 | etot = -13.2825376666957 +906000 ekin = 2.7587438798969 | erot = 2.57016719355457 | epot = -18.6114487407342 | etot = -13.2825376672827 +907000 ekin = 2.78650456171834 | erot = 2.59279042980544 | epot = -18.6618326594225 | etot = -13.2825376678987 +908000 ekin = 2.81181709571449 | erot = 2.62665482043733 | epot = -18.7210095845851 | etot = -13.2825376684333 +909000 ekin = 2.83143463248052 | erot = 2.66677850527315 | epot = -18.7807508065458 | etot = -13.2825376687921 +910000 ekin = 2.84337824047693 | erot = 2.70952965399883 | epot = -18.8354455634031 | etot = -13.2825376689274 +911000 ekin = 2.8471370687053 | erot = 2.75311048607181 | epot = -18.8827852236336 | etot = -13.2825376688565 +912000 ekin = 2.84353295186199 | erot = 2.79744224266107 | epot = -18.9235128631783 | etot = -13.2825376686553 +913000 ekin = 2.83428813317848 | erot = 2.8435092291879 | epot = -18.960335030794 | etot = -13.2825376684276 +914000 ekin = 2.82145638452692 | erot = 2.89244132990744 | epot = -18.9964353826995 | etot = -13.2825376682651 +915000 ekin = 2.80692071975216 | erot = 2.94469332949274 | epot = -19.0341517174625 | etot = -13.2825376682176 +916000 ekin = 2.79210576380763 | erot = 2.99958827392467 | epot = -19.074231706018 | etot = -13.2825376682857 +917000 ekin = 2.77794567113789 | erot = 3.05530679534728 | epot = -19.1157901349159 | etot = -13.2825376684308 +918000 ekin = 2.76505338704383 | erot = 3.10923861037682 | epot = -19.1568296660157 | etot = -13.282537668595 +919000 ekin = 2.75398705152147 | erot = 3.15852296699156 | epot = -19.195047687236 | etot = -13.282537668723 +920000 ekin = 2.7454994548339 | erot = 3.2005917707977 | epot = -19.2286288944091 | etot = -13.2825376687775 +921000 ekin = 2.74117522185331 | erot = 3.23390288539821 | epot = -19.257615776068 | etot = -13.2825376688165 +922000 ekin = 2.74423942349208 | erot = 3.25833644681568 | epot = -19.2851135392148 | etot = -13.282537668907 +923000 ekin = 2.75519506145705 | erot = 3.27241102947033 | epot = -19.3101437598841 | etot = -13.2825376689567 +924000 ekin = 2.7739447954554 | erot = 3.27524658464716 | epot = -19.3317290491124 | etot = -13.2825376690098 +925000 ekin = 2.79984975930912 | erot = 3.26648541912473 | epot = -19.3488728475327 | etot = -13.2825376690988 +926000 ekin = 2.83154188646909 | erot = 3.24600163470344 | epot = -19.3600811904065 | etot = -13.282537669234 +927000 ekin = 2.86690921927924 | erot = 3.21375665515251 | epot = -19.3632035438309 | etot = -13.2825376693992 +928000 ekin = 2.90327996746315 | erot = 3.16982824225361 | epot = -19.355645879275 | etot = -13.2825376695582 +929000 ekin = 2.93775285768297 | erot = 3.11459709937969 | epot = -19.3348876267298 | etot = -13.2825376696671 +930000 ekin = 2.96759841379162 | erot = 3.04898886674992 | epot = -19.2991249502297 | etot = -13.2825376696882 +931000 ekin = 2.99062544127955 | erot = 2.97467062306529 | epot = -19.2478337339459 | etot = -13.2825376696011 +932000 ekin = 3.00543704340314 | erot = 2.89412065066031 | epot = -19.1820953634703 | etot = -13.2825376694069 +933000 ekin = 3.01154336745331 | erot = 2.81054368701041 | epot = -19.1046247235875 | etot = -13.2825376691237 +934000 ekin = 3.00929679360139 | erot = 2.72759799680406 | epot = -19.0194324597362 | etot = -13.2825376693307 +935000 ekin = 2.99746134196625 | erot = 2.6462580748832 | epot = -18.9262570860315 | etot = -13.282537669182 +936000 ekin = 2.97526415103787 | erot = 2.56749092791625 | epot = -18.8252927479484 | etot = -13.2825376689942 +937000 ekin = 2.94352512534142 | erot = 2.49335517907333 | epot = -18.7194179731942 | etot = -13.2825376687795 +938000 ekin = 2.90367826460953 | erot = 2.42575018416443 | epot = -18.6119661173247 | etot = -13.2825376685508 +939000 ekin = 2.85762227332947 | erot = 2.36633148508484 | epot = -18.5064914267463 | etot = -13.282537668332 +940000 ekin = 2.80750328433938 | erot = 2.31642989471101 | epot = -18.4064708471881 | etot = -13.2825376681377 +941000 ekin = 2.75550936315199 | erot = 2.27698712574217 | epot = -18.3150341568762 | etot = -13.282537667982 +942000 ekin = 2.70367879381712 | erot = 2.24846537191208 | epot = -18.2346818336126 | etot = -13.2825376678834 +943000 ekin = 2.65376367606827 | erot = 2.23082283410801 | epot = -18.1671241780099 | etot = -13.2825376678336 +944000 ekin = 2.60720594190486 | erot = 2.22360475791271 | epot = -18.1133483676354 | etot = -13.2825376678178 +945000 ekin = 2.56519856453037 | erot = 2.22610144827738 | epot = -18.0738376806168 | etot = -13.282537667809 +946000 ekin = 2.52882759913744 | erot = 2.23758213189974 | epot = -18.0489473988157 | etot = -13.2825376677785 +947000 ekin = 2.49923315497847 | erot = 2.25754573394355 | epot = -18.0393165566274 | etot = -13.2825376677054 +948000 ekin = 2.47771007490038 | erot = 2.28590689257171 | epot = -18.04615463506 | etot = -13.2825376675879 +949000 ekin = 2.46568539864087 | erot = 2.32304174073513 | epot = -18.0712648068282 | etot = -13.2825376674522 +950000 ekin = 2.46454516557792 | erot = 2.36959060782326 | epot = -18.1166734407329 | etot = -13.2825376673317 +951000 ekin = 2.47533994997988 | erot = 2.42623129981836 | epot = -18.1841089170701 | etot = -13.2825376672718 +952000 ekin = 2.49848236352815 | erot = 2.49338196896345 | epot = -18.2744019998023 | etot = -13.2825376673107 +953000 ekin = 2.53348398193916 | erot = 2.57089243328743 | epot = -18.3869140826966 | etot = -13.28253766747 +954000 ekin = 2.57882587532342 | erot = 2.65786416805845 | epot = -18.519227711132 | etot = -13.2825376677502 +955000 ekin = 2.63199527599012 | erot = 2.75261052013185 | epot = -18.6671434642546 | etot = -13.2825376681326 +956000 ekin = 2.68967924815822 | erot = 2.85274255005244 | epot = -18.8249594667971 | etot = -13.2825376685864 +957000 ekin = 2.74806771946834 | erot = 2.95533472441412 | epot = -18.9859401129583 | etot = -13.2825376690759 +958000 ekin = 2.8031986668001 | erot = 3.05711581061144 | epot = -19.1428521469807 | etot = -13.2825376695691 +959000 ekin = 2.85127801275525 | erot = 3.15464148732907 | epot = -19.2884571701257 | etot = -13.2825376700414 +960000 ekin = 2.88892608818491 | erot = 3.24442918289745 | epot = -19.4158929415587 | etot = -13.2825376704763 +961000 ekin = 2.91333465071856 | erot = 3.32306194469326 | epot = -19.5189342662741 | etot = -13.2825376708623 +962000 ekin = 2.922351418879 | erot = 3.3872858534114 | epot = -19.5921749434782 | etot = -13.2825376711878 +963000 ekin = 2.91452965717995 | erot = 3.43412743872974 | epot = -19.6311947673485 | etot = -13.2825376714389 +964000 ekin = 2.88918087862635 | erot = 3.46104482999767 | epot = -19.632763380221 | etot = -13.282537671597 +965000 ekin = 2.84645277180946 | erot = 3.46610960648151 | epot = -19.5951000499324 | etot = -13.2825376716414 +966000 ekin = 2.78809663571847 | erot = 3.44886971922285 | epot = -19.5195040264054 | etot = -13.2825376714641 +967000 ekin = 2.71967964182096 | erot = 3.41234902495006 | epot = -19.4145663381934 | etot = -13.2825376714224 +968000 ekin = 2.64387658032753 | erot = 3.35650459869427 | epot = -19.2829188502389 | etot = -13.2825376712171 +969000 ekin = 2.5636598359908 | erot = 3.28213071774803 | epot = -19.1283282245599 | etot = -13.282537670821 +970000 ekin = 2.48311062142641 | erot = 3.19174642313887 | epot = -18.9573947148006 | etot = -13.2825376702353 +971000 ekin = 2.40743965733721 | erot = 3.08950974407855 | epot = -18.7794870709146 | etot = -13.2825376694988 +972000 ekin = 2.34264905762229 | erot = 2.98071332522745 | epot = -18.6059000516929 | etot = -13.2825376688431 +973000 ekin = 2.29453827360496 | erot = 2.87084836320828 | epot = -18.4479243047972 | etot = -13.282537667984 +974000 ekin = 2.26986492523629 | erot = 2.76590322630273 | epot = -18.3183058187963 | etot = -13.2825376672573 +975000 ekin = 2.27457634340147 | erot = 2.67096736257246 | epot = -18.2280813727252 | etot = -13.2825376667513 +976000 ekin = 2.31300758345889 | erot = 2.58967385348542 | epot = -18.1852191035746 | etot = -13.2825376666303 +977000 ekin = 2.38775385248975 | erot = 2.52429198072532 | epot = -18.1945835001601 | etot = -13.282537666945 +978000 ekin = 2.49343132116534 | erot = 2.47478959071677 | epot = -18.250758581399 | etot = -13.2825376695168 +979000 ekin = 2.63194261796709 | erot = 2.43666985312452 | epot = -18.3511501394741 | etot = -13.2825376683825 +980000 ekin = 2.80143349398027 | erot = 2.41383709773151 | epot = -18.4978082614141 | etot = -13.2825376697023 +981000 ekin = 2.97613228560276 | erot = 2.40353470196688 | epot = -18.6622046578968 | etot = -13.2825376703271 +982000 ekin = 3.15493786386392 | erot = 2.40097885129711 | epot = -18.8384543865171 | etot = -13.2825376713561 +983000 ekin = 3.32895075407343 | erot = 2.40358703807687 | epot = -19.0150754641488 | etot = -13.2825376719985 +984000 ekin = 3.48942626012081 | erot = 2.40902391909424 | epot = -19.1809878517146 | etot = -13.2825376724995 +985000 ekin = 3.63060554065164 | erot = 2.41512886518655 | epot = -19.3282720786893 | etot = -13.2825376728511 +986000 ekin = 3.74861810546827 | erot = 2.42024356026037 | epot = -19.4513993386244 | etot = -13.2825376728957 +987000 ekin = 3.84212741102323 | erot = 2.42421773192364 | epot = -19.5488828158586 | etot = -13.2825376729117 +988000 ekin = 3.91118765036607 | erot = 2.42704295376118 | epot = -19.6207682769566 | etot = -13.2825376728293 +989000 ekin = 3.95686695907234 | erot = 2.42875435934639 | epot = -19.6681589910888 | etot = -13.28253767267 +990000 ekin = 3.98122336719007 | erot = 2.42964012334027 | epot = -19.6934011629788 | etot = -13.2825376724485 +991000 ekin = 3.98715071444002 | erot = 2.43015135461192 | epot = -19.6998397412253 | etot = -13.2825376721734 +992000 ekin = 3.97827672381777 | erot = 2.43082965983246 | epot = -19.6916440567119 | etot = -13.2825376730616 +993000 ekin = 3.95551199283863 | erot = 2.42901824167109 | epot = -19.667067907421 | etot = -13.2825376729113 +994000 ekin = 3.91976370648951 | erot = 2.42191618451507 | epot = -19.6242175637032 | etot = -13.2825376726986 +995000 ekin = 3.87458078794846 | erot = 2.4093277557877 | epot = -19.5664462161636 | etot = -13.2825376724274 +996000 ekin = 3.82377191573499 | erot = 2.39162261227942 | epot = -19.4979322001273 | etot = -13.2825376721129 +997000 ekin = 3.77108738620107 | erot = 2.36980944943232 | epot = -19.4234345074163 | etot = -13.282537671783 +998000 ekin = 3.71986049080444 | erot = 2.34548651217898 | epot = -19.3478846744548 | etot = -13.2825376714714 +999000 ekin = 3.67268794449355 | erot = 2.32066228967754 | epot = -19.2758879053829 | etot = -13.2825376712118 +1000000 ekin = 3.63122130708104 | erot = 2.29747929874878 | epot = -19.2112382768594 | etot = -13.2825376710296 + 1000000 0.16138761 -1.2609484 0.060246044 -0.97375106 -5.5311015e-05 +Loop time of 27.9244 on 1 procs for 1000000 steps with 16 atoms + +Performance: 30940.635 tau/day, 35810.920 timesteps/s +98.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 24.096 | 24.096 | 24.096 | 0.0 | 86.29 +Bond | 0.98737 | 0.98737 | 0.98737 | 0.0 | 3.54 +Neigh | 0.000168 | 0.000168 | 0.000168 | 0.0 | 0.00 +Comm | 0.20002 | 0.20002 | 0.20002 | 0.0 | 0.72 +Output | 1e-05 | 1e-05 | 1e-05 | 0.0 | 0.00 +Modify | 2.3385 | 2.3385 | 2.3385 | 0.0 | 8.37 +Other | | 0.3022 | | | 1.08 + +Nlocal: 16.0 ave 16.0 max 16.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.0 ave 0.0 max 0.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 77.0 ave 77.0 max 77.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 77 +Ave neighs/atom = 4.8125 +Ave special neighs/atom = 3.75 +Neighbor list builds = 7 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:27 diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Jun20.duplex4.g++.4 b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Jun20.duplex4.g++.4 new file mode 100644 index 0000000000..aa5a15156a --- /dev/null +++ b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Jun20.duplex4.g++.4 @@ -0,0 +1,1183 @@ +LAMMPS (30 Jun 2020) +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex4 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 2.0 0.25 0.761070781051 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + +pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 3 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} 0.5 1.02455 +pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 + +# NVE ensemble +#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dot +fix 1 all nve/asphere + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3014979 + ghost atom cutoff = 3.3014979 + binsize = 1.650749, bins = 25 25 25 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxrna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 3.3014979169291987 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -13.282537590974 | etot = -13.282537590974 +Per MPI rank memory allocation (min/avg/max) = 8.005 | 8.062 | 8.119 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -0.84341458 0.013255977 -0.8301586 -2.0169485e-05 +1000 ekin = 0.00448503054655829 | erot = 0.00825381229599554 | epot = -13.2952764343121 | etot = -13.2825375914696 +2000 ekin = 0.0179027901180383 | erot = 0.0327684151333158 | epot = -13.333208796773 | etot = -13.2825375915216 +3000 ekin = 0.0401478317723388 | erot = 0.0728240143062734 | epot = -13.3955094376812 | etot = -13.2825375916026 +4000 ekin = 0.0710654348932012 | erot = 0.127292706282676 | epot = -13.4808957328803 | etot = -13.2825375917044 +5000 ekin = 0.110480309743627 | erot = 0.194739074279345 | epot = -13.58775697584 | etot = -13.282537591817 +6000 ekin = 0.158231230694386 | erot = 0.273546913858364 | epot = -13.7143157364821 | etot = -13.2825375919294 +7000 ekin = 0.214206450831694 | erot = 0.362058396900661 | epot = -13.8588024397635 | etot = -13.2825375920312 +8000 ekin = 0.27837411184999 | erot = 0.458709556671591 | epot = -14.0196212606354 | etot = -13.2825375921138 +9000 ekin = 0.350802094030117 | erot = 0.562145629087582 | epot = -14.1954853152897 | etot = -13.282537592172 +10000 ekin = 0.431663021447632 | erot = 0.671302139461542 | epot = -14.3855027531133 | etot = -13.2825375922041 +11000 ekin = 0.521222365620092 | erot = 0.785442646223518 | epot = -14.5892026040564 | etot = -13.2825375922128 +12000 ekin = 0.619810398735201 | erot = 0.90415088836544 | epot = -14.8064988793047 | etot = -13.2825375922041 +13000 ekin = 0.727781531798581 | erot = 1.02728222251184 | epot = -15.0376013464965 | etot = -13.2825375921861 +14000 ekin = 0.845466747659119 | erot = 1.15488520186341 | epot = -15.2828895416906 | etot = -13.2825375921681 +15000 ekin = 0.973515286429056 | erot = 1.28640002432427 | epot = -15.5424529041403 | etot = -13.282537593387 +16000 ekin = 1.12323013751051 | erot = 1.4038749539854 | epot = -15.8096426839246 | etot = -13.2825375924286 +17000 ekin = 1.29769272832575 | erot = 1.51347784068601 | epot = -16.0937081607386 | etot = -13.2825375917268 +18000 ekin = 1.48565191084472 | erot = 1.63592970999597 | epot = -16.4041192134335 | etot = -13.2825375925929 +19000 ekin = 1.66750911163292 | erot = 1.77940241938649 | epot = -16.7294491246356 | etot = -13.2825375936162 +20000 ekin = 1.84148924290367 | erot = 1.93695511183614 | epot = -17.0609819484045 | etot = -13.2825375936647 +21000 ekin = 2.02307741366106 | erot = 2.09844265792887 | epot = -17.4040576653927 | etot = -13.2825375938028 +22000 ekin = 2.21183606977167 | erot = 2.26260708947227 | epot = -17.7569807531574 | etot = -13.2825375939135 +23000 ekin = 2.40735468792923 | erot = 2.42817202047232 | epot = -18.1180643024984 | etot = -13.2825375940969 +24000 ekin = 2.60896890448811 | erot = 2.59357882573777 | epot = -18.4850853245068 | etot = -13.2825375942809 +25000 ekin = 2.815801354773 | erot = 2.75706655666979 | epot = -18.8554055059558 | etot = -13.282537594513 +26000 ekin = 3.02680083558447 | erot = 2.91667946897181 | epot = -19.2260178993261 | etot = -13.2825375947698 +27000 ekin = 3.24067707260278 | erot = 3.07027299756425 | epot = -19.5934876652165 | etot = -13.2825375950495 +28000 ekin = 3.45601412953551 | erot = 3.21560615187967 | epot = -19.9541578767284 | etot = -13.2825375953133 +29000 ekin = 3.67136830813179 | erot = 3.35037905822876 | epot = -20.3042849619982 | etot = -13.2825375956377 +30000 ekin = 3.88476027224393 | erot = 3.47208481891771 | epot = -20.6393826871844 | etot = -13.2825375960227 +31000 ekin = 4.09387957878907 | erot = 3.57821385031972 | epot = -20.9546310254505 | etot = -13.2825375963417 +32000 ekin = 4.2966218534583 | erot = 3.6664860653108 | epot = -21.2456455154184 | etot = -13.2825375966493 +33000 ekin = 4.49089153394099 | erot = 3.73482555362516 | epot = -21.5082546845017 | etot = -13.2825375969356 +34000 ekin = 4.67464118182325 | erot = 3.78142516888949 | epot = -21.7386039479011 | etot = -13.2825375971883 +35000 ekin = 4.84586411782109 | erot = 3.80480460777856 | epot = -21.9332063229965 | etot = -13.2825375973968 +36000 ekin = 5.0027094048744 | erot = 3.80394535032719 | epot = -22.0891923527598 | etot = -13.2825375975582 +37000 ekin = 5.14355281474345 | erot = 3.77833709530338 | epot = -22.2044275077127 | etot = -13.2825375976659 +38000 ekin = 5.26699752588952 | erot = 3.72801268545681 | epot = -22.2775478090603 | etot = -13.282537597714 +39000 ekin = 5.37191151713971 | erot = 3.65359747923658 | epot = -22.3080465940747 | etot = -13.2825375976984 +40000 ekin = 5.45746010972539 | erot = 3.55633701588603 | epot = -22.2963347232318 | etot = -13.2825375976204 +41000 ekin = 5.52312188621432 | erot = 3.43809872369872 | epot = -22.2437582073857 | etot = -13.2825375974727 +42000 ekin = 5.56872044212123 | erot = 3.3013527933319 | epot = -22.1526108327172 | etot = -13.2825375972641 +43000 ekin = 5.59443660083054 | erot = 3.14910305123766 | epot = -22.0260772490709 | etot = -13.2825375970027 +44000 ekin = 5.60078634437832 | erot = 2.98477133565166 | epot = -21.8680952767313 | etot = -13.2825375967014 +45000 ekin = 5.58859564323475 | erot = 2.81204277265363 | epot = -21.6831760122637 | etot = -13.2825375963753 +46000 ekin = 5.55896198288938 | erot = 2.6346956216755 | epot = -21.4761952006028 | etot = -13.2825375960379 +47000 ekin = 5.51320424222089 | erot = 2.45646420183095 | epot = -21.2522060397504 | etot = -13.2825375956985 +48000 ekin = 5.45280176988658 | erot = 2.28095947573165 | epot = -21.0162988409789 | etot = -13.2825375953606 +49000 ekin = 5.37933239946777 | erot = 2.11161440403301 | epot = -20.7734843985466 | etot = -13.2825375950459 +50000 ekin = 5.29440598595322 | erot = 1.95156309993227 | epot = -20.5285066806364 | etot = -13.2825375947509 +51000 ekin = 5.19960275040365 | erot = 1.80366343983081 | epot = -20.2858037847169 | etot = -13.2825375944825 +52000 ekin = 5.09642319962078 | erot = 1.6704687709701 | epot = -20.0494295648296 | etot = -13.2825375942388 +53000 ekin = 4.98624639554453 | erot = 1.55427111116844 | epot = -19.8230551007342 | etot = -13.2825375940213 +54000 ekin = 4.87030445561618 | erot = 1.4571046995688 | epot = -19.6099467490168 | etot = -13.2825375938318 +55000 ekin = 4.74966978520253 | erot = 1.3807464290206 | epot = -19.4129538078759 | etot = -13.2825375936527 +56000 ekin = 4.62525646671059 | erot = 1.32681969001188 | epot = -19.2346137502498 | etot = -13.2825375935274 +57000 ekin = 4.49783496228329 | erot = 1.29648861711317 | epot = -19.0768611728244 | etot = -13.2825375934279 +58000 ekin = 4.3680583246168 | erot = 1.29057331365756 | epot = -18.9411692316282 | etot = -13.2825375933538 +59000 ekin = 4.23649045860609 | erot = 1.30961007130899 | epot = -18.828638123218 | etot = -13.2825375933029 +60000 ekin = 4.10363649615241 | erot = 1.35385055377105 | epot = -18.7400246431965 | etot = -13.2825375932731 +61000 ekin = 3.96997203629848 | erot = 1.42326526715471 | epot = -18.6757748967159 | etot = -13.2825375932627 +62000 ekin = 3.8361228573534 | erot = 1.51750909475347 | epot = -18.63616954536 | etot = -13.2825375932531 +63000 ekin = 3.70275913153356 | erot = 1.63593500305273 | epot = -18.6212317278744 | etot = -13.2825375932881 +64000 ekin = 3.57028395426148 | erot = 1.77765695762388 | epot = -18.6304785052257 | etot = -13.2825375933403 +65000 ekin = 3.43939724701883 | erot = 1.94136642645281 | epot = -18.6633012668463 | etot = -13.2825375933747 +66000 ekin = 3.31090885650503 | erot = 2.12543845180006 | epot = -18.7188849017622 | etot = -13.2825375934572 +67000 ekin = 3.18539537800154 | erot = 2.32812634152817 | epot = -18.7960593130801 | etot = -13.2825375935504 +68000 ekin = 3.0635338653806 | erot = 2.54742667497474 | epot = -18.8934981340094 | etot = -13.2825375936541 +69000 ekin = 2.94609585152155 | erot = 2.78109018587035 | epot = -19.009723631161 | etot = -13.2825375937691 +70000 ekin = 2.83393040716521 | erot = 3.02662959649543 | epot = -19.1430975975569 | etot = -13.2825375938963 +71000 ekin = 2.72793726696403 | erot = 3.28133994286028 | epot = -19.2918148038557 | etot = -13.2825375940314 +72000 ekin = 2.62902971043669 | erot = 3.54239819983024 | epot = -19.4539655044234 | etot = -13.2825375941565 +73000 ekin = 2.53808722042923 | erot = 3.80701983458394 | epot = -19.6276446493613 | etot = -13.2825375943481 +74000 ekin = 2.45592865526949 | erot = 4.07171344127284 | epot = -19.8101796911555 | etot = -13.2825375946132 +75000 ekin = 2.3833072864547 | erot = 4.33220600221002 | epot = -19.9980508835331 | etot = -13.2825375948683 +76000 ekin = 2.32085819246852 | erot = 4.58430888321027 | epot = -20.1877046708076 | etot = -13.2825375951288 +77000 ekin = 2.26905284042002 | erot = 4.82394209159159 | epot = -20.3755325274035 | etot = -13.2825375953919 +78000 ekin = 2.22818215579792 | erot = 5.04720004762804 | epot = -20.5579197990804 | etot = -13.2825375956544 +79000 ekin = 2.19835990746569 | erot = 5.25044819004257 | epot = -20.7313456933952 | etot = -13.2825375958869 +80000 ekin = 2.17954213158754 | erot = 5.43056087724072 | epot = -20.8926406049113 | etot = -13.2825375960831 +81000 ekin = 2.17154912845079 | erot = 5.58515654974133 | epot = -21.0392432744253 | etot = -13.2825375962332 +82000 ekin = 2.17396051633385 | erot = 5.71255070218911 | epot = -21.1690488148905 | etot = -13.2825375963675 +83000 ekin = 2.18608268543497 | erot = 5.8115938913987 | epot = -21.2802141733995 | etot = -13.2825375965659 +84000 ekin = 2.20694055797086 | erot = 5.88143457462865 | epot = -21.3709127292227 | etot = -13.2825375966232 +85000 ekin = 2.2355007346888 | erot = 5.9224847336172 | epot = -21.440523064944 | etot = -13.282537596638 +86000 ekin = 2.27071025957208 | erot = 5.93583657914561 | epot = -21.4890844353357 | etot = -13.282537596618 +87000 ekin = 2.31151705668532 | erot = 5.92306118835237 | epot = -21.5171158416083 | etot = -13.2825375965707 +88000 ekin = 2.35689880582359 | erot = 5.88606517856767 | epot = -21.5255015808933 | etot = -13.282537596502 +89000 ekin = 2.40589192121093 | erot = 5.82697176767523 | epot = -21.515401285302 | etot = -13.2825375964158 +90000 ekin = 2.45762089189478 | erot = 5.74803678246289 | epot = -21.4881952706713 | etot = -13.2825375963137 +91000 ekin = 2.51132727735637 | erot = 5.65159908896529 | epot = -21.4454639625174 | etot = -13.2825375961958 +92000 ekin = 2.56639616299203 | erot = 5.54005576568085 | epot = -21.3889895247349 | etot = -13.282537596062 +93000 ekin = 2.62237587147907 | erot = 5.41584923925793 | epot = -21.3207627066506 | etot = -13.2825375959136 +94000 ekin = 2.6789853628744 | erot = 5.28145076624312 | epot = -21.242973724871 | etot = -13.2825375957535 +95000 ekin = 2.73610698777042 | erot = 5.1393322247884 | epot = -21.1579768081446 | etot = -13.2825375955858 +96000 ekin = 2.79376736409308 | erot = 4.99192351961226 | epot = -21.0682284791232 | etot = -13.2825375954179 +97000 ekin = 2.85209759177855 | erot = 4.84155102932086 | epot = -20.9761862163575 | etot = -13.2825375952581 +98000 ekin = 2.91128043087762 | erot = 4.69036811429654 | epot = -20.8841861402892 | etot = -13.2825375951151 +99000 ekin = 2.97148865716326 | erot = 4.54028690688497 | epot = -20.7943131590452 | etot = -13.282537594997 +100000 ekin = 3.03281936548454 | erot = 4.39291958378067 | epot = -20.7082765441758 | etot = -13.2825375949106 +101000 ekin = 3.09523162855491 | erot = 4.24953761553784 | epot = -20.6273068389531 | etot = -13.2825375948603 +102000 ekin = 3.15849350649712 | erot = 4.11105261279967 | epot = -20.552083714145 | etot = -13.2825375948482 +103000 ekin = 3.22212928739632 | erot = 3.97803233781191 | epot = -20.4826992200835 | etot = -13.2825375948753 +104000 ekin = 3.28539028419995 | erot = 3.85073569994647 | epot = -20.4186635790814 | etot = -13.282537594935 +105000 ekin = 3.34731475817756 | erot = 3.72912316717864 | epot = -20.3589755203797 | etot = -13.2825375950235 +106000 ekin = 3.40672794730861 | erot = 3.61292637549597 | epot = -20.3021919179397 | etot = -13.2825375951351 +107000 ekin = 3.46228544964886 | erot = 3.50170395486082 | epot = -20.2465269997722 | etot = -13.2825375952625 +108000 ekin = 3.51253156080083 | erot = 3.39489824023779 | epot = -20.1899673964366 | etot = -13.282537595398 +109000 ekin = 3.55597480315881 | erot = 3.2918729970377 | epot = -20.1303853957321 | etot = -13.2825375955356 +110000 ekin = 3.59118238705156 | erot = 3.19193918351237 | epot = -20.0656591662303 | etot = -13.2825375956664 +111000 ekin = 3.6168734377865 | erot = 3.09439958031586 | epot = -19.993810613884 | etot = -13.2825375957817 +112000 ekin = 3.63202144077097 | erot = 2.99858073408855 | epot = -19.9131397707325 | etot = -13.282537595873 +113000 ekin = 3.6359567760499 | erot = 2.90386796422028 | epot = -19.8223623362014 | etot = -13.2825375959312 +114000 ekin = 3.62846110509032 | erot = 2.80974594394075 | epot = -19.7207446449794 | etot = -13.2825375959483 +115000 ekin = 3.60984333606135 | erot = 2.71584476484498 | epot = -19.6082256968239 | etot = -13.2825375959176 +116000 ekin = 3.5809859294631 | erot = 2.62198860618847 | epot = -19.4855121314881 | etot = -13.2825375958365 +117000 ekin = 3.54334240221411 | erot = 2.52827901424299 | epot = -19.354159012147 | etot = -13.2825375956899 +118000 ekin = 3.49891828359518 | erot = 2.43512420844321 | epot = -19.2165800875462 | etot = -13.2825375955078 +119000 ekin = 3.45018316481888 | erot = 2.3431314417893 | epot = -19.0758522018948 | etot = -13.2825375952866 +120000 ekin = 3.39991853306425 | erot = 2.25319419875556 | epot = -18.9356503268585 | etot = -13.2825375950387 +121000 ekin = 3.35105152049006 | erot = 2.1664659738711 | epot = -18.8000550891398 | etot = -13.2825375947787 +122000 ekin = 3.30648176977477 | erot = 2.08430580539905 | epot = -18.6733251696944 | etot = -13.2825375945206 +123000 ekin = 3.2689296615607 | erot = 2.00820635396295 | epot = -18.5596736097996 | etot = -13.282537594276 +124000 ekin = 3.24083330103893 | erot = 1.93971532774534 | epot = -18.4630862228354 | etot = -13.2825375940511 +125000 ekin = 3.22476145827485 | erot = 1.8802958129316 | epot = -18.387594863397 | etot = -13.2825375921905 +126000 ekin = 3.14878052704725 | erot = 1.84062475589711 | epot = -18.2719429098034 | etot = -13.282537626859 +127000 ekin = 2.94943277103416 | erot = 1.88659542758862 | epot = -18.11856577358 | etot = -13.2825375749572 +128000 ekin = 3.16220879321558 | erot = 1.96338946783192 | epot = -18.4081359062159 | etot = -13.2825376451684 +129000 ekin = 3.31015030132692 | erot = 1.94720836362345 | epot = -18.5398963214827 | etot = -13.2825376565323 +130000 ekin = 3.44972038724563 | erot = 1.92633510568783 | epot = -18.6585931496318 | etot = -13.2825376566984 +131000 ekin = 3.58872168957087 | erot = 1.90769906106584 | epot = -18.7789584074295 | etot = -13.2825376567928 +132000 ekin = 3.72319125317256 | erot = 1.89293715413269 | epot = -18.8986660641582 | etot = -13.282537656853 +133000 ekin = 3.8497825175539 | erot = 1.88373597103122 | epot = -19.0160561454723 | etot = -13.2825376568872 +134000 ekin = 3.9655798495172 | erot = 1.8817190850278 | epot = -19.1298365915079 | etot = -13.2825376569629 +135000 ekin = 4.06807957718167 | erot = 1.88790714285721 | epot = -19.2385243770747 | etot = -13.2825376570358 +136000 ekin = 4.15531911327304 | erot = 1.90286269173082 | epot = -19.3407194621007 | etot = -13.2825376570969 +137000 ekin = 4.22592766896971 | erot = 1.92681130724396 | epot = -19.4352766333492 | etot = -13.2825376571355 +138000 ekin = 4.27918313098009 | erot = 1.95973390207694 | epot = -19.5214546902017 | etot = -13.2825376571446 +139000 ekin = 4.31500256681588 | erot = 2.00154238231142 | epot = -19.5990826062102 | etot = -13.2825376570829 +140000 ekin = 4.33403278412117 | erot = 2.05223040229225 | epot = -19.6688008434059 | etot = -13.2825376569925 +141000 ekin = 4.33751047770814 | erot = 2.11180924821164 | epot = -19.7318573827859 | etot = -13.2825376568661 +142000 ekin = 4.32708478663596 | erot = 2.18042096416729 | epot = -19.7900434075185 | etot = -13.2825376567153 +143000 ekin = 4.30467959787758 | erot = 2.25833701673771 | epot = -19.845554271157 | etot = -13.2825376565417 +144000 ekin = 4.27235382259283 | erot = 2.3459516541184 | epot = -19.9008431331017 | etot = -13.2825376563904 +145000 ekin = 4.23214636981281 | erot = 2.44344334214771 | epot = -19.9581273682276 | etot = -13.2825376562671 +146000 ekin = 4.18594231916965 | erot = 2.55071340549387 | epot = -20.0191933808494 | etot = -13.2825376561859 +147000 ekin = 4.13537962661628 | erot = 2.66728850163299 | epot = -20.0852057844054 | etot = -13.2825376561562 +148000 ekin = 4.08179900889746 | erot = 2.79223549069502 | epot = -20.1565721557737 | etot = -13.2825376561812 +149000 ekin = 4.02623498472355 | erot = 2.92411986899913 | epot = -20.2328925099828 | etot = -13.2825376562601 +150000 ekin = 3.96943958307735 | erot = 3.06100347347696 | epot = -20.3129807129432 | etot = -13.2825376563889 +151000 ekin = 3.91192645323312 | erot = 3.20047132483891 | epot = -20.3949354346338 | etot = -13.2825376565618 +152000 ekin = 3.85402372610912 | erot = 3.3396787748025 | epot = -20.4762401576838 | etot = -13.2825376567722 +153000 ekin = 3.79592773401811 | erot = 3.47541715770496 | epot = -20.5538825487347 | etot = -13.2825376570116 +154000 ekin = 3.7377553070406 | erot = 3.60420547216162 | epot = -20.6244984364711 | etot = -13.2825376572689 +155000 ekin = 3.67959791029876 | erot = 3.72242217783006 | epot = -20.6845577456572 | etot = -13.2825376575284 +156000 ekin = 3.62158147939242 | erot = 3.82649073830597 | epot = -20.7306098754674 | etot = -13.282537657769 +157000 ekin = 3.56393625541153 | erot = 3.91312084630165 | epot = -20.7595947596795 | etot = -13.2825376579664 +158000 ekin = 3.50707329925246 | erot = 3.97958736500162 | epot = -20.7691983223494 | etot = -13.2825376580953 +159000 ekin = 3.45165682738677 | erot = 4.02400734849703 | epot = -20.7582018340196 | etot = -13.2825376581358 +160000 ekin = 3.39865532558926 | erot = 4.04555903021762 | epot = -20.7267520138841 | etot = -13.2825376580772 +161000 ekin = 3.34935406486454 | erot = 4.04458967179496 | epot = -20.6764813945816 | etot = -13.2825376579221 +162000 ekin = 3.30532015421547 | erot = 4.02258247379647 | epot = -20.6104402856973 | etot = -13.2825376576853 +163000 ekin = 3.26831809803595 | erot = 3.98198669358187 | epot = -20.5328424490092 | etot = -13.2825376573914 +164000 ekin = 3.24018500158393 | erot = 3.92594872656758 | epot = -20.448671385221 | etot = -13.2825376570695 +165000 ekin = 3.22267663501618 | erot = 3.85799639398401 | epot = -20.3632106857525 | etot = -13.2825376567523 +166000 ekin = 3.21735668268655 | erot = 3.78179957337404 | epot = -20.2816939123394 | etot = -13.2825376562788 +167000 ekin = 3.22508554133831 | erot = 3.70216421851945 | epot = -20.2097874159608 | etot = -13.282537656103 +168000 ekin = 3.24596106315309 | erot = 3.62279974210026 | epot = -20.1512984612667 | etot = -13.2825376560133 +169000 ekin = 3.27955383501576 | erot = 3.54538235194467 | epot = -20.1074738429824 | etot = -13.282537656022 +170000 ekin = 3.32466734771607 | erot = 3.47077759716863 | epot = -20.0779826010129 | etot = -13.2825376561282 +171000 ekin = 3.37937800793454 | erot = 3.39904334979686 | epot = -20.0609590140444 | etot = -13.282537656313 +172000 ekin = 3.44119436380834 | erot = 3.32956363469193 | epot = -20.0532956550461 | etot = -13.2825376565459 +173000 ekin = 3.5073198530207 | erot = 3.2612835945287 | epot = -20.051141104334 | etot = -13.2825376567846 +174000 ekin = 3.57497712060509 | erot = 3.19303082809317 | epot = -20.0505456056827 | etot = -13.2825376569845 +175000 ekin = 3.64173116724473 | erot = 3.12386956099425 | epot = -20.0481383853471 | etot = -13.2825376571082 +176000 ekin = 3.70574771912998 | erot = 3.05341479574251 | epot = -20.0417001720045 | etot = -13.282537657132 +177000 ekin = 3.76593888056791 | erot = 2.98204284338433 | epot = -20.0305193810041 | etot = -13.2825376570519 +178000 ekin = 3.82196164475597 | erot = 2.91094638159331 | epot = -20.0154456832348 | etot = -13.2825376568855 +179000 ekin = 3.87411507697419 | erot = 2.8420411011697 | epot = -19.9986938347981 | etot = -13.2825376566543 +180000 ekin = 3.92317967933079 | erot = 2.77773953428165 | epot = -19.9834568700055 | etot = -13.2825376563931 +181000 ekin = 3.97015764234259 | erot = 2.72070235461336 | epot = -19.973397653084 | etot = -13.2825376561281 +182000 ekin = 4.01610171617377 | erot = 2.67349840169278 | epot = -19.9721377738001 | etot = -13.2825376559335 +183000 ekin = 4.06177363427588 | erot = 2.63812245871518 | epot = -19.9824337488122 | etot = -13.2825376558212 +184000 ekin = 4.10756653676875 | erot = 2.61575603465098 | epot = -20.0058602272084 | etot = -13.2825376557887 +185000 ekin = 4.1535465296398 | erot = 2.60670565064949 | epot = -20.0427898361268 | etot = -13.2825376558375 +186000 ekin = 4.19945391071947 | erot = 2.61036353554361 | epot = -20.0923551022258 | etot = -13.2825376559627 +187000 ekin = 4.24473107430486 | erot = 2.62524898284968 | epot = -20.1525177133085 | etot = -13.282537656154 +188000 ekin = 4.28856799818638 | erot = 2.64911845928539 | epot = -20.2202241138684 | etot = -13.2825376563966 +189000 ekin = 4.33007364398987 | erot = 2.67919947077904 | epot = -20.2918107713923 | etot = -13.2825376566233 +190000 ekin = 4.36845326745392 | erot = 2.71241964780855 | epot = -20.3634105721975 | etot = -13.282537656935 +191000 ekin = 4.40242074847318 | erot = 2.74530093921345 | epot = -20.4302593449098 | etot = -13.2825376572232 +192000 ekin = 4.43037880288196 | erot = 2.77455401038569 | epot = -20.4874704712234 | etot = -13.2825376579557 +193000 ekin = 4.4483451030517 | erot = 2.79692081276062 | epot = -20.5278035740367 | etot = -13.2825376582243 +194000 ekin = 4.45438337861199 | erot = 2.80974801333428 | epot = -20.5466690503493 | etot = -13.282537658403 +195000 ekin = 4.44752201417129 | erot = 2.81136444003151 | epot = -20.5414241126783 | etot = -13.2825376584755 +196000 ekin = 4.4273718790499 | erot = 2.80121240437835 | epot = -20.5111219418613 | etot = -13.2825376584331 +197000 ekin = 4.39418615090579 | erot = 2.77991547931552 | epot = -20.4566392884973 | etot = -13.282537658276 +198000 ekin = 4.3488852650832 | erot = 2.74924294053151 | epot = -20.3806658636282 | etot = -13.2825376580135 +199000 ekin = 4.2930400637885 | erot = 2.71196807404484 | epot = -20.2875457954979 | etot = -13.2825376576645 +200000 ekin = 4.228803621182 | erot = 2.67162662745973 | epot = -20.1829679058993 | etot = -13.2825376572575 +201000 ekin = 4.1587834630136 | erot = 2.63219133391197 | epot = -20.0735124537541 | etot = -13.2825376568285 +202000 ekin = 4.08585235174851 | erot = 2.59768848811678 | epot = -19.9660784962843 | etot = -13.282537656419 +203000 ekin = 4.01290418154487 | erot = 2.57179164674953 | epot = -19.8672334843662 | etot = -13.2825376560718 +204000 ekin = 3.94257872967339 | erot = 2.55743320244059 | epot = -19.7825495879401 | etot = -13.2825376558261 +205000 ekin = 3.8769885984992 | erot = 2.55647506167898 | epot = -19.7160013158905 | etot = -13.2825376557123 +206000 ekin = 3.81748743469334 | erot = 2.56947517652909 | epot = -19.6695002669703 | etot = -13.2825376557479 +207000 ekin = 3.76451595610977 | erot = 2.59557970374973 | epot = -19.6426333157935 | etot = -13.282537655934 +208000 ekin = 3.71755329412301 | erot = 2.63256413547951 | epot = -19.6326550858557 | etot = -13.2825376562532 +209000 ekin = 3.67518956841205 | erot = 2.6770413301753 | epot = -19.6347685552552 | etot = -13.2825376566678 +210000 ekin = 3.63532366958265 | erot = 2.72484401425423 | epot = -19.6427053409585 | etot = -13.2825376571216 +211000 ekin = 3.59547812025674 | erot = 2.7715653100656 | epot = -19.6495810878672 | etot = -13.2825376575449 +212000 ekin = 3.55320133886872 | erot = 2.81319346320055 | epot = -19.6489324599365 | etot = -13.2825376578672 +213000 ekin = 3.50649761292236 | erot = 2.84671880107394 | epot = -19.6357540720304 | etot = -13.2825376580341 +214000 ekin = 3.45419694129236 | erot = 2.87055671325175 | epot = -19.6072913125676 | etot = -13.2825376580235 +215000 ekin = 3.3961705526582 | erot = 2.88465790120113 | epot = -19.5633661117115 | etot = -13.2825376578522 +216000 ekin = 3.33333457774809 | erot = 2.89027487492404 | epot = -19.506147110241 | etot = -13.2825376575688 +217000 ekin = 3.26237078851854 | erot = 2.88652329141029 | epot = -19.4314317899046 | etot = -13.2825377099757 +218000 ekin = 3.0604126920775 | erot = 2.81741383451156 | epot = -19.1603641969459 | etot = -13.2825376703569 +219000 ekin = 2.93316276967125 | erot = 2.84460250247024 | epot = -19.0603029343598 | etot = -13.2825376622183 +220000 ekin = 2.96128614843719 | erot = 2.9890414566452 | epot = -19.2328653086372 | etot = -13.2825377035548 +221000 ekin = 2.90913828063365 | erot = 3.0370109417019 | epot = -19.2286868797585 | etot = -13.2825376574229 +222000 ekin = 2.8422737694587 | erot = 3.05603303801555 | epot = -19.1808444650453 | etot = -13.2825376575711 +223000 ekin = 2.78062900949199 | erot = 3.06232144542732 | epot = -19.1254881126293 | etot = -13.28253765771 +224000 ekin = 2.72480461600021 | erot = 3.05323876331451 | epot = -19.0605810371243 | etot = -13.2825376578096 +225000 ekin = 2.67532541220304 | erot = 3.02684795807043 | epot = -18.9847110281097 | etot = -13.2825376578362 +226000 ekin = 2.63276163036917 | erot = 2.98227164387466 | epot = -18.8975709320199 | etot = -13.2825376577761 +227000 ekin = 2.59776959648546 | erot = 2.91985728396212 | epot = -18.8001645380861 | etot = -13.2825376576386 +228000 ekin = 2.57104335950858 | erot = 2.84110209326577 | epot = -18.694683110226 | etot = -13.2825376574516 +229000 ekin = 2.55319781380102 | erot = 2.74837649564429 | epot = -18.5841119666965 | etot = -13.2825376572512 +230000 ekin = 2.54463522127649 | erot = 2.64454432367442 | epot = -18.4717172020187 | etot = -13.2825376570678 +231000 ekin = 2.54546021784584 | erot = 2.53260284792404 | epot = -18.3606007226851 | etot = -13.2825376569152 +232000 ekin = 2.55549307881052 | erot = 2.41545023211231 | epot = -18.2534809677089 | etot = -13.2825376567861 +233000 ekin = 2.57438548648707 | erot = 2.29583418255659 | epot = -18.1527573257021 | etot = -13.2825376566584 +234000 ekin = 2.60178443029238 | erot = 2.17645519655946 | epot = -18.0607772833611 | etot = -13.2825376565093 +235000 ekin = 2.63745218021138 | erot = 2.06012244390592 | epot = -17.9801122804485 | etot = -13.2825376563312 +236000 ekin = 2.68126373962444 | erot = 1.94983176913362 | epot = -17.9136331648965 | etot = -13.2825376561384 +237000 ekin = 2.73306880567087 | erot = 1.84868049785769 | epot = -17.8642869594917 | etot = -13.2825376559632 +238000 ekin = 2.79247907581076 | erot = 1.75962709169706 | epot = -17.8346438233489 | etot = -13.2825376558411 +239000 ekin = 2.85867594437833 | erot = 1.68518476454709 | epot = -17.8263983647234 | etot = -13.282537655798 +240000 ekin = 2.93031183915998 | erot = 1.62715662270522 | epot = -17.840006117709 | etot = -13.2825376558438 +241000 ekin = 3.00552986743756 | erot = 1.58648515289486 | epot = -17.8745526763053 | etot = -13.2825376559729 +242000 ekin = 3.0820836546576 | erot = 1.5632372672336 | epot = -17.9278585780576 | etot = -13.2825376561664 +243000 ekin = 3.15752262719394 | erot = 1.55671134418848 | epot = -17.9967716277795 | etot = -13.282537656397 +244000 ekin = 3.22940955213892 | erot = 1.56564064462356 | epot = -18.0775878533954 | etot = -13.2825376566329 +245000 ekin = 3.29554303953992 | erot = 1.58846457360084 | epot = -18.1665452699808 | etot = -13.28253765684 +246000 ekin = 3.35415939736937 | erot = 1.6236315970523 | epot = -18.2603286514115 | etot = -13.2825376569898 +247000 ekin = 3.40408574270723 | erot = 1.66988325611156 | epot = -18.3565066558819 | etot = -13.2825376570631 +248000 ekin = 3.4448166326331 | erot = 1.72645823945448 | epot = -18.4538125291441 | etot = -13.2825376570566 +249000 ekin = 3.47649663255696 | erot = 1.79316293261223 | epot = -18.5521972221528 | etot = -13.2825376569836 +250000 ekin = 3.49981192900835 | erot = 1.87028571125288 | epot = -18.6526352971325 | etot = -13.2825376568713 +251000 ekin = 3.51581851748353 | erot = 1.95837689015936 | epot = -18.7567330643956 | etot = -13.2825376567528 +252000 ekin = 3.52575126869662 | erot = 2.05795546201388 | epot = -18.8662443873696 | etot = -13.2825376566591 +253000 ekin = 3.53086049262996 | erot = 2.16922084359695 | epot = -18.9826189928386 | etot = -13.2825376566117 +254000 ekin = 3.5323092446383 | erot = 2.29183768672856 | epot = -19.1066845879863 | etot = -13.2825376566194 +255000 ekin = 3.53114146569609 | erot = 2.42483171779644 | epot = -19.2385108401714 | etot = -13.2825376566788 +256000 ekin = 3.5283101054336 | erot = 2.56659937924988 | epot = -19.3774471414622 | etot = -13.2825376567787 +257000 ekin = 3.52473759358505 | erot = 2.71500399460053 | epot = -19.5222792450903 | etot = -13.2825376569047 +258000 ekin = 3.52137545668075 | erot = 2.86751445186622 | epot = -19.6714275655916 | etot = -13.2825376570446 +259000 ekin = 3.51923070409731 | erot = 3.02134046698861 | epot = -19.8231088282789 | etot = -13.282537657193 +260000 ekin = 3.51933841084731 | erot = 3.17353025732487 | epot = -19.9754063255239 | etot = -13.2825376573517 +261000 ekin = 3.52267851351005 | erot = 3.32101670247621 | epot = -20.1262328735157 | etot = -13.2825376575294 +262000 ekin = 3.53003333481016 | erot = 3.46062452427784 | epot = -20.2731955168254 | etot = -13.2825376577374 +263000 ekin = 3.54180424035237 | erot = 3.58907231404639 | epot = -20.4134142123818 | etot = -13.282537657983 +264000 ekin = 3.55787447685355 | erot = 3.7030112779332 | epot = -20.5434234130516 | etot = -13.2825376582649 +265000 ekin = 3.57751330913366 | erot = 3.7991542896327 | epot = -20.6592052573327 | etot = -13.2825376585664 +266000 ekin = 3.59938201293792 | erot = 3.87452595149942 | epot = -20.7564456232916 | etot = -13.2825376588543 +267000 ekin = 3.62167235822857 | erot = 3.92682901662269 | epot = -20.8310390339333 | etot = -13.282537659082 +268000 ekin = 3.64237343768047 | erot = 3.95486700975685 | epot = -20.8797781066375 | etot = -13.2825376592002 +269000 ekin = 3.6596153375486 | erot = 3.95890941485044 | epot = -20.901062411574 | etot = -13.2825376591749 +270000 ekin = 3.67198713217804 | erot = 3.9408570080659 | epot = -20.8953817992456 | etot = -13.2825376590016 +271000 ekin = 3.67872329079266 | erot = 3.9041072632946 | epot = -20.865368212798 | etot = -13.2825376587107 +272000 ekin = 3.67969720542205 | erot = 3.85312017496749 | epot = -20.8153550387474 | etot = -13.2825376583578 +273000 ekin = 3.67523785304609 | erot = 3.79279347421283 | epot = -20.7505689852654 | etot = -13.2825376580065 +274000 ekin = 3.66585545030655 | erot = 3.72781503527724 | epot = -20.6762081432937 | etot = -13.28253765771 +275000 ekin = 3.65198266149228 | erot = 3.66213927987085 | epot = -20.5966595988644 | etot = -13.2825376575013 +276000 ekin = 3.63380683707674 | erot = 3.59866145944742 | epot = -20.5150059539162 | etot = -13.282537657392 +277000 ekin = 3.61121443635218 | erot = 3.53909052619982 | epot = -20.4328426199289 | etot = -13.2825376573769 +278000 ekin = 3.58382533557949 | erot = 3.48398196201246 | epot = -20.3503449550318 | etot = -13.2825376574399 +279000 ekin = 3.55107927466775 | erot = 3.43288767683711 | epot = -20.266504609063 | etot = -13.2825376575582 +280000 ekin = 3.512346488716 | erot = 3.38459301004971 | epot = -20.1794771564691 | etot = -13.2825376577034 +281000 ekin = 3.46705217022212 | erot = 3.33742016501593 | epot = -20.0870099930813 | etot = -13.2825376578432 +282000 ekin = 3.4148174354963 | erot = 3.28957539031116 | epot = -19.9869304837506 | etot = -13.2825376579432 +283000 ekin = 3.35561723861012 | erot = 3.23950140187618 | epot = -19.8776562984585 | etot = -13.2825376579722 +284000 ekin = 3.28993990743678 | erot = 3.18617834963535 | epot = -19.7586559149806 | etot = -13.2825376579084 +285000 ekin = 3.21891605429242 | erot = 3.12930993710604 | epot = -19.630763649145 | etot = -13.2825376577465 +286000 ekin = 3.14439051761661 | erot = 3.06934998331757 | epot = -19.4962781582957 | etot = -13.2825376573615 +287000 ekin = 3.06960009495524 | erot = 3.00728050107473 | epot = -19.3594182531579 | etot = -13.2825376571279 +288000 ekin = 2.99759349423509 | erot = 2.9441365645361 | epot = -19.2242677156211 | etot = -13.2825376568499 +289000 ekin = 2.93122590326888 | erot = 2.88109280424439 | epot = -19.0948563640672 | etot = -13.2825376565539 +290000 ekin = 2.87364775959469 | erot = 2.81936189019821 | epot = -18.9755473060555 | etot = -13.2825376562626 +291000 ekin = 2.82808392253171 | erot = 2.76008269212137 | epot = -18.8707042706452 | etot = -13.2825376559921 +292000 ekin = 2.79759576435947 | erot = 2.70430482357441 | epot = -18.7844382436877 | etot = -13.2825376557538 +293000 ekin = 2.78483509079536 | erot = 2.65304729582213 | epot = -18.7204200421748 | etot = -13.2825376555573 +294000 ekin = 2.79179688861761 | erot = 2.60738085283692 | epot = -18.6817153968686 | etot = -13.282537655414 +295000 ekin = 2.8195793452766 | erot = 2.56847294066441 | epot = -18.6705899412817 | etot = -13.2825376553407 +296000 ekin = 2.86809990605543 | erot = 2.53696733690238 | epot = -18.6876048985693 | etot = -13.2825376556115 +297000 ekin = 2.93560102202575 | erot = 2.51254790532664 | epot = -18.7306865831654 | etot = -13.2825376558131 +298000 ekin = 3.01880409347839 | erot = 2.49548083197626 | epot = -18.7968225815679 | etot = -13.2825376561133 +299000 ekin = 3.11317674937697 | erot = 2.4858527957229 | epot = -18.8815672015831 | etot = -13.2825376564832 +300000 ekin = 3.21328607489871 | erot = 2.4836345898414 | epot = -18.9794583216092 | etot = -13.2825376568691 +301000 ekin = 3.31333985043658 | erot = 2.48892965616305 | epot = -19.0848071638015 | etot = -13.2825376572019 +302000 ekin = 3.40783628219617 | erot = 2.50232511253297 | epot = -19.192699052147 | etot = -13.2825376574178 +303000 ekin = 3.49218145837423 | erot = 2.52518642841781 | epot = -19.2999055442748 | etot = -13.2825376574828 +304000 ekin = 3.56312110363128 | erot = 2.55971045465009 | epot = -19.4053692156879 | etot = -13.2825376574065 +305000 ekin = 3.6188877414327 | erot = 2.6086316969236 | epot = -19.5100570955968 | etot = -13.2825376572405 +306000 ekin = 3.65906113322095 | erot = 2.67462381277421 | epot = -19.616222603054 | etot = -13.2825376570589 +307000 ekin = 3.68422703808074 | erot = 2.75956355882326 | epot = -19.7263282538395 | etot = -13.2825376569355 +308000 ekin = 3.69555713019506 | erot = 2.86386132679045 | epot = -19.841956113912 | etot = -13.2825376569265 +309000 ekin = 3.6944221679418 | erot = 2.98601798220111 | epot = -19.9629778072023 | etot = -13.2825376570594 +310000 ekin = 3.68211177280709 | erot = 3.12248873496333 | epot = -20.0871381651018 | etot = -13.2825376573313 +311000 ekin = 3.65969154495063 | erot = 3.26786382117018 | epot = -20.2100930238327 | etot = -13.2825376577119 +312000 ekin = 3.62799191203377 | erot = 3.41533011396127 | epot = -20.3258596841446 | etot = -13.2825376581496 +313000 ekin = 3.5877057744357 | erot = 3.5573517271153 | epot = -20.4275951601311 | etot = -13.2825376585801 +314000 ekin = 3.53954680683471 | erot = 3.68647834911128 | epot = -20.5085628148833 | etot = -13.2825376589373 +315000 ekin = 3.48441731148361 | erot = 3.79616777476463 | epot = -20.5631227454135 | etot = -13.2825376591653 +316000 ekin = 3.42353216211093 | erot = 3.88149414080879 | epot = -20.5875639621498 | etot = -13.2825376592301 +317000 ekin = 3.35845872751516 | erot = 3.93962315501014 | epot = -20.5806195416508 | etot = -13.2825376591255 +318000 ekin = 3.29105546518444 | erot = 3.96997627516161 | epot = -20.5435693992194 | etot = -13.2825376588734 +319000 ekin = 3.22332073202391 | erot = 3.97407140328684 | epot = -20.4799297938271 | etot = -13.2825376585164 +320000 ekin = 3.15718962490207 | erot = 3.95509826666012 | epot = -20.3948255496699 | etot = -13.2825376581077 +321000 ekin = 3.09432530925279 | erot = 3.91739375695147 | epot = -20.2942567238344 | etot = -13.2825376576302 +322000 ekin = 3.03585792728377 | erot = 3.86620572599634 | epot = -20.1846013105925 | etot = -13.2825376573124 +323000 ekin = 2.98241823057018 | erot = 3.80588679425669 | epot = -20.0708426818679 | etot = -13.282537657041 +324000 ekin = 2.93426965651548 | erot = 3.74025042751319 | epot = -19.9570577408469 | etot = -13.2825376568183 +325000 ekin = 2.89141991680272 | erot = 3.6726505878983 | epot = -19.8466081613385 | etot = -13.2825376566375 +326000 ekin = 2.85377350486142 | erot = 3.60592095019319 | epot = -19.7422321115423 | etot = -13.2825376564876 +327000 ekin = 2.82127903351907 | erot = 3.54238718475229 | epot = -19.6462038746294 | etot = -13.2825376563581 +328000 ekin = 2.79404030192089 | erot = 3.483910798784 | epot = -19.5604887570644 | etot = -13.2825376563595 +329000 ekin = 2.77197949436551 | erot = 3.43169110626534 | epot = -19.486208256954 | etot = -13.2825376563232 +330000 ekin = 2.75494613632729 | erot = 3.38614869285078 | epot = -19.4236324854878 | etot = -13.2825376563097 +331000 ekin = 2.74315934444998 | erot = 3.34732307627103 | epot = -19.3730200770432 | etot = -13.2825376563222 +332000 ekin = 2.73688271481008 | erot = 3.31484843372441 | epot = -19.3342688048987 | etot = -13.2825376563643 +333000 ekin = 2.73633973950745 | erot = 3.28798960597169 | epot = -19.3068670019181 | etot = -13.282537656439 +334000 ekin = 2.74163678826561 | erot = 3.26568447791409 | epot = -19.2898589227256 | etot = -13.2825376565459 +335000 ekin = 2.75270974558365 | erot = 3.24660647154557 | epot = -19.2818538738098 | etot = -13.2825376566806 +336000 ekin = 2.76930297431622 | erot = 3.22925893950259 | epot = -19.2810995706514 | etot = -13.2825376568326 +337000 ekin = 2.79098432744022 | erot = 3.21211025351937 | epot = -19.2856322379457 | etot = -13.2825376569861 +338000 ekin = 2.81719266282387 | erot = 3.19377253885662 | epot = -19.2935028588019 | etot = -13.2825376571214 +339000 ekin = 2.84730801445438 | erot = 3.17321131001618 | epot = -19.3030569816885 | etot = -13.2825376572179 +340000 ekin = 2.88072770851284 | erot = 3.14995757252068 | epot = -19.3132229382912 | etot = -13.2825376572577 +341000 ekin = 2.91693042220033 | erot = 3.12427992089905 | epot = -19.3237480003317 | etot = -13.2825376572323 +342000 ekin = 2.95550483676937 | erot = 3.09726362719658 | epot = -19.3353061211112 | etot = -13.2825376571453 +343000 ekin = 2.99612679558118 | erot = 3.07075651726445 | epot = -19.3494209698602 | etot = -13.2825376570146 +344000 ekin = 3.03848111852428 | erot = 3.0471716921407 | epot = -19.3681904675347 | etot = -13.2825376568698 +345000 ekin = 3.08214069495779 | erot = 3.02917600552132 | epot = -19.393854357224 | etot = -13.2825376567449 +346000 ekin = 3.12643023842175 | erot = 3.01932391636737 | epot = -19.428291811462 | etot = -13.2825376566729 +347000 ekin = 3.1703057195056 | erot = 3.01970377198013 | epot = -19.4725471481654 | etot = -13.2825376566797 +348000 ekin = 3.21227615188226 | erot = 3.03164750475832 | epot = -19.5264613134225 | etot = -13.282537656782 +349000 ekin = 3.25037907572041 | erot = 3.05552302028579 | epot = -19.588439752994 | etot = -13.2825376569878 +350000 ekin = 3.28221302801688 | erot = 3.09061207742305 | epot = -19.6553627627352 | etot = -13.2825376572953 +351000 ekin = 3.30503586845653 | erot = 3.13508039752205 | epot = -19.722653923667 | etot = -13.2825376576884 +352000 ekin = 3.31595350171697 | erot = 3.1860592581815 | epot = -19.7845504180322 | etot = -13.2825376581337 +353000 ekin = 3.31222586318731 | erot = 3.23985471046157 | epot = -19.8346182322283 | etot = -13.2825376585794 +354000 ekin = 3.29169173965498 | erot = 3.29228360641323 | epot = -19.8665130050279 | etot = -13.2825376589597 +355000 ekin = 3.25327251247953 | erot = 3.33911881639432 | epot = -19.8749289880785 | etot = -13.2825376592046 +356000 ekin = 3.19745645460831 | erot = 3.37659336434106 | epot = -19.8565874782066 | etot = -13.2825376592572 +357000 ekin = 3.12661218039379 | erot = 3.40186563883957 | epot = -19.8110154783295 | etot = -13.2825376590961 +358000 ekin = 3.04496261886646 | erot = 3.41331336007688 | epot = -19.7408136376943 | etot = -13.2825376587509 +359000 ekin = 2.95811577563298 | erot = 3.41055161315579 | epot = -19.651205047089 | etot = -13.2825376583003 +360000 ekin = 2.87219670777394 | erot = 3.39416675335358 | epot = -19.5489011189766 | etot = -13.2825376578491 +361000 ekin = 2.79279437102874 | erot = 3.36527462495952 | epot = -19.4406066534814 | etot = -13.2825376574932 +362000 ekin = 2.72403411625464 | erot = 3.32507906116156 | epot = -19.3316508347044 | etot = -13.2825376572882 +363000 ekin = 2.66805032239925 | erot = 3.27458936074012 | epot = -19.2251773403758 | etot = -13.2825376572364 +364000 ekin = 2.62498064266495 | erot = 3.21457203232894 | epot = -19.1220903322869 | etot = -13.2825376572931 +365000 ekin = 2.5934133585228 | erot = 3.14571210015836 | epot = -19.0216631160704 | etot = -13.2825376573892 +366000 ekin = 2.5710840161418 | erot = 3.06888690043612 | epot = -18.9225085740357 | etot = -13.2825376574577 +367000 ekin = 2.55558493490964 | erot = 2.98543100060352 | epot = -18.8235535929648 | etot = -13.2825376574517 +368000 ekin = 2.54491188940922 | erot = 2.89729436784059 | epot = -18.7247439146015 | etot = -13.2825376573517 +369000 ekin = 2.53777310784879 | erot = 2.80704690677456 | epot = -18.6273576717881 | etot = -13.2825376571647 +370000 ekin = 2.53338825950404 | erot = 2.71819995751166 | epot = -18.5341258738832 | etot = -13.2825376568675 +371000 ekin = 2.53146597101848 | erot = 2.63443214139472 | epot = -18.4484357690377 | etot = -13.2825376566245 +372000 ekin = 2.53305224681624 | erot = 2.55818112001678 | epot = -18.3737710231761 | etot = -13.2825376563431 +373000 ekin = 2.53983164211236 | erot = 2.49190590621591 | epot = -18.3142752043687 | etot = -13.2825376560405 +374000 ekin = 2.55393613427103 | erot = 2.43803861080081 | epot = -18.2745124008031 | etot = -13.2825376557312 +375000 ekin = 2.57759599288795 | erot = 2.39898190221581 | epot = -18.2591155506451 | etot = -13.2825376555413 +376000 ekin = 2.61177868596817 | erot = 2.37710020071972 | epot = -18.2714165420641 | etot = -13.2825376553762 +377000 ekin = 2.6577874067594 | erot = 2.3735939710949 | epot = -18.3139190331406 | etot = -13.2825376552863 +378000 ekin = 2.71669984604439 | erot = 2.38881656768362 | epot = -18.388054069029 | etot = -13.2825376553009 +379000 ekin = 2.78887075408087 | erot = 2.42222171828648 | epot = -18.4936301278208 | etot = -13.2825376554534 +380000 ekin = 2.87358930471002 | erot = 2.47221119730558 | epot = -18.6283381577863 | etot = -13.2825376557707 +381000 ekin = 2.96878304795802 | erot = 2.53604633164079 | epot = -18.7873670358597 | etot = -13.2825376562609 +382000 ekin = 3.07087981816367 | erot = 2.60989110069411 | epot = -18.9633085757604 | etot = -13.2825376569026 +383000 ekin = 3.17493836101278 | erot = 2.68903209116685 | epot = -19.1465081098178 | etot = -13.2825376576382 +384000 ekin = 3.2751121744025 | erot = 2.76828123033664 | epot = -19.3259310631183 | etot = -13.2825376583791 +385000 ekin = 3.36541347868724 | erot = 2.84251901104316 | epot = -19.4904701487526 | etot = -13.2825376590222 +386000 ekin = 3.44062041949959 | erot = 2.90728609466406 | epot = -19.63044417364 | etot = -13.2825376594764 +387000 ekin = 3.49708416826313 | erot = 2.95929717263878 | epot = -19.7389190005902 | etot = -13.2825376596883 +388000 ekin = 3.533208999321 | erot = 2.99676007578866 | epot = -19.8125067347616 | etot = -13.2825376596519 +389000 ekin = 3.54950477191345 | erot = 3.01944441497972 | epot = -19.8514868462967 | etot = -13.2825376594035 +390000 ekin = 3.54826504042807 | erot = 3.0285237431762 | epot = -19.8593264426073 | etot = -13.282537659003 +391000 ekin = 3.53302701092141 | erot = 3.02626577204824 | epot = -19.8418304414874 | etot = -13.2825376585178 +392000 ekin = 3.50797457908268 | erot = 3.01564117086781 | epot = -19.8061534079633 | etot = -13.2825376580128 +393000 ekin = 3.47739262395814 | erot = 2.99988985775754 | epot = -19.7598201392621 | etot = -13.2825376575465 +394000 ekin = 3.44522282252884 | erot = 2.98206454116459 | epot = -19.7098250208625 | etot = -13.2825376571691 +395000 ekin = 3.41473630917259 | erot = 2.96457892120641 | epot = -19.6618528872984 | etot = -13.2825376569194 +396000 ekin = 3.38832727675762 | erot = 2.94881280953746 | epot = -19.6196777431148 | etot = -13.2825376568197 +397000 ekin = 3.36743033117316 | erot = 2.93484808692962 | epot = -19.5848160749737 | etot = -13.2825376568709 +398000 ekin = 3.35256101408232 | erot = 2.92141113768133 | epot = -19.5565098088131 | etot = -13.2825376570494 +399000 ekin = 3.34346845309996 | erot = 2.90607029857247 | epot = -19.5320764089819 | etot = -13.2825376573095 +400000 ekin = 3.33937255609299 | erot = 2.885680940137 | epot = -19.5075911538209 | etot = -13.2825376575909 +401000 ekin = 3.33924190395778 | erot = 2.85700017339113 | epot = -19.4787797351814 | etot = -13.2825376578325 +402000 ekin = 3.34205998353793 | erot = 2.81733492842804 | epot = -19.4419325699511 | etot = -13.2825376579852 +403000 ekin = 3.34703246955441 | erot = 2.76507190137147 | epot = -19.3946420289475 | etot = -13.2825376580217 +404000 ekin = 3.35370775612875 | erot = 2.69997817544394 | epot = -19.3362235895114 | etot = -13.2825376579387 +405000 ekin = 3.36200495975411 | erot = 2.62323862900913 | epot = -19.267781246516 | etot = -13.2825376577527 +406000 ekin = 3.37216882210917 | erot = 2.53727277109297 | epot = -19.1919792506945 | etot = -13.2825376574923 +407000 ekin = 3.38467286642355 | erot = 2.44541531528468 | epot = -19.1126258388987 | etot = -13.2825376571904 +408000 ekin = 3.40009251679279 | erot = 2.351546289274 | epot = -19.0341764629466 | etot = -13.2825376568798 +409000 ekin = 3.41896361161237 | erot = 2.25973253002234 | epot = -18.9612337982248 | etot = -13.2825376565901 +410000 ekin = 3.44163818667736 | erot = 2.17391337707674 | epot = -18.8980892201012 | etot = -13.2825376563471 +411000 ekin = 3.46814489278439 | erot = 2.0976400383475 | epot = -18.8483225873044 | etot = -13.2825376561725 +412000 ekin = 3.49806473021567 | erot = 2.03386747107442 | epot = -18.8144698573729 | etot = -13.2825376560828 +413000 ekin = 3.53043538014826 | erot = 1.98479597299758 | epot = -18.7977690092345 | etot = -13.2825376560887 +414000 ekin = 3.56370058652801 | erot = 1.95176512736805 | epot = -18.7980033700889 | etot = -13.2825376561928 +415000 ekin = 3.59572274043747 | erot = 1.93521132484302 | epot = -18.8134717216681 | etot = -13.2825376563876 +416000 ekin = 3.62387476619394 | erot = 1.93470676736702 | epot = -18.8411191902142 | etot = -13.2825376566532 +417000 ekin = 3.64521944272596 | erot = 1.94909657754577 | epot = -18.876853677229 | etot = -13.2825376569573 +418000 ekin = 3.65676940727155 | erot = 1.97673635559937 | epot = -18.9160434201296 | etot = -13.2825376572587 +419000 ekin = 3.65580092830723 | erot = 2.01580487492087 | epot = -18.9541434607423 | etot = -13.2825376575142 +420000 ekin = 3.64017400050826 | erot = 2.06463212116893 | epot = -18.9873437793658 | etot = -13.2825376576886 +421000 ekin = 3.60860065288942 | erot = 2.12196023054716 | epot = -19.0130985412 | etot = -13.2825376577634 +422000 ekin = 3.56080810554285 | erot = 2.18705814557018 | epot = -19.0304039088553 | etot = -13.2825376577423 +423000 ekin = 3.49756602993001 | erot = 2.2596475407574 | epot = -19.039751228337 | etot = -13.2825376576496 +424000 ekin = 3.42057977942553 | erot = 2.33965549130008 | epot = -19.0427729282486 | etot = -13.282537657523 +425000 ekin = 3.33228159149848 | erot = 2.42686463918984 | epot = -19.041683888092 | etot = -13.2825376574037 +426000 ekin = 3.23556909606388 | erot = 2.52056283158619 | epot = -19.0386695849753 | etot = -13.2825376573252 +427000 ekin = 3.13354188401699 | erot = 2.61929302170861 | epot = -19.0353725630321 | etot = -13.2825376573065 +428000 ekin = 3.0292759344835 | erot = 2.72077464106008 | epot = -19.0325882328924 | etot = -13.2825376573488 +429000 ekin = 2.92565831326667 | erot = 2.82201873865485 | epot = -19.0302147093596 | etot = -13.2825376574381 +430000 ekin = 2.82528572275417 | erot = 2.91960138007576 | epot = -19.0274247603827 | etot = -13.2825376575528 +431000 ekin = 2.73041359107532 | erot = 3.01000711728769 | epot = -19.022958366036 | etot = -13.282537657673 +432000 ekin = 2.64293211741192 | erot = 3.08992822753868 | epot = -19.0153980027402 | etot = -13.2825376577896 +433000 ekin = 2.5643487123276 | erot = 3.15643021828492 | epot = -19.0033165885172 | etot = -13.2825376579047 +434000 ekin = 2.49577139885518 | erot = 3.20696626802576 | epot = -18.9852753249064 | etot = -13.2825376580255 +435000 ekin = 2.43791477049391 | erot = 3.23932321270836 | epot = -18.9597756413512 | etot = -13.2825376581489 +436000 ekin = 2.39117206292133 | erot = 3.25164920249376 | epot = -18.9253589236643 | etot = -13.2825376582492 +437000 ekin = 2.35579129858705 | erot = 3.242692409158 | epot = -18.8810213660213 | etot = -13.2825376582762 +438000 ekin = 2.33215137598627 | erot = 3.2122573583491 | epot = -18.826946392507 | etot = -13.2825376581716 +439000 ekin = 2.32106357051175 | erot = 3.16171527166972 | epot = -18.7653165000796 | etot = -13.2825376578981 +440000 ekin = 2.32396046468846 | erot = 3.09429994298005 | epot = -18.7007980651343 | etot = -13.2825376574658 +441000 ekin = 2.34282585391516 | erot = 3.01497153468249 | epot = -18.6403350455373 | etot = -13.2825376569397 +442000 ekin = 2.37979980925652 | erot = 2.92981680804517 | epot = -18.5921542737248 | etot = -13.2825376564231 +443000 ekin = 2.4365622855113 | erot = 2.84513622245133 | epot = -18.5642361639992 | etot = -13.2825376560366 +444000 ekin = 2.51342571777129 | erot = 2.76656039612237 | epot = -18.5625237697596 | etot = -13.2825376558659 +445000 ekin = 2.60880718707236 | erot = 2.6982799889581 | epot = -18.5896248319859 | etot = -13.2825376559555 +446000 ekin = 2.71906096767643 | erot = 2.64257205052642 | epot = -18.6441706744995 | etot = -13.2825376562967 +447000 ekin = 2.83874401672722 | erot = 2.59965346897689 | epot = -18.7209351425404 | etot = -13.2825376568363 +448000 ekin = 2.9612677241565 | erot = 2.56781480894371 | epot = -18.8116201905961 | etot = -13.2825376574959 +449000 ekin = 3.07973256248662 | erot = 2.54376856118776 | epot = -18.9060387818648 | etot = -13.2825376581905 +450000 ekin = 3.18773299393503 | erot = 2.52315582293758 | epot = -18.9934264757091 | etot = -13.2825376588364 +451000 ekin = 3.28001368752861 | erot = 2.50120181208454 | epot = -19.063753158962 | etot = -13.2825376593488 +452000 ekin = 3.35296274688896 | erot = 2.47353158346301 | epot = -19.1090319899968 | etot = -13.2825376596448 +453000 ekin = 3.40494017429419 | erot = 2.43707428126018 | epot = -19.1245521152182 | etot = -13.2825376596639 +454000 ekin = 3.4363755140164 | erot = 2.39082250837405 | epot = -19.1097356817938 | etot = -13.2825376594033 +455000 ekin = 3.44952760872581 | erot = 2.33613006950283 | epot = -19.068195337143 | etot = -13.2825376589143 +456000 ekin = 3.44799144671178 | erot = 2.27640153123202 | epot = -19.0069306362517 | etot = -13.2825376583079 +457000 ekin = 3.43601809740561 | erot = 2.21623652991106 | epot = -18.9347922850174 | etot = -13.2825376577007 +458000 ekin = 3.41788845141646 | erot = 2.16036216289489 | epot = -18.8607882714966 | etot = -13.2825376571853 +459000 ekin = 3.3974915193921 | erot = 2.1126853259723 | epot = -18.7927145021792 | etot = -13.2825376568148 +460000 ekin = 3.37812232252278 | erot = 2.07567909161665 | epot = -18.7363390707418 | etot = -13.2825376566024 +461000 ekin = 3.36231617612483 | erot = 2.05042996966781 | epot = -18.6952838023611 | etot = -13.2825376565685 +462000 ekin = 3.3516010060643 | erot = 2.03669678982629 | epot = -18.6708354525495 | etot = -13.2825376566589 +463000 ekin = 3.34749626496556 | erot = 2.03201016323594 | epot = -18.6620440849604 | etot = -13.2825376567589 +464000 ekin = 3.35152548101934 | erot = 2.0337250814521 | epot = -18.6677882192943 | etot = -13.2825376568228 +465000 ekin = 3.36505604034505 | erot = 2.03980035193901 | epot = -18.6873940492497 | etot = -13.2825376569656 +466000 ekin = 3.38750814155039 | erot = 2.04917645650973 | epot = -18.719222255183 | etot = -13.2825376571229 +467000 ekin = 3.4178184653666 | erot = 2.06078922447546 | epot = -18.7611453471486 | etot = -13.2825376573065 +468000 ekin = 3.45442517049901 | erot = 2.07383123666845 | epot = -18.8107940646916 | etot = -13.2825376575242 +469000 ekin = 3.49517146555562 | erot = 2.08763407955549 | epot = -18.865343202886 | etot = -13.2825376577749 +470000 ekin = 3.5375430439129 | erot = 2.10145518357207 | epot = -18.9215358855281 | etot = -13.2825376580432 +471000 ekin = 3.578984874629 | erot = 2.11439735083904 | epot = -18.9759198837616 | etot = -13.2825376582935 +472000 ekin = 3.61725786632456 | erot = 2.12555669055365 | epot = -19.0253522153517 | etot = -13.2825376584735 +473000 ekin = 3.65079380576158 | erot = 2.13440730770354 | epot = -19.067738771992 | etot = -13.2825376585269 +474000 ekin = 3.67897471803071 | erot = 2.14127953357501 | epot = -19.1027919100301 | etot = -13.2825376584244 +475000 ekin = 3.70221628145261 | erot = 2.14765507905023 | epot = -19.1324090186923 | etot = -13.2825376581894 +476000 ekin = 3.72174790903032 | erot = 2.15602304575789 | epot = -19.1603086126886 | etot = -13.2825376579004 +477000 ekin = 3.73912018616774 | erot = 2.16928365663934 | epot = -19.1909415004594 | etot = -13.2825376576523 +478000 ekin = 3.7556510063889 | erot = 2.18999309719236 | epot = -19.2281817610876 | etot = -13.2825376575064 +479000 ekin = 3.77207488928898 | erot = 2.21984602916671 | epot = -19.2744585759238 | etot = -13.2825376574681 +480000 ekin = 3.78851866246641 | erot = 2.25959918548264 | epot = -19.33065550545 | etot = -13.2825376575009 +481000 ekin = 3.80616995061892 | erot = 2.30984659763992 | epot = -19.3985542055291 | etot = -13.2825376572702 +482000 ekin = 3.82906961959312 | erot = 2.37155747933105 | epot = -19.4831647566187 | etot = -13.2825376576945 +483000 ekin = 3.85390461343509 | erot = 2.44250735312729 | epot = -19.5789496246803 | etot = -13.2825376581179 +484000 ekin = 3.87679301499903 | erot = 2.51997841363885 | epot = -19.6793090871881 | etot = -13.2825376585502 +485000 ekin = 3.8941855852142 | erot = 2.60083126184978 | epot = -19.7775545060489 | etot = -13.2825376589849 +486000 ekin = 3.9031377534013 | erot = 2.6813903200239 | epot = -19.8670657328057 | etot = -13.2825376593805 +487000 ekin = 3.90177537850899 | erot = 2.75761792311516 | epot = -19.9419309612876 | etot = -13.2825376596634 +488000 ekin = 3.88986213162243 | erot = 2.82561628023474 | epot = -19.9980160716132 | etot = -13.282537659756 +489000 ekin = 3.86922231453849 | erot = 2.88229752819206 | epot = -20.0340575023505 | etot = -13.2825376596199 +490000 ekin = 3.84371636435388 | erot = 2.92590481083659 | epot = -20.0521588344839 | etot = -13.2825376592934 +491000 ekin = 3.8185829048698 | erot = 2.95607206100703 | epot = -20.0571926247696 | etot = -13.2825376588928 +492000 ekin = 3.79923632244268 | erot = 2.97333279544265 | epot = -20.0551067764526 | etot = -13.2825376585672 +493000 ekin = 3.78992062784017 | erot = 2.97831679174203 | epot = -20.0507750780101 | etot = -13.2825376584279 +494000 ekin = 3.7922931345625 | erot = 2.97052771091745 | epot = -20.0453585079511 | etot = -13.2825376624711 +495000 ekin = 3.79451442394532 | erot = 2.9341072450869 | epot = -20.0111593284224 | etot = -13.2825376593901 +496000 ekin = 3.8106248823664 | erot = 2.88141942472008 | epot = -19.9745819636276 | etot = -13.2825376565411 +497000 ekin = 3.85788186105348 | erot = 2.83372744077321 | epot = -19.9741469603241 | etot = -13.2825376584974 +498000 ekin = 3.9188457938421 | erot = 2.78115548050691 | epot = -19.9825389377102 | etot = -13.2825376633612 +499000 ekin = 3.96315793686508 | erot = 2.7024680648114 | epot = -19.9481636596344 | etot = -13.2825376579579 +500000 ekin = 4.0027205762755 | erot = 2.61046054601125 | epot = -19.8957187797513 | etot = -13.2825376574646 +501000 ekin = 4.04216054275046 | erot = 2.51312796103934 | epot = -19.8378261606956 | etot = -13.2825376569058 +502000 ekin = 4.08330148514098 | erot = 2.4163270430933 | epot = -19.7821661846463 | etot = -13.282537656412 +503000 ekin = 4.12765179374065 | erot = 2.32533692997657 | epot = -19.7355263797907 | etot = -13.2825376560735 +504000 ekin = 4.17571661390275 | erot = 2.24418432885896 | epot = -19.7024385986861 | etot = -13.2825376559244 +505000 ekin = 4.22673456414904 | erot = 2.17536462286828 | epot = -19.6846368429618 | etot = -13.2825376559445 +506000 ekin = 4.27886046445946 | erot = 2.11995169727426 | epot = -19.6813498177143 | etot = -13.2825376559806 +507000 ekin = 4.32989839509928 | erot = 2.07798999628154 | epot = -19.69042604762 | etot = -13.2825376562392 +508000 ekin = 4.37683697458704 | erot = 2.04846223351658 | epot = -19.7078368645412 | etot = -13.2825376564376 +509000 ekin = 4.41701088936698 | erot = 2.03040461252071 | epot = -19.7299531584268 | etot = -13.2825376565391 +510000 ekin = 4.44869291188054 | erot = 2.0233924534507 | epot = -19.7546230218677 | etot = -13.2825376565364 +511000 ekin = 4.47114700663339 | erot = 2.02761863549144 | epot = -19.7813032985736 | etot = -13.2825376564488 +512000 ekin = 4.4844887018835 | erot = 2.0437568785043 | epot = -19.8107832368059 | etot = -13.2825376564181 +513000 ekin = 4.48914630706749 | erot = 2.07205454687191 | epot = -19.843738510293 | etot = -13.2825376563536 +514000 ekin = 4.48557666179243 | erot = 2.11236294794722 | epot = -19.8804772660566 | etot = -13.282537656317 +515000 ekin = 4.47432723706423 | erot = 2.1643658113937 | epot = -19.9212307047863 | etot = -13.2825376563284 +516000 ekin = 4.45582679664873 | erot = 2.22719069336347 | epot = -19.9655551464075 | etot = -13.2825376563953 +517000 ekin = 4.43030463229401 | erot = 2.29935278529871 | epot = -20.0121950741066 | etot = -13.2825376565139 +518000 ekin = 4.39778184135702 | erot = 2.37880116113426 | epot = -20.0591206591638 | etot = -13.2825376566725 +519000 ekin = 4.35811170485674 | erot = 2.46303435402364 | epot = -20.1036837157379 | etot = -13.2825376568575 +520000 ekin = 4.31103971552179 | erot = 2.54924277018193 | epot = -20.14282014276 | etot = -13.2825376570563 +521000 ekin = 4.25625922128732 | erot = 2.63444730369841 | epot = -20.1732441822451 | etot = -13.2825376572594 +522000 ekin = 4.19345339504562 | erot = 2.71562973710461 | epot = -20.1916207896065 | etot = -13.2825376574562 +523000 ekin = 4.12233106590031 | erot = 2.78987661785175 | epot = -20.1947453413846 | etot = -13.2825376576325 +524000 ekin = 4.04267462479128 | erot = 2.85456825313573 | epot = -20.1797805356948 | etot = -13.2825376577678 +525000 ekin = 3.95441508754014 | erot = 2.9076289252841 | epot = -20.14458167066 | etot = -13.2825376578358 +526000 ekin = 3.85773415549987 | erot = 2.94781757722392 | epot = -20.0880893905345 | etot = -13.2825376578107 +527000 ekin = 3.75317337789272 | erot = 2.97499774804953 | epot = -20.0107087836172 | etot = -13.282537657675 +528000 ekin = 3.64171566472863 | erot = 2.99029287547963 | epot = -19.9145462004646 | etot = -13.2825376602563 +529000 ekin = 3.52133457981484 | erot = 2.97329981123796 | epot = -19.777172048072 | etot = -13.2825376570192 +530000 ekin = 3.40524483354409 | erot = 2.93138498576302 | epot = -19.619167471763 | etot = -13.2825376524559 +531000 ekin = 3.31329586023445 | erot = 2.90771179337181 | epot = -19.5035453066036 | etot = -13.2825376529973 +532000 ekin = 3.23028138422137 | erot = 2.91095227687559 | epot = -19.4237713182328 | etot = -13.2825376571358 +533000 ekin = 3.12254472504549 | erot = 2.92159652025206 | epot = -19.3266789030856 | etot = -13.282537657788 +534000 ekin = 3.01044793876856 | erot = 2.93913625615421 | epot = -19.2321218524818 | etot = -13.282537657559 +535000 ekin = 2.90665974197478 | erot = 2.96765394780088 | epot = -19.1568513472188 | etot = -13.2825376574432 +536000 ekin = 2.81267447142782 | erot = 3.00750648803519 | epot = -19.1027186169117 | etot = -13.2825376574487 +537000 ekin = 2.72954271623794 | erot = 3.05761918513524 | epot = -19.0696995589458 | etot = -13.2825376575726 +538000 ekin = 2.65787075122818 | erot = 3.11553336281627 | epot = -19.0559417718444 | etot = -13.2825376577999 +539000 ekin = 2.59787048049233 | erot = 3.17759265898484 | epot = -19.0580007975803 | etot = -13.2825376581031 +540000 ekin = 2.54945648890107 | erot = 3.23927692413161 | epot = -19.0712710714752 | etot = -13.2825376584425 +541000 ekin = 2.512378643395 | erot = 3.29568121876202 | epot = -19.0905975209266 | etot = -13.2825376587696 +542000 ekin = 2.48636877597141 | erot = 3.34210880592089 | epot = -19.1110152409261 | etot = -13.2825376590338 +543000 ekin = 2.4712699055648 | erot = 3.3747065125272 | epot = -19.1285140772836 | etot = -13.2825376591916 +544000 ekin = 2.46711428276816 | erot = 3.3910375894335 | epot = -19.1406895314189 | etot = -13.2825376592173 +545000 ekin = 2.4741173500058 | erot = 3.39046709618852 | epot = -19.1471221053056 | etot = -13.2825376591113 +546000 ekin = 2.49256786330789 | erot = 3.37425739408745 | epot = -19.1493629162983 | etot = -13.282537658903 +547000 ekin = 2.52261985355472 | erot = 3.34533431811562 | epot = -19.1504918303153 | etot = -13.282537658645 +548000 ekin = 2.5640229402261 | erot = 3.30777050325775 | epot = -19.1543311018841 | etot = -13.2825376584002 +549000 ekin = 2.61585467172264 | erot = 3.26610888708834 | epot = -19.1645012170377 | etot = -13.2825376582267 +550000 ekin = 2.67632806501996 | erot = 3.22468583528343 | epot = -19.1835515584667 | etot = -13.2825376581633 +551000 ekin = 2.74273542047637 | erot = 3.18709627675594 | epot = -19.2123693554546 | etot = -13.2825376582223 +552000 ekin = 2.81155537633479 | erot = 3.155885283811 | epot = -19.2499783185357 | etot = -13.2825376583899 +553000 ekin = 2.87870715456128 | erot = 3.13247774360817 | epot = -19.2937225568035 | etot = -13.2825376586341 +554000 ekin = 2.93989960588701 | erot = 3.11729757853042 | epot = -19.3397348433313 | etot = -13.2825376589139 +555000 ekin = 2.99100571713598 | erot = 3.10999728881064 | epot = -19.3835406651366 | etot = -13.2825376591899 +556000 ekin = 3.02839929468956 | erot = 3.10971957917588 | epot = -19.4206565332962 | etot = -13.2825376594307 +557000 ekin = 3.04921300214246 | erot = 3.11533545055142 | epot = -19.4470861123087 | etot = -13.2825376596148 +558000 ekin = 3.05150347330348 | erot = 3.12563190762297 | epot = -19.4596730406569 | etot = -13.2825376597304 +559000 ekin = 3.03432873631885 | erot = 3.13944482423083 | epot = -19.456311220323 | etot = -13.2825376597733 +560000 ekin = 2.9977526924766 | erot = 3.15574356337998 | epot = -19.4360339156024 | etot = -13.2825376597459 +561000 ekin = 2.9427917179436 | erot = 3.17367577833455 | epot = -19.3990051559327 | etot = -13.2825376596546 +562000 ekin = 2.87131567491266 | erot = 3.19257954673888 | epot = -19.3464328811612 | etot = -13.2825376595096 +563000 ekin = 2.78591370477051 | erot = 3.2119692901947 | epot = -19.2804206542887 | etot = -13.2825376593235 +564000 ekin = 2.6897353367659 | erot = 3.23150302487196 | epot = -19.2037760207478 | etot = -13.28253765911 +565000 ekin = 2.58631900803989 | erot = 3.25094003294576 | epot = -19.1197966998677 | etot = -13.282537658882 +566000 ekin = 2.47942134877151 | erot = 3.27009788587128 | epot = -19.0320568932949 | etot = -13.2825376586521 +567000 ekin = 2.37285930824791 | erot = 3.28881390752303 | epot = -18.9442108742005 | etot = -13.2825376584296 +568000 ekin = 2.2703747720392 | erot = 3.30691420257032 | epot = -18.8598266328315 | etot = -13.282537658222 +569000 ekin = 2.17552646994053 | erot = 3.32418852070003 | epot = -18.7822526486758 | etot = -13.2825376580353 +570000 ekin = 2.09160717358308 | erot = 3.34036686780938 | epot = -18.7145116992668 | etot = -13.2825376578743 +571000 ekin = 2.02157831416758 | erot = 3.35509336873546 | epot = -18.659209340647 | etot = -13.282537657744 +572000 ekin = 1.96800973251089 | erot = 3.36789498998737 | epot = -18.6184423801492 | etot = -13.2825376576509 +573000 ekin = 1.93301131087701 | erot = 3.37814685793009 | epot = -18.5936958264095 | etot = -13.2825376576024 +574000 ekin = 1.91814454492506 | erot = 3.38504063674726 | epot = -18.5857228392799 | etot = -13.2825376576076 +575000 ekin = 1.92430832574408 | erot = 3.38756624559013 | epot = -18.5944122290096 | etot = -13.2825376576754 +576000 ekin = 1.95160447468999 | erot = 3.38452119824164 | epot = -18.6186633307441 | etot = -13.2825376578125 +577000 ekin = 1.99920036892949 | erot = 3.37456184630709 | epot = -18.6562998732574 | etot = -13.2825376580208 +578000 ekin = 2.06522335781187 | erot = 3.35630974832182 | epot = -18.7040707644253 | etot = -13.2825376582916 +579000 ekin = 2.14673519283674 | erot = 3.32851940880933 | epot = -18.7577922602508 | etot = -13.2825376586048 +580000 ekin = 2.23983758246226 | erot = 3.29029959752555 | epot = -18.8126748389145 | etot = -13.2825376589267 +581000 ekin = 2.33993889926474 | erot = 3.2413588197994 | epot = -18.8638353782784 | etot = -13.2825376592143 +582000 ekin = 2.44216781902051 | erot = 3.18222403798945 | epot = -18.9069295164348 | etot = -13.2825376594248 +583000 ekin = 2.54186285338444 | erot = 3.11436905975195 | epot = -18.938769572664 | etot = -13.2825376595277 +584000 ekin = 2.63514321918155 | erot = 3.04016994421133 | epot = -18.9578508227089 | etot = -13.282537659316 +585000 ekin = 2.72038124549456 | erot = 2.96231486727155 | epot = -18.9652337720477 | etot = -13.2825376592816 +586000 ekin = 2.79529742079441 | erot = 2.88397447344912 | epot = -18.9618095534158 | etot = -13.2825376591723 +587000 ekin = 2.85803030913321 | erot = 2.80849541230731 | epot = -18.9490633804616 | etot = -13.2825376590211 +588000 ekin = 2.90761924156872 | erot = 2.73897208360503 | epot = -18.9291289840339 | etot = -13.2825376588602 +589000 ekin = 2.94382190770487 | erot = 2.67796026301525 | epot = -18.9043198294349 | etot = -13.2825376587148 +590000 ekin = 2.96693832518588 | erot = 2.62724420195739 | epot = -18.8767201857421 | etot = -13.2825376585988 +591000 ekin = 2.97766737843971 | erot = 2.58778349306991 | epot = -18.8479885300284 | etot = -13.2825376585188 +592000 ekin = 2.97699718658878 | erot = 2.55971358410891 | epot = -18.8192484291735 | etot = -13.2825376584758 +593000 ekin = 2.96611919165746 | erot = 2.54241252023367 | epot = -18.7910693703577 | etot = -13.2825376584665 +594000 ekin = 2.94635665291053 | erot = 2.53461934099529 | epot = -18.7635136523902 | etot = -13.2825376584844 +595000 ekin = 2.9190856971103 | erot = 2.53443482987529 | epot = -18.7360581856667 | etot = -13.2825376586811 +596000 ekin = 2.8853504738233 | erot = 2.53857982681691 | epot = -18.706467959401 | etot = -13.2825376587608 +597000 ekin = 2.84590859896362 | erot = 2.54482361730832 | epot = -18.6732698750819 | etot = -13.28253765881 +598000 ekin = 2.80153060630531 | erot = 2.55163242417959 | epot = -18.6357006893061 | etot = -13.2825376588212 +599000 ekin = 2.75300405719548 | erot = 2.55803363008721 | epot = -18.5935753460782 | etot = -13.2825376587955 +600000 ekin = 2.70110632481711 | erot = 2.56364667646595 | epot = -18.5472906600206 | etot = -13.2825376587375 +601000 ekin = 2.64657369871742 | erot = 2.56865533018097 | epot = -18.4977666875493 | etot = -13.2825376586509 +602000 ekin = 2.59009198472601 | erot = 2.57375726191876 | epot = -18.4463869051824 | etot = -13.2825376585376 +603000 ekin = 2.53231053373895 | erot = 2.58010020264817 | epot = -18.394948394788 | etot = -13.2825376584008 +604000 ekin = 2.47386381072251 | erot = 2.58919184014772 | epot = -18.3455933091172 | etot = -13.282537658247 +605000 ekin = 2.41538802270495 | erot = 2.60277705143637 | epot = -18.300702732226 | etot = -13.2825376580847 +606000 ekin = 2.35753010244784 | erot = 2.62269152367331 | epot = -18.2627592840455 | etot = -13.2825376579243 +607000 ekin = 2.30095094648108 | erot = 2.65066096469453 | epot = -18.2341495689615 | etot = -13.2825376577859 +608000 ekin = 2.24632550981926 | erot = 2.68812711797909 | epot = -18.2169902854641 | etot = -13.2825376576658 +609000 ekin = 2.19433984205684 | erot = 2.73619296831783 | epot = -18.2130704679521 | etot = -13.2825376575774 +610000 ekin = 2.14568734116616 | erot = 2.7954628779701 | epot = -18.2236878766643 | etot = -13.2825376575281 +611000 ekin = 2.10106577312396 | erot = 2.8659456974561 | epot = -18.2495491281024 | etot = -13.2825376575223 +612000 ekin = 2.06117569763992 | erot = 2.9469880537389 | epot = -18.2907014089413 | etot = -13.2825376575624 +613000 ekin = 2.02671979094169 | erot = 3.03724338411132 | epot = -18.3465008327016 | etot = -13.2825376576486 +614000 ekin = 1.99840061160405 | erot = 3.13468327208026 | epot = -18.415621541462 | etot = -13.2825376577777 +615000 ekin = 1.97691265350076 | erot = 3.23665756946818 | epot = -18.4961078809123 | etot = -13.2825376579434 +616000 ekin = 1.96292427456966 | erot = 3.34000833576273 | epot = -18.58547026847 | etot = -13.2825376581376 +617000 ekin = 1.95704706954419 | erot = 3.4412390414853 | epot = -18.680823769378 | etot = -13.2825376583485 +618000 ekin = 1.95979426061707 | erot = 3.53673433570056 | epot = -18.7790662548804 | etot = -13.2825376585628 +619000 ekin = 1.97153436735861 | erot = 3.62301686059867 | epot = -18.8770888867224 | etot = -13.2825376587651 +620000 ekin = 1.99244950083126 | erot = 3.69701656993236 | epot = -18.9720037297043 | etot = -13.2825376589407 +621000 ekin = 2.02250680811196 | erot = 3.75631711882421 | epot = -19.0613615860136 | etot = -13.2825376590775 +622000 ekin = 2.06144629220648 | erot = 3.7993379752723 | epot = -19.1433219266483 | etot = -13.2825376591695 +623000 ekin = 2.10878075940092 | erot = 3.82541513939284 | epot = -19.216733558012 | etot = -13.2825376592183 +624000 ekin = 2.16379839198576 | erot = 3.83475982186747 | epot = -19.2810958730871 | etot = -13.2825376592339 +625000 ekin = 2.22555932782583 | erot = 3.82830035125848 | epot = -19.3363973383166 | etot = -13.2825376592323 +626000 ekin = 2.29288544260848 | erot = 3.80744110347782 | epot = -19.3828642053181 | etot = -13.2825376592318 +627000 ekin = 2.36435394305829 | erot = 3.77379464741738 | epot = -19.4206862497219 | etot = -13.2825376592462 +628000 ekin = 2.43831432674405 | erot = 3.72895154257647 | epot = -19.4498035286011 | etot = -13.2825376592806 +629000 ekin = 2.5129489794456 | erot = 3.67434156158729 | epot = -19.4698282003614 | etot = -13.2825376593285 +630000 ekin = 2.58638771765141 | erot = 3.61121141784532 | epot = -19.4801367948702 | etot = -13.2825376593735 +631000 ekin = 2.65686759984465 | erot = 3.54070434322503 | epot = -19.4801096088593 | etot = -13.2825376657897 +632000 ekin = 2.72291190263409 | erot = 3.46399577717246 | epot = -19.4694453501734 | etot = -13.2825376703668 +633000 ekin = 2.78348672611247 | erot = 3.38241264800352 | epot = -19.4484370444086 | etot = -13.2825376702926 +634000 ekin = 2.83810143013786 | erot = 3.29749507668476 | epot = -19.4181341769904 | etot = -13.2825376701678 +635000 ekin = 2.88683118402529 | erot = 3.21096793801688 | epot = -19.3803367920453 | etot = -13.2825376700031 +636000 ekin = 2.93026618630813 | erot = 3.12465298496839 | epot = -19.3374568410897 | etot = -13.2825376698132 +637000 ekin = 2.96941056885858 | erot = 3.0403692465718 | epot = -19.2923174850405 | etot = -13.2825376696101 +638000 ekin = 3.00556169693335 | erot = 2.95987410217697 | epot = -19.2479734685112 | etot = -13.2825376694009 +639000 ekin = 3.04019340865286 | erot = 2.88486846877298 | epot = -19.2075995466134 | etot = -13.2825376691875 +640000 ekin = 3.07485121524287 | erot = 2.81704601028373 | epot = -19.1744348944991 | etot = -13.2825376689725 +641000 ekin = 3.11105408028794 | erot = 2.75813097963992 | epot = -19.1517227286916 | etot = -13.2825376687637 +642000 ekin = 3.15019312328036 | erot = 2.7098440548544 | epot = -19.1425748467125 | etot = -13.2825376685778 +643000 ekin = 3.19342381264373 | erot = 2.67376399477657 | epot = -19.149725475858 | etot = -13.2825376684377 +644000 ekin = 3.2415588207624 | erot = 2.65109893593325 | epot = -19.1751954250647 | etot = -13.282537668369 +645000 ekin = 3.29497575523204 | erot = 2.64241916696914 | epot = -19.2199325905945 | etot = -13.2825376683933 +646000 ekin = 3.35355393407658 | erot = 2.64741690321924 | epot = -19.2835085058203 | etot = -13.2825376685245 +647000 ekin = 3.41664956861565 | erot = 2.66474995394752 | epot = -19.3639371913281 | etot = -13.2825376687649 +648000 ekin = 3.4831141060628 | erot = 2.69200913896267 | epot = -19.4576609141298 | etot = -13.2825376691043 +649000 ekin = 3.55135925694529 | erot = 2.72583530732997 | epot = -19.5597322337925 | etot = -13.2825376695172 +650000 ekin = 3.61947301797377 | erot = 2.76220049491276 | epot = -19.6642111828496 | etot = -13.2825376699631 +651000 ekin = 3.68538880274457 | erot = 2.79684816347516 | epot = -19.764774636609 | etot = -13.2825376703893 +652000 ekin = 3.74709908730354 | erot = 2.82584894414238 | epot = -19.8554857021858 | etot = -13.2825376707399 +653000 ekin = 3.80288488877091 | erot = 2.84617490646358 | epot = -19.9315974662018 | etot = -13.2825376709673 +654000 ekin = 3.85151192347428 | erot = 2.85615319330961 | epot = -19.9902027878321 | etot = -13.2825376710482 +655000 ekin = 3.89233743675784 | erot = 2.85566240366418 | epot = -20.0305375114124 | etot = -13.2825376709904 +656000 ekin = 3.92529306042297 | erot = 2.84600373605249 | epot = -20.0538344673054 | etot = -13.2825376708299 +657000 ekin = 3.9507492437021 | erot = 2.82948452039627 | epot = -20.0627714347188 | etot = -13.2825376706204 +658000 ekin = 3.96930448522689 | erot = 2.80884105011381 | epot = -20.0606832057567 | etot = -13.282537670416 +659000 ekin = 3.98156254976232 | erot = 2.78666073057887 | epot = -20.0507609506005 | etot = -13.2825376702593 +660000 ekin = 3.98794995381879 | erot = 2.76493225942124 | epot = -20.0354198834157 | etot = -13.2825376701757 +661000 ekin = 3.98860416113611 | erot = 2.74479055428647 | epot = -20.0159323855936 | etot = -13.282537670171 +662000 ekin = 3.98333736211109 | erot = 2.72646306735502 | epot = -19.9923380997025 | etot = -13.2825376702364 +663000 ekin = 3.9716619686291 | erot = 2.70938404532074 | epot = -19.9635836843021 | etot = -13.2825376703522 +664000 ekin = 3.95286211458908 | erot = 2.69242500163181 | epot = -19.9278247867134 | etot = -13.2825376704925 +665000 ekin = 3.92609780975317 | erot = 2.67418491171735 | epot = -19.8828203921001 | etot = -13.2825376706295 +666000 ekin = 3.89053574202168 | erot = 2.65328635574181 | epot = -19.8263597684999 | etot = -13.2825376707365 +667000 ekin = 3.84550518468516 | erot = 2.62863029044506 | epot = -19.7566731459204 | etot = -13.2825376707901 +668000 ekin = 3.79067534879777 | erot = 2.59957256262197 | epot = -19.6727855821932 | etot = -13.2825376707734 +669000 ekin = 3.72624194861737 | erot = 2.56600183381133 | epot = -19.5747814531047 | etot = -13.282537670676 +670000 ekin = 3.65309967705475 | erot = 2.52832169427011 | epot = -19.4639590418208 | etot = -13.282537670496 +671000 ekin = 3.57296811018949 | erot = 2.48736383191286 | epot = -19.3428696123407 | etot = -13.2825376702383 +672000 ekin = 3.48843263531181 | erot = 2.44427271264344 | epot = -19.2152430178709 | etot = -13.2825376699157 +673000 ekin = 3.40286035229605 | erot = 2.40039617767075 | epot = -19.0857941995173 | etot = -13.2825376695505 +674000 ekin = 3.32015657280881 | erot = 2.35719425457316 | epot = -18.9598884965573 | etot = -13.2825376691753 +675000 ekin = 3.24436019808196 | erot = 2.31615841412129 | epot = -18.8430562810334 | etot = -13.2825376688302 +676000 ekin = 3.17913583606399 | erot = 2.27873161512438 | epot = -18.740405119743 | etot = -13.2825376685547 +677000 ekin = 3.12743284479367 | erot = 2.24616920610074 | epot = -18.6561397192095 | etot = -13.2825376683151 +678000 ekin = 3.09116321204123 | erot = 2.21938913067767 | epot = -18.5930900109928 | etot = -13.2825376682739 +679000 ekin = 3.06996492217903 | erot = 2.19955802308988 | epot = -18.5520606135526 | etot = -13.2825376682837 +680000 ekin = 3.06282540105824 | erot = 2.18767057709701 | epot = -18.5330336464769 | etot = -13.2825376683217 +681000 ekin = 3.06856941759266 | erot = 2.18446333304883 | epot = -18.5355704190133 | etot = -13.2825376683718 +682000 ekin = 3.08614503868821 | erot = 2.19031007375325 | epot = -18.5589927809047 | etot = -13.2825376684632 +683000 ekin = 3.11401676517912 | erot = 2.20483123961229 | epot = -18.6013856734681 | etot = -13.2825376686767 +684000 ekin = 3.1499497049718 | erot = 2.22703766523478 | epot = -18.6595250391781 | etot = -13.2825376689715 +685000 ekin = 3.1913881729591 | erot = 2.25525783713242 | epot = -18.7291836794166 | etot = -13.2825376693251 +686000 ekin = 3.2355359736388 | erot = 2.28721755220356 | epot = -18.8052911955454 | etot = -13.282537669703 +687000 ekin = 3.27958856790023 | erot = 2.32030038563959 | epot = -18.8824266236037 | etot = -13.2825376700639 +688000 ekin = 3.32103493725068 | erot = 2.35186996598866 | epot = -18.9554425735995 | etot = -13.2825376703601 +689000 ekin = 3.35799818039315 | erot = 2.37963585732459 | epot = -19.0201717082656 | etot = -13.2825376705479 +690000 ekin = 3.38953188177024 | erot = 2.40199807238457 | epot = -19.0740676247556 | etot = -13.2825376706008 +691000 ekin = 3.41577144695012 | erot = 2.41828305275593 | epot = -19.1165921702244 | etot = -13.2825376705183 +692000 ekin = 3.43789562336026 | erot = 2.42879295705483 | epot = -19.1492262507455 | etot = -13.2825376703304 +693000 ekin = 3.45784949823494 | erot = 2.43469159318125 | epot = -19.1750787614971 | etot = -13.2825376700809 +694000 ekin = 3.47795427967228 | erot = 2.43774070868771 | epot = -19.1982326581791 | etot = -13.2825376698191 +695000 ekin = 3.50053093039143 | erot = 2.43997131609287 | epot = -19.2230399160667 | etot = -13.2825376695824 +696000 ekin = 3.52761050730188 | erot = 2.44340337549972 | epot = -19.253551552192 | etot = -13.2825376693904 +697000 ekin = 3.56079077322806 | erot = 2.44986396554409 | epot = -19.2931924080192 | etot = -13.2825376692471 +698000 ekin = 3.60121696147359 | erot = 2.46089758486526 | epot = -19.3446522154888 | etot = -13.28253766915 +699000 ekin = 3.6496121327901 | erot = 2.47770733427071 | epot = -19.4098571361639 | etot = -13.2825376691031 +700000 ekin = 3.70626748084333 | erot = 2.50104915957359 | epot = -19.4898543095415 | etot = -13.2825376691246 +701000 ekin = 3.77093513695816 | erot = 2.53103621287959 | epot = -19.5845090190825 | etot = -13.2825376692448 +702000 ekin = 3.84262768940034 | erot = 2.56687733849262 | epot = -19.6920426973887 | etot = -13.2825376694958 +703000 ekin = 3.91940034762304 | erot = 2.60664110638312 | epot = -19.8085791238994 | etot = -13.2825376698933 +704000 ekin = 3.9982358547303 | erot = 2.64716826817973 | epot = -19.9279417933333 | etot = -13.2825376704233 +705000 ekin = 4.07514464413495 | erot = 2.68423896184971 | epot = -20.0419212770165 | etot = -13.2825376710318 +706000 ekin = 4.14554203036507 | erot = 2.71304391273882 | epot = -20.1411236147333 | etot = -13.2825376716295 +707000 ekin = 4.20487575193823 | erot = 2.7289253372954 | epot = -20.2163387613403 | etot = -13.2825376721067 +708000 ekin = 4.24938283126873 | erot = 2.72825870746495 | epot = -20.2601792110953 | etot = -13.2825376723616 +709000 ekin = 4.27678612885237 | erot = 2.70926619644947 | epot = -20.2685899976319 | etot = -13.2825376723301 +710000 ekin = 4.28673081641948 | erot = 2.67252621890016 | epot = -20.2417947073265 | etot = -13.2825376720069 +711000 ekin = 4.28082322623417 | erot = 2.6210105179504 | epot = -20.1843714156341 | etot = -13.2825376714495 +712000 ekin = 4.26225868779622 | erot = 2.55962600082617 | epot = -20.104422359382 | etot = -13.2825376707596 +713000 ekin = 4.23515498224752 | erot = 2.49440280552867 | epot = -20.0120954578281 | etot = -13.2825376700519 +714000 ekin = 4.20378550523481 | erot = 2.43156567582597 | epot = -19.9178888504867 | etot = -13.282537669426 +715000 ekin = 4.17190188735528 | erot = 2.37671476689976 | epot = -19.8311543232044 | etot = -13.2825376689494 +716000 ekin = 4.14226649350958 | erot = 2.33425236976786 | epot = -19.7590565319311 | etot = -13.2825376686537 +717000 ekin = 4.11642945246045 | erot = 2.30708700174596 | epot = -19.7060541227473 | etot = -13.2825376685409 +718000 ekin = 4.09471959167245 | erot = 2.29657561669689 | epot = -19.6738328769614 | etot = -13.282537668592 +719000 ekin = 4.07639008593528 | erot = 2.30263774998752 | epot = -19.6615655046985 | etot = -13.2825376687757 +720000 ekin = 4.05985922917437 | erot = 2.32397934764256 | epot = -19.666376245872 | etot = -13.2825376690551 +721000 ekin = 4.04299880694437 | erot = 2.35837721352838 | epot = -19.6839136898621 | etot = -13.2825376693893 +722000 ekin = 4.02343688316733 | erot = 2.40299878609526 | epot = -19.7089733390043 | etot = -13.2825376697417 +723000 ekin = 3.99884065344427 | erot = 2.45471133767174 | epot = -19.7360896611947 | etot = -13.2825376700787 +724000 ekin = 3.96717167902435 | erot = 2.51036796126059 | epot = -19.7600773106559 | etot = -13.282537670371 +725000 ekin = 3.92690441967245 | erot = 2.56705586836098 | epot = -19.7764979586269 | etot = -13.2825376705935 +726000 ekin = 3.87729637976355 | erot = 2.62227216901714 | epot = -19.7821062194414 | etot = -13.2825376706607 +727000 ekin = 3.8190968772367 | erot = 2.6738940465784 | epot = -19.7755285945079 | etot = -13.2825376706928 +728000 ekin = 3.75316507804633 | erot = 2.72096436119536 | epot = -19.7566671098349 | etot = -13.2825376705932 +729000 ekin = 3.68121241124607 | erot = 2.76353487071615 | epot = -19.7272849523289 | etot = -13.2825376703667 +730000 ekin = 3.60595083273131 | erot = 2.80255656445165 | epot = -19.6910450672214 | etot = -13.2825376700385 +731000 ekin = 3.53083585767324 | erot = 2.83972569859397 | epot = -19.653099225923 | etot = -13.2825376696558 +732000 ekin = 3.45966885133349 | erot = 2.87715368835778 | epot = -19.6193602089738 | etot = -13.2825376692825 +733000 ekin = 3.39612153666075 | erot = 2.91688280104916 | epot = -19.5955420066965 | etot = -13.2825376689866 +734000 ekin = 3.34327992468431 | erot = 2.96033658922183 | epot = -19.5861541827305 | etot = -13.2825376688244 +735000 ekin = 3.3033011289436 | erot = 3.00783596111042 | epot = -19.5936747588816 | etot = -13.2825376688276 +736000 ekin = 3.27724072963395 | erot = 3.05831043253752 | epot = -19.6180888311677 | etot = -13.2825376689963 +737000 ekin = 3.26506253896415 | erot = 3.10929392283416 | epot = -19.656894131098 | etot = -13.2825376692997 +738000 ekin = 3.26580566526871 | erot = 3.15723003734976 | epot = -19.7055733723001 | etot = -13.2825376696816 +739000 ekin = 3.27786090586245 | erot = 3.19803615726929 | epot = -19.7584347332053 | etot = -13.2825376700736 +740000 ekin = 3.29929519803613 | erot = 3.22780296867189 | epot = -19.8096358371181 | etot = -13.2825376704101 +741000 ekin = 3.3281598026641 | erot = 3.2434576850098 | epot = -19.8541551583189 | etot = -13.282537670645 +742000 ekin = 3.36272243969023 | erot = 3.24322419612484 | epot = -19.8884843065754 | etot = -13.2825376707603 +743000 ekin = 3.40154954265053 | erot = 3.22659635037975 | epot = -19.91068356386 | etot = -13.2825376708298 +744000 ekin = 3.44355690162401 | erot = 3.19405338784643 | epot = -19.9201479602064 | etot = -13.282537670736 +745000 ekin = 3.48810285817397 | erot = 3.14763432802534 | epot = -19.9182748567946 | etot = -13.2825376705953 +746000 ekin = 3.53467364484348 | erot = 3.09004249682931 | epot = -19.9072538121143 | etot = -13.2825376704415 +747000 ekin = 3.58273489719928 | erot = 3.02422947593768 | epot = -19.8895020434333 | etot = -13.2825376702963 +748000 ekin = 3.63163431992952 | erot = 2.95313859310771 | epot = -19.8673105832079 | etot = -13.2825376701706 +749000 ekin = 3.68055410773111 | erot = 2.87956450535935 | epot = -19.8426562831586 | etot = -13.2825376700682 +750000 ekin = 3.7285026487858 | erot = 2.80607481969708 | epot = -19.8171151384766 | etot = -13.2825376699938 +751000 ekin = 3.77431992736046 | erot = 2.73492674316789 | epot = -19.7917843404859 | etot = -13.2825376699576 +752000 ekin = 3.81667135032658 | erot = 2.66792933662307 | epot = -19.7671383569269 | etot = -13.2825376699773 +753000 ekin = 3.85401538818531 | erot = 2.6062395161429 | epot = -19.7427925744031 | etot = -13.2825376700749 +754000 ekin = 3.88455267934887 | erot = 2.5501327302614 | epot = -19.7172230798774 | etot = -13.2825376702671 +755000 ekin = 3.90620090059213 | erot = 2.49884999016135 | epot = -19.6875885613011 | etot = -13.2825376705476 +756000 ekin = 3.91710462659123 | erot = 2.4506960000184 | epot = -19.6503382971539 | etot = -13.2825376705443 +757000 ekin = 3.91725792025721 | erot = 2.40369183428835 | epot = -19.6034874252691 | etot = -13.2825376707236 +758000 ekin = 3.90622854864869 | erot = 2.35617894285865 | epot = -19.5449451622686 | etot = -13.2825376707613 +759000 ekin = 3.88450313649421 | erot = 2.307511853008 | epot = -19.47455266009 | etot = -13.2825376705877 +760000 ekin = 3.85399004377457 | erot = 2.25863561784068 | epot = -19.3951633318159 | etot = -13.2825376702006 +761000 ekin = 3.81799666982234 | erot = 2.2120898004713 | epot = -19.3126241399677 | etot = -13.2825376696741 +762000 ekin = 3.78022631318949 | erot = 2.17128933431168 | epot = -19.2340533167231 | etot = -13.2825376692219 +763000 ekin = 3.73661802519724 | erot = 2.13809664148039 | epot = -19.157252335609 | etot = -13.2825376689313 +764000 ekin = 3.68660767297181 | erot = 2.11458113784821 | epot = -19.0837264795458 | etot = -13.2825376687258 +765000 ekin = 3.63152213040114 | erot = 2.10258243850245 | epot = -19.016642237515 | etot = -13.2825376686114 +766000 ekin = 3.57217194872271 | erot = 2.10319364759271 | epot = -18.9579032648383 | etot = -13.2825376685229 +767000 ekin = 3.50915043230235 | erot = 2.11696161070464 | epot = -18.9086497115248 | etot = -13.2825376685178 +768000 ekin = 3.44287730029771 | erot = 2.14384189418764 | epot = -18.8692568629801 | etot = -13.2825376684947 +769000 ekin = 3.3740781166784 | erot = 2.18352203430037 | epot = -18.8401378194259 | etot = -13.2825376684472 +770000 ekin = 3.3040269110262 | erot = 2.2354469932855 | epot = -18.8220115726952 | etot = -13.2825376683835 +771000 ekin = 3.23454927903731 | erot = 2.29870117920211 | epot = -18.8157881266126 | etot = -13.2825376683732 +772000 ekin = 3.16778213081256 | erot = 2.37165603566442 | epot = -18.8219758348544 | etot = -13.2825376683774 +773000 ekin = 3.10585178824851 | erot = 2.45189360020004 | epot = -18.840283056865 | etot = -13.2825376684165 +774000 ekin = 3.05132445362518 | erot = 2.53742495789156 | epot = -18.8712870797731 | etot = -13.2825376682564 +775000 ekin = 3.00630147843012 | erot = 2.62609752200496 | epot = -18.9149366688542 | etot = -13.2825376684191 +776000 ekin = 2.97144443263784 | erot = 2.71477730985204 | epot = -18.9687594110596 | etot = -13.2825376685697 +777000 ekin = 2.94698171101505 | erot = 2.80100976982407 | epot = -19.0305291495095 | etot = -13.2825376686704 +778000 ekin = 2.93288277550281 | erot = 2.8833938872999 | epot = -19.0988143314864 | etot = -13.2825376686837 +779000 ekin = 2.9291073028875 | erot = 2.9618300279754 | epot = -19.1734749994569 | etot = -13.282537668594 +780000 ekin = 2.93579388567472 | erot = 3.03750518021137 | epot = -19.2558367343112 | etot = -13.2825376684251 +781000 ekin = 2.95325630949646 | erot = 3.11251463626943 | epot = -19.3483086140044 | etot = -13.2825376682385 +782000 ekin = 2.98176618547441 | erot = 3.189171361001 | epot = -19.4534752145867 | etot = -13.2825376681113 +783000 ekin = 3.02122758219725 | erot = 3.26921648812991 | epot = -19.5729817384327 | etot = -13.2825376681056 +784000 ekin = 3.07089714794778 | erot = 3.35319620066463 | epot = -19.7066310168605 | etot = -13.2825376682481 +785000 ekin = 3.12925653033684 | erot = 3.44018487512351 | epot = -19.8519790739888 | etot = -13.2825376685285 +786000 ekin = 3.19405797125228 | erot = 3.52788200321648 | epot = -20.0044776433779 | etot = -13.2825376689092 +787000 ekin = 3.26249776188156 | erot = 3.61297785906092 | epot = -20.1580132902857 | etot = -13.2825376693433 +788000 ekin = 3.33144967160353 | erot = 3.69161943951225 | epot = -20.305606780904 | etot = -13.2825376697883 +789000 ekin = 3.39770556173349 | erot = 3.75982531205833 | epot = -20.4400685440038 | etot = -13.282537670212 +790000 ekin = 3.45820395551511 | erot = 3.81377941395818 | epot = -20.5545210400615 | etot = -13.2825376705882 +791000 ekin = 3.51015148125463 | erot = 3.85000835167799 | epot = -20.6426975044847 | etot = -13.2825376715521 +792000 ekin = 3.5477656494443 | erot = 3.86447708281342 | epot = -20.6947804042054 | etot = -13.2825376719477 +793000 ekin = 3.56673386235719 | erot = 3.85375177259752 | epot = -20.7030233071327 | etot = -13.282537672178 +794000 ekin = 3.56535433496591 | erot = 3.81599585289175 | epot = -20.6638878600545 | etot = -13.2825376721968 +795000 ekin = 3.54336423774681 | erot = 3.75111846556983 | epot = -20.5770203753028 | etot = -13.2825376719862 +796000 ekin = 3.50191265633486 | erot = 3.66102926483526 | epot = -20.445479592736 | etot = -13.2825376715658 +797000 ekin = 3.44331621142581 | erot = 3.54957138817431 | epot = -20.275425270589 | etot = -13.2825376709889 +798000 ekin = 3.37066053440221 | erot = 3.42213246909072 | epot = -20.0753306738195 | etot = -13.2825376703266 +799000 ekin = 3.28735656784917 | erot = 3.28504268658437 | epot = -19.8549369240833 | etot = -13.2825376696498 +800000 ekin = 3.1967614101609 | erot = 3.14491706728329 | epot = -19.6242161464581 | etot = -13.2825376690139 +801000 ekin = 3.10193388348241 | erot = 3.008077953099 | epot = -19.3925495050348 | etot = -13.2825376684534 +802000 ekin = 3.00553736756426 | erot = 2.88012979876869 | epot = -19.1682048343169 | etot = -13.2825376679839 +803000 ekin = 2.90985246625746 | erot = 2.76569078054883 | epot = -18.9580809144165 | etot = -13.2825376676103 +804000 ekin = 2.81683808714811 | erot = 2.66824302177604 | epot = -18.767618776258 | etot = -13.2825376673338 +805000 ekin = 2.72818412045662 | erot = 2.59005510940243 | epot = -18.6007768970147 | etot = -13.2825376671557 +806000 ekin = 2.64532439255801 | erot = 2.53214862202529 | epot = -18.460010681661 | etot = -13.2825376670777 +807000 ekin = 2.56941186666917 | erot = 2.49430692056124 | epot = -18.3462564543289 | etot = -13.2825376670985 +808000 ekin = 2.50128142889036 | erot = 2.4751494073639 | epot = -18.2589685034643 | etot = -13.2825376672101 +809000 ekin = 2.44144236795443 | erot = 2.47230913362086 | epot = -18.1962891689445 | etot = -13.2825376673692 +810000 ekin = 2.39012708340952 | erot = 2.48271406544018 | epot = -18.1553788164563 | etot = -13.2825376676066 +811000 ekin = 2.34728664736234 | erot = 2.50269653307823 | epot = -18.1325208483013 | etot = -13.2825376678607 +812000 ekin = 2.31275384401392 | erot = 2.5284613206776 | epot = -18.1237528327934 | etot = -13.2825376681019 +813000 ekin = 2.28637472346062 | erot = 2.55641958964873 | epot = -18.1253319814181 | etot = -13.2825376683087 +814000 ekin = 2.2680963430183 | erot = 2.58342175986192 | epot = -18.1340557713507 | etot = -13.2825376684705 +815000 ekin = 2.25799398108187 | erot = 2.60689379310711 | epot = -18.147425442776 | etot = -13.282537668587 +816000 ekin = 2.25623692236378 | erot = 2.6248911786293 | epot = -18.1636657696559 | etot = -13.2825376686629 +817000 ekin = 2.26301448164562 | erot = 2.63611346242108 | epot = -18.1816656127696 | etot = -13.2825376687029 +818000 ekin = 2.27845464056916 | erot = 2.63992517489727 | epot = -18.200917484174 | etot = -13.2825376687075 +819000 ekin = 2.30255118254824 | erot = 2.63638076675709 | epot = -18.2214696180403 | etot = -13.2825376687349 +820000 ekin = 2.33498671690288 | erot = 2.62599567774902 | epot = -18.2435200633427 | etot = -13.2825376686908 +821000 ekin = 2.37528893737676 | erot = 2.61008048021327 | epot = -18.2679070861996 | etot = -13.2825376686096 +822000 ekin = 2.42285081016476 | erot = 2.59073415648932 | epot = -18.2961226351515 | etot = -13.2825376684974 +823000 ekin = 2.47691845695884 | erot = 2.57068820920496 | epot = -18.330144334532 | etot = -13.2825376683682 +824000 ekin = 2.53658809763949 | erot = 2.55309938377513 | epot = -18.3722251496539 | etot = -13.2825376682393 +825000 ekin = 2.60079770131234 | erot = 2.54128433496743 | epot = -18.4246197044077 | etot = -13.2825376681279 +826000 ekin = 2.6683297319833 | erot = 2.53844971722971 | epot = -18.4893171172594 | etot = -13.2825376680464 +827000 ekin = 2.73783541426496 | erot = 2.54745860097927 | epot = -18.5678316832478 | etot = -13.2825376680036 +828000 ekin = 2.8078735374226 | erot = 2.570638372336 | epot = -18.6610495777666 | etot = -13.282537668008 +829000 ekin = 2.87694004142142 | erot = 2.6095991500053 | epot = -18.7690768595013 | etot = -13.2825376680745 +830000 ekin = 2.94346318720465 | erot = 2.66502277159192 | epot = -18.8910236270209 | etot = -13.2825376682243 +831000 ekin = 3.00576095292962 | erot = 2.73641402738311 | epot = -19.0247126487928 | etot = -13.28253766848 +832000 ekin = 3.0619900354022 | erot = 2.82186650180673 | epot = -19.1663942060617 | etot = -13.2825376688528 +833000 ekin = 3.11014899562178 | erot = 2.9179503249138 | epot = -19.3106369898642 | etot = -13.2825376693286 +834000 ekin = 3.14820449359153 | erot = 3.01984474732083 | epot = -19.4505869107716 | etot = -13.2825376698592 +835000 ekin = 3.17437957900616 | erot = 3.12179257976731 | epot = -19.5787098291384 | etot = -13.2825376703649 +836000 ekin = 3.18757195243303 | erot = 3.217846898268 | epot = -19.687956521455 | etot = -13.282537670754 +837000 ekin = 3.18777327474339 | erot = 3.30274497121124 | epot = -19.7730559169123 | etot = -13.2825376709577 +838000 ekin = 3.17628521735201 | erot = 3.37264530222933 | epot = -19.8314681905428 | etot = -13.2825376709614 +839000 ekin = 3.15554655753232 | erot = 3.42547713952516 | epot = -19.8635613678745 | etot = -13.282537670817 +840000 ekin = 3.12853906989481 | erot = 3.46080086771501 | epot = -19.8718776082294 | etot = -13.2825376706196 +841000 ekin = 3.09797460324027 | erot = 3.47929817818113 | epot = -19.8598104518813 | etot = -13.2825376704599 +842000 ekin = 3.06563312579573 | erot = 3.48217550735097 | epot = -19.8303463035245 | etot = -13.2825376703778 +843000 ekin = 3.0321807849032 | erot = 3.47078119390777 | epot = -19.7854996491548 | etot = -13.2825376703438 +844000 ekin = 2.99754824930587 | erot = 3.44659665119674 | epot = -19.7266825707828 | etot = -13.2825376702802 +845000 ekin = 2.96164676060849 | erot = 3.41154768663129 | epot = -19.6557321173456 | etot = -13.2825376701058 +846000 ekin = 2.92503739739917 | erot = 3.3684099877387 | epot = -19.5759850549147 | etot = -13.2825376697769 +847000 ekin = 2.88924342097115 | erot = 3.32104931094625 | epot = -19.4928304012178 | etot = -13.2825376693004 +848000 ekin = 2.85664997217234 | erot = 3.2743258340256 | epot = -19.413513474944 | etot = -13.282537668746 +849000 ekin = 2.83005143134554 | erot = 3.23330176450845 | epot = -19.3458908642286 | etot = -13.2825376683746 +850000 ekin = 2.81205597381057 | erot = 3.20226229425748 | epot = -19.2968559356605 | etot = -13.2825376675925 +851000 ekin = 2.80444558746427 | erot = 3.18500981062148 | epot = -19.2719930659083 | etot = -13.2825376678225 +852000 ekin = 2.80546277463363 | erot = 3.18034603825546 | epot = -19.2683464810916 | etot = -13.2825376682025 +853000 ekin = 2.81244121485968 | erot = 3.18510929963401 | epot = -19.280088183197 | etot = -13.2825376687033 +854000 ekin = 2.82227167904044 | erot = 3.19468161889413 | epot = -19.2994909671748 | etot = -13.2825376692403 +855000 ekin = 2.83221172623428 | erot = 3.20377851190415 | epot = -19.3185279077744 | etot = -13.282537669636 +856000 ekin = 2.84030053008536 | erot = 3.20718605728263 | epot = -19.3300242573987 | etot = -13.2825376700307 +857000 ekin = 2.84404786964225 | erot = 3.20080956078108 | epot = -19.3273951006455 | etot = -13.2825376702222 +858000 ekin = 2.84179014642712 | erot = 3.18249842088716 | epot = -19.3068262375353 | etot = -13.282537670221 +859000 ekin = 2.8327614996683 | erot = 3.15199731413447 | epot = -19.2672964838756 | etot = -13.2825376700728 +860000 ekin = 2.8170072354239 | erot = 3.110467808288 | epot = -19.2100127135406 | etot = -13.2825376698287 +861000 ekin = 2.79529073711156 | erot = 3.0598903948263 | epot = -19.1377188014641 | etot = -13.2825376695262 +862000 ekin = 2.76903178124154 | erot = 3.00259641979431 | epot = -19.0541658702196 | etot = -13.2825376691838 +863000 ekin = 2.740260190387 | erot = 2.94102587736042 | epot = -18.9638237365556 | etot = -13.2825376688082 +864000 ekin = 2.71154390225988 | erot = 2.8776699566398 | epot = -18.8717515273048 | etot = -13.2825376684052 +865000 ekin = 2.68585679377337 | erot = 2.81509451396977 | epot = -18.7834889757305 | etot = -13.2825376679873 +866000 ekin = 2.66591731935461 | erot = 2.75755671057519 | epot = -18.7060116974828 | etot = -13.282537667553 +867000 ekin = 2.65369684330944 | erot = 2.70836237988842 | epot = -18.6445968906315 | etot = -13.2825376674336 +868000 ekin = 2.65132555303167 | erot = 2.66699243377126 | epot = -18.6008556541432 | etot = -13.2825376673403 +869000 ekin = 2.6604185838541 | erot = 2.63308802762149 | epot = -18.5760442787973 | etot = -13.2825376673217 +870000 ekin = 2.68169704365066 | erot = 2.60613905014281 | epot = -18.5703737612197 | etot = -13.2825376674262 +871000 ekin = 2.71467538115452 | erot = 2.58511614862431 | epot = -18.5823291974616 | etot = -13.2825376676827 +872000 ekin = 2.75720487539373 | erot = 2.56766485202981 | epot = -18.6074073957583 | etot = -13.2825376683347 +873000 ekin = 2.80308619821104 | erot = 2.54585820173567 | epot = -18.6314820689143 | etot = -13.2825376689676 +874000 ekin = 2.84699852609265 | erot = 2.51460161594248 | epot = -18.6441378114824 | etot = -13.2825376694472 +875000 ekin = 2.88482415059394 | erot = 2.47158418780442 | epot = -18.638946008002 | etot = -13.2825376696036 +876000 ekin = 2.91408523337446 | erot = 2.4177177291072 | epot = -18.6143406317896 | etot = -13.2825376693079 +877000 ekin = 2.93423099086519 | erot = 2.35825815690521 | epot = -18.5750268164492 | etot = -13.2825376686788 +878000 ekin = 2.94753405629445 | erot = 2.3008664537491 | epot = -18.5309381778413 | etot = -13.2825376677977 +879000 ekin = 2.95817730737743 | erot = 2.25490663307461 | epot = -18.4956216073104 | etot = -13.2825376668584 +880000 ekin = 2.97089825197214 | erot = 2.22983196328469 | epot = -18.4832678815182 | etot = -13.2825376662614 +881000 ekin = 2.98893595230079 | erot = 2.2333347502388 | epot = -18.5048083683019 | etot = -13.2825376657623 +882000 ekin = 3.01519221964841 | erot = 2.27015029166098 | epot = -18.5678801769104 | etot = -13.282537665601 +883000 ekin = 3.05097747089527 | erot = 2.3416684229089 | epot = -18.6751835596161 | etot = -13.2825376658119 +884000 ekin = 3.09435682547256 | erot = 2.4464864171362 | epot = -18.8233809089785 | etot = -13.2825376663698 +885000 ekin = 3.14183207196681 | erot = 2.57965576027657 | epot = -19.0040254994135 | etot = -13.2825376671702 +886000 ekin = 3.1891482279053 | erot = 2.73331108132125 | epot = -19.2049969773462 | etot = -13.2825376681197 +887000 ekin = 3.23157512360801 | erot = 2.89766014759257 | epot = -19.4117729403243 | etot = -13.2825376691237 +888000 ekin = 3.2645655180999 | erot = 3.06177663304004 | epot = -19.6088798212365 | etot = -13.2825376700966 +889000 ekin = 3.28428902019744 | erot = 3.21442460414138 | epot = -19.7812512952993 | etot = -13.2825376709605 +890000 ekin = 3.28801223277735 | erot = 3.34493087267462 | epot = -19.9154807770927 | etot = -13.2825376716407 +891000 ekin = 3.27434561775047 | erot = 3.44412613410549 | epot = -20.0010094239219 | etot = -13.2825376720659 +892000 ekin = 3.24338163760246 | erot = 3.5053051706131 | epot = -20.031224480396 | etot = -13.2825376721805 +893000 ekin = 3.19671556304953 | erot = 3.52503469850342 | epot = -20.0042879335176 | etot = -13.2825376719647 +894000 ekin = 3.13731299174319 | erot = 3.50356986373413 | epot = -19.9234205269247 | etot = -13.2825376714474 +895000 ekin = 3.06920917356835 | erot = 3.44471943347162 | epot = -19.7964662777404 | etot = -13.2825376707004 +896000 ekin = 2.99708420339286 | erot = 3.35519757227584 | epot = -19.6348194454858 | etot = -13.2825376698171 +897000 ekin = 2.92580051783491 | erot = 3.24367712660513 | epot = -19.4520153133288 | etot = -13.2825376688887 +898000 ekin = 2.85975229197251 | erot = 3.12035510152301 | epot = -19.2626450614017 | etot = -13.2825376679062 +899000 ekin = 2.80277954779219 | erot = 2.9956146737193 | epot = -19.0809318887035 | etot = -13.282537667192 +900000 ekin = 2.75771035420834 | erot = 2.87733650112268 | epot = -18.9175845220148 | etot = -13.2825376666838 +901000 ekin = 2.72580329202024 | erot = 2.77189091314049 | epot = -18.7802318714387 | etot = -13.282537666278 +902000 ekin = 2.70770279131466 | erot = 2.6846486143113 | epot = -18.6748890716194 | etot = -13.2825376659935 +903000 ekin = 2.7034449405386 | erot = 2.61971222758158 | epot = -18.6056948339661 | etot = -13.282537665846 +904000 ekin = 2.712491847434 | erot = 2.57966599079039 | epot = -18.5746955043512 | etot = -13.2825376661268 +905000 ekin = 2.73259472265153 | erot = 2.56420422221706 | epot = -18.5793366115661 | etot = -13.2825376666975 +906000 ekin = 2.75874387987261 | erot = 2.57016719355954 | epot = -18.6114487407167 | etot = -13.2825376672845 +907000 ekin = 2.78650456169418 | erot = 2.5927904298105 | epot = -18.6618326594052 | etot = -13.2825376679006 +908000 ekin = 2.81181709569093 | erot = 2.62665482044298 | epot = -18.7210095845691 | etot = -13.2825376684352 +909000 ekin = 2.83143463245786 | erot = 2.66677850527972 | epot = -18.7807508065316 | etot = -13.282537668794 +910000 ekin = 2.84337824045527 | erot = 2.70952965400631 | epot = -18.8354455633909 | etot = -13.2825376689293 +911000 ekin = 2.84713706868452 | erot = 2.75311048607999 | epot = -18.882785223623 | etot = -13.2825376688585 +912000 ekin = 2.8435329518418 | erot = 2.79744224266951 | epot = -18.9235128631685 | etot = -13.2825376686572 +913000 ekin = 2.83428813315847 | erot = 2.84350922919611 | epot = -18.9603350307843 | etot = -13.2825376684297 +914000 ekin = 2.82145638450671 | erot = 2.89244132991502 | epot = -18.996435382689 | etot = -13.2825376682672 +915000 ekin = 2.80692071973142 | erot = 2.94469332949939 | epot = -19.0341517174505 | etot = -13.2825376682197 +916000 ekin = 2.79210576378607 | erot = 2.99958827393019 | epot = -19.074231706004 | etot = -13.2825376682877 +917000 ekin = 2.77794567111531 | erot = 3.05530679535158 | epot = -19.1157901348997 | etot = -13.2825376684328 +918000 ekin = 2.76505338702007 | erot = 3.1092386103798 | epot = -19.156829665997 | etot = -13.2825376685971 +919000 ekin = 2.75398705149648 | erot = 3.15852296699312 | epot = -19.1950476872148 | etot = -13.2825376687252 +920000 ekin = 2.74549945480772 | erot = 3.2005917707978 | epot = -19.2286288943852 | etot = -13.2825376687797 +921000 ekin = 2.74117522182622 | erot = 3.23390288539695 | epot = -19.2576157760415 | etot = -13.2825376688183 +922000 ekin = 2.74423942346447 | erot = 3.25833644681322 | epot = -19.2851135391865 | etot = -13.2825376689088 +923000 ekin = 2.75519506142942 | erot = 3.27241102946701 | epot = -19.310143759855 | etot = -13.2825376689586 +924000 ekin = 2.77394479542841 | erot = 3.27524658464355 | epot = -19.3317290490837 | etot = -13.2825376690117 +925000 ekin = 2.79984975928351 | erot = 3.26648541912167 | epot = -19.3488728475058 | etot = -13.2825376691007 +926000 ekin = 2.83154188644563 | erot = 3.24600163470182 | epot = -19.3600811903832 | etot = -13.2825376692358 +927000 ekin = 2.86690921925873 | erot = 3.21375665515305 | epot = -19.3632035438127 | etot = -13.2825376694009 +928000 ekin = 2.90327996744615 | erot = 3.1698282422568 | epot = -19.3556458792629 | etot = -13.28253766956 +929000 ekin = 2.9377528576698 | erot = 3.11459709938568 | epot = -19.3348876267244 | etot = -13.2825376696689 +930000 ekin = 2.96759841378242 | erot = 3.04898886675846 | epot = -19.2991249502308 | etot = -13.28253766969 +931000 ekin = 2.99062544127426 | erot = 2.97467062307573 | epot = -19.2478337339529 | etot = -13.2825376696029 +932000 ekin = 3.00543704340162 | erot = 2.89412065067177 | epot = -19.182095363482 | etot = -13.2825376694086 +933000 ekin = 3.01154336745542 | erot = 2.81054368702195 | epot = -19.1046247236028 | etot = -13.2825376691254 +934000 ekin = 3.009296793607 | erot = 2.72759799681476 | epot = -19.0194324597542 | etot = -13.2825376693324 +935000 ekin = 2.997461341975 | erot = 2.64625807489206 | epot = -18.9262570860507 | etot = -13.2825376691836 +936000 ekin = 2.97526415104969 | erot = 2.56749092792282 | epot = -18.8252927479684 | etot = -13.2825376689959 +937000 ekin = 2.94352512535629 | erot = 2.49335517907744 | epot = -18.7194179732148 | etot = -13.2825376687811 +938000 ekin = 2.90367826462751 | erot = 2.42575018416626 | epot = -18.611966117346 | etot = -13.2825376685523 +939000 ekin = 2.85762227335056 | erot = 2.36633148508481 | epot = -18.5064914267688 | etot = -13.2825376683334 +940000 ekin = 2.80750328436355 | erot = 2.31642989470971 | epot = -18.4064708472124 | etot = -13.2825376681392 +941000 ekin = 2.75550936317914 | erot = 2.27698712574035 | epot = -18.315034156903 | etot = -13.2825376679835 +942000 ekin = 2.70367879384707 | erot = 2.24846537191054 | epot = -18.2346818336424 | etot = -13.2825376678848 +943000 ekin = 2.65376367610072 | erot = 2.23082283410755 | epot = -18.1671241780433 | etot = -13.282537667835 +944000 ekin = 2.60720594193945 | erot = 2.22360475791407 | epot = -18.1133483676727 | etot = -13.2825376678192 +945000 ekin = 2.56519856456668 | erot = 2.2261014482812 | epot = -18.0738376806584 | etot = -13.2825376678105 +946000 ekin = 2.52882759917491 | erot = 2.23758213190646 | epot = -18.0489473988614 | etot = -13.28253766778 +947000 ekin = 2.49923315501652 | erot = 2.25754573395336 | epot = -18.0393165566767 | etot = -13.2825376677068 +948000 ekin = 2.47771007493837 | erot = 2.28590689258452 | epot = -18.0461546351121 | etot = -13.2825376675892 +949000 ekin = 2.46568539867815 | erot = 2.32304174075055 | epot = -18.0712648068822 | etot = -13.2825376674535 +950000 ekin = 2.46454516561394 | erot = 2.36959060784074 | epot = -18.1166734407876 | etot = -13.2825376673329 +951000 ekin = 2.47533995001422 | erot = 2.42623129983711 | epot = -18.1841089171244 | etot = -13.2825376672731 +952000 ekin = 2.49848236356054 | erot = 2.49338196898259 | epot = -18.2744019998551 | etot = -13.282537667312 +953000 ekin = 2.53348398196953 | erot = 2.57089243330607 | epot = -18.3869140827469 | etot = -13.2825376674713 +954000 ekin = 2.57882587535192 | erot = 2.65786416807577 | epot = -18.5192277111793 | etot = -13.2825376677516 +955000 ekin = 2.63199527601701 | erot = 2.75261052014717 | epot = -18.6671434642983 | etot = -13.2825376681341 +956000 ekin = 2.68967924818385 | erot = 2.85274255006523 | epot = -18.824959466837 | etot = -13.2825376685879 +957000 ekin = 2.74806771949303 | erot = 2.95533472442408 | epot = -18.9859401129945 | etot = -13.2825376690774 +958000 ekin = 2.80319866682411 | erot = 3.05711581061847 | epot = -19.1428521470133 | etot = -13.2825376695707 +959000 ekin = 2.85127801277871 | erot = 3.15464148733328 | epot = -19.2884571701549 | etot = -13.2825376700429 +960000 ekin = 2.88892608820776 | erot = 3.24442918289906 | epot = -19.4158929415847 | etot = -13.2825376704779 +961000 ekin = 2.91333465074054 | erot = 3.32306194469256 | epot = -19.5189342662969 | etot = -13.2825376708638 +962000 ekin = 2.92235141889966 | erot = 3.38728585340868 | epot = -19.5921749434977 | etot = -13.2825376711894 +963000 ekin = 2.91452965719862 | erot = 3.43412743872512 | epot = -19.631194767364 | etot = -13.2825376714403 +964000 ekin = 2.88918087864217 | erot = 3.46104482999107 | epot = -19.6327633802318 | etot = -13.2825376715986 +965000 ekin = 2.84645277182146 | erot = 3.46610960647262 | epot = -19.595100049937 | etot = -13.282537671643 +966000 ekin = 2.78809663572529 | erot = 3.4488697192109 | epot = -19.5195040264019 | etot = -13.2825376714657 +967000 ekin = 2.71967964182158 | erot = 3.41234902493455 | epot = -19.4145663381801 | etot = -13.2825376714239 +968000 ekin = 2.64387658032148 | erot = 3.35650459867512 | epot = -19.2829188502152 | etot = -13.2825376712186 +969000 ekin = 2.56365983597794 | erot = 3.2821307177253 | epot = -19.1283282245258 | etot = -13.2825376708226 +970000 ekin = 2.48311062140704 | erot = 3.19174642311281 | epot = -18.9573947147568 | etot = -13.282537670237 +971000 ekin = 2.4074396573122 | erot = 3.08950974404967 | epot = -18.7794870708623 | etot = -13.2825376695004 +972000 ekin = 2.34264905759316 | erot = 2.98071332519642 | epot = -18.6059000516343 | etot = -13.2825376688447 +973000 ekin = 2.29453827357382 | erot = 2.87084836317583 | epot = -18.4479243047352 | etot = -13.2825376679856 +974000 ekin = 2.26986492520578 | erot = 2.76590322626965 | epot = -18.3183058187343 | etot = -13.2825376672589 +975000 ekin = 2.27457634337442 | erot = 2.67096736253948 | epot = -18.2280813726668 | etot = -13.2825376667529 +976000 ekin = 2.31300758343906 | erot = 2.58967385345333 | epot = -18.1852191035243 | etot = -13.2825376666319 +977000 ekin = 2.38775385247815 | erot = 2.52429198069488 | epot = -18.1945835001196 | etot = -13.2825376669466 +978000 ekin = 2.4934313211563 | erot = 2.47478959068606 | epot = -18.2507585813607 | etot = -13.2825376695183 +979000 ekin = 2.63194261798452 | erot = 2.43666985309478 | epot = -18.3511501394633 | etot = -13.282537668384 +980000 ekin = 2.80143349399528 | erot = 2.41383709770836 | epot = -18.4978082614077 | etot = -13.282537669704 +981000 ekin = 2.97613228562078 | erot = 2.40353470194656 | epot = -18.6622046578964 | etot = -13.2825376703291 +982000 ekin = 3.15493786388404 | erot = 2.40097885128001 | epot = -18.8384543865222 | etot = -13.2825376713581 +983000 ekin = 3.32895075409049 | erot = 2.40358703806397 | epot = -19.0150754641548 | etot = -13.2825376720003 +984000 ekin = 3.48942626013249 | erot = 2.40902391908617 | epot = -19.18098785172 | etot = -13.2825376725014 +985000 ekin = 3.6306055406564 | erot = 2.41512886518398 | epot = -19.3282720786933 | etot = -13.2825376728529 +986000 ekin = 3.74861810546546 | erot = 2.42024356026412 | epot = -19.4513993386271 | etot = -13.2825376728975 +987000 ekin = 3.84212741101313 | erot = 2.42421773193476 | epot = -19.5488828158614 | etot = -13.2825376729136 +988000 ekin = 3.9111876503493 | erot = 2.42704295378038 | epot = -19.6207682769609 | etot = -13.2825376728312 +989000 ekin = 3.95686695904995 | erot = 2.42875435937409 | epot = -19.668158991096 | etot = -13.282537672672 +990000 ekin = 3.98122336716337 | erot = 2.42964012337661 | epot = -19.6934011629903 | etot = -13.2825376724504 +991000 ekin = 3.98715071441045 | erot = 2.43015135465657 | epot = -19.6998397412425 | etot = -13.2825376721755 +992000 ekin = 3.97827672378661 | erot = 2.43082965988458 | epot = -19.6916440567348 | etot = -13.2825376730636 +993000 ekin = 3.95551199280445 | erot = 2.42901824172678 | epot = -19.6670679074445 | etot = -13.2825376729133 +994000 ekin = 3.91976370645273 | erot = 2.42191618457207 | epot = -19.6242175637255 | etot = -13.2825376727007 +995000 ekin = 3.87458078790943 | erot = 2.40932775584377 | epot = -19.5664462161828 | etot = -13.2825376724296 +996000 ekin = 3.82377191569406 | erot = 2.39162261233252 | epot = -19.4979322001416 | etot = -13.282537672115 +997000 ekin = 3.77108738615857 | erot = 2.36980944948075 | epot = -19.4234345074243 | etot = -13.282537671785 +998000 ekin = 3.71986049076073 | erot = 2.34548651222161 | epot = -19.3478846744559 | etot = -13.2825376714735 +999000 ekin = 3.6726879444491 | erot = 2.32066228971374 | epot = -19.2758879053768 | etot = -13.282537671214 +1000000 ekin = 3.63122130703635 | erot = 2.29747929877849 | epot = -19.2112382768466 | etot = -13.2825376710318 + 1000000 0.16138761 -1.2609484 0.060246044 -0.97375106 -5.5311015e-05 +Loop time of 26.5666 on 4 procs for 1000000 steps with 16 atoms + +Performance: 32522.039 tau/day, 37641.249 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.3902 | 10.546 | 19.399 | 188.7 | 39.70 +Bond | 0.18541 | 0.40208 | 0.71402 | 31.3 | 1.51 +Neigh | 0.000147 | 0.000155 | 0.000163 | 0.0 | 0.00 +Comm | 2.6792 | 2.8295 | 2.994 | 7.2 | 10.65 +Output | 3.1e-05 | 3.425e-05 | 3.6e-05 | 0.0 | 0.00 +Modify | 0.37735 | 0.81798 | 1.4614 | 45.1 | 3.08 +Other | | 11.97 | | | 45.06 + +Nlocal: 4.0 ave 8.0 max 1.0 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 10.5 ave 12.0 max 8.0 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 31.75 ave 55.0 max 9.0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 127 +Ave neighs/atom = 7.9375 +Ave special neighs/atom = 3.75 +Neighbor list builds = 7 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:26 diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.1 b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.1 deleted file mode 100644 index d4c9fa3fcc..0000000000 --- a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.1 +++ /dev/null @@ -1,1174 +0,0 @@ -LAMMPS (30 Oct 2019) -variable number equal 4 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex4 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - special bonds CPU = 5.9e-05 secs - read_data CPU = 0.038375 secs - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxRNA2 bond interactions - FENE backbone -bond_style oxrna2/fene -bond_coeff * 2.0 0.25 0.761070781051 - -# oxRNA2 pair interactions -pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh - -pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 -pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 -pair_coeff * * oxrna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 3 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 -pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 -pair_coeff * * oxrna2/dh ${T} 0.5 1.02455 -pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 - -# NVE ensemble -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/dot -fix 1 all nve/asphere - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f" - -run 1000000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.3015 - ghost atom cutoff = 3.3015 - binsize = 1.65075, bins = 25 25 25 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxrna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxrna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxrna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxrna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxrna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxrna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -0 ekin = 0 | erot = 0 | epot = -13.282537590974 | etot = -13.282537590974 -Per MPI rank memory allocation (min/avg/max) = 2.951 | 2.951 | 2.951 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -0.84341458 0.013255977 -0.8301586 -2.0169485e-05 -1000 ekin = 0.00448503054656468 | erot = 0.00825381229611384 | epot = -13.2952764343122 | etot = -13.2825375914695 -2000 ekin = 0.0179027901180511 | erot = 0.0327684151335467 | epot = -13.3332087967732 | etot = -13.2825375915216 -3000 ekin = 0.0401478317723584 | erot = 0.0728240143066062 | epot = -13.3955094376815 | etot = -13.2825375916026 -4000 ekin = 0.0710654348932282 | erot = 0.127292706283096 | epot = -13.4808957328808 | etot = -13.2825375917044 -5000 ekin = 0.110480309743662 | erot = 0.194739074279834 | epot = -13.5877569758405 | etot = -13.282537591817 -6000 ekin = 0.158231230694432 | erot = 0.273546913858903 | epot = -13.7143157364827 | etot = -13.2825375919294 -7000 ekin = 0.214206450831754 | erot = 0.362058396901232 | epot = -13.8588024397642 | etot = -13.2825375920312 -8000 ekin = 0.278374111850069 | erot = 0.458709556672181 | epot = -14.0196212606361 | etot = -13.2825375921138 -9000 ekin = 0.35080209403022 | erot = 0.562145629088178 | epot = -14.1954853152903 | etot = -13.2825375921719 -10000 ekin = 0.431663021447766 | erot = 0.671302139462136 | epot = -14.385502753114 | etot = -13.2825375922041 -11000 ekin = 0.521222365620265 | erot = 0.78544264622411 | epot = -14.5892026040572 | etot = -13.2825375922128 -12000 ekin = 0.61981039873542 | erot = 0.904150888366026 | epot = -14.8064988793055 | etot = -13.2825375922041 -13000 ekin = 0.72778153179885 | erot = 1.02728222251243 | epot = -15.0376013464974 | etot = -13.2825375921861 -14000 ekin = 0.845466747659446 | erot = 1.154885201864 | epot = -15.2828895416915 | etot = -13.2825375921681 -15000 ekin = 0.973515286429446 | erot = 1.28640002432487 | epot = -15.5424529041413 | etot = -13.2825375933869 -16000 ekin = 1.12323013751098 | erot = 1.40387495398598 | epot = -15.8096426839256 | etot = -13.2825375924286 -17000 ekin = 1.2976927283263 | erot = 1.51347784068661 | epot = -16.0937081607397 | etot = -13.2825375917268 -18000 ekin = 1.48565191084531 | erot = 1.63592970999661 | epot = -16.4041192134347 | etot = -13.2825375925928 -19000 ekin = 1.66750911163348 | erot = 1.77940241938721 | epot = -16.7294491246368 | etot = -13.2825375936161 -20000 ekin = 1.84148924290423 | erot = 1.93695511183687 | epot = -17.0609819484057 | etot = -13.2825375936646 -21000 ekin = 2.02307741366163 | erot = 2.09844265792961 | epot = -17.4040576653939 | etot = -13.2825375938027 -22000 ekin = 2.21183606977224 | erot = 2.26260708947302 | epot = -17.7569807531587 | etot = -13.2825375939134 -23000 ekin = 2.40735468792977 | erot = 2.42817202047308 | epot = -18.1180643024997 | etot = -13.2825375940968 -24000 ekin = 2.60896890448861 | erot = 2.59357882573853 | epot = -18.485085324508 | etot = -13.2825375942809 -25000 ekin = 2.81580135477345 | erot = 2.75706655667055 | epot = -18.855405505957 | etot = -13.282537594513 -26000 ekin = 3.02680083558485 | erot = 2.91667946897257 | epot = -19.2260178993271 | etot = -13.2825375947697 -27000 ekin = 3.24067707260308 | erot = 3.07027299756498 | epot = -19.5934876652175 | etot = -13.2825375950495 -28000 ekin = 3.45601412953572 | erot = 3.21560615188039 | epot = -19.9541578767293 | etot = -13.2825375953132 -29000 ekin = 3.6713683081319 | erot = 3.35037905822946 | epot = -20.304284961999 | etot = -13.2825375956376 -30000 ekin = 3.88476027224393 | erot = 3.47208481891837 | epot = -20.639382687185 | etot = -13.2825375960227 -31000 ekin = 4.09387957878895 | erot = 3.57821385032035 | epot = -20.9546310254509 | etot = -13.2825375963416 -32000 ekin = 4.29662185345806 | erot = 3.66648606531138 | epot = -21.2456455154186 | etot = -13.2825375966492 -33000 ekin = 4.49089153394062 | erot = 3.73482555362569 | epot = -21.5082546845018 | etot = -13.2825375969355 -34000 ekin = 4.67464118182276 | erot = 3.78142516888995 | epot = -21.738603947901 | etot = -13.2825375971883 -35000 ekin = 4.84586411782047 | erot = 3.80480460777895 | epot = -21.9332063229962 | etot = -13.2825375973967 -36000 ekin = 5.00270940487365 | erot = 3.8039453503275 | epot = -22.0891923527593 | etot = -13.2825375975582 -37000 ekin = 5.14355281474259 | erot = 3.7783370953036 | epot = -22.204427507712 | etot = -13.2825375976658 -38000 ekin = 5.26699752588855 | erot = 3.72801268545693 | epot = -22.2775478090594 | etot = -13.2825375977139 -39000 ekin = 5.37191151713863 | erot = 3.65359747923659 | epot = -22.3080465940736 | etot = -13.2825375976984 -40000 ekin = 5.45746010972423 | erot = 3.55633701588595 | epot = -22.2963347232305 | etot = -13.2825375976203 -41000 ekin = 5.52312188621308 | erot = 3.43809872369854 | epot = -22.2437582073842 | etot = -13.2825375974726 -42000 ekin = 5.56872044211992 | erot = 3.30135279333163 | epot = -22.1526108327155 | etot = -13.2825375972639 -43000 ekin = 5.59443660082917 | erot = 3.14910305123731 | epot = -22.0260772490691 | etot = -13.2825375970026 -44000 ekin = 5.60078634437692 | erot = 2.98477133565124 | epot = -21.8680952767294 | etot = -13.2825375967012 -45000 ekin = 5.58859564323333 | erot = 2.81204277265316 | epot = -21.6831760122617 | etot = -13.2825375963752 -46000 ekin = 5.55896198288794 | erot = 2.63469562167501 | epot = -21.4761952006007 | etot = -13.2825375960378 -47000 ekin = 5.51320424221946 | erot = 2.45646420183046 | epot = -21.2522060397483 | etot = -13.2825375956984 -48000 ekin = 5.45280176988517 | erot = 2.28095947573118 | epot = -21.0162988409769 | etot = -13.2825375953605 -49000 ekin = 5.37933239946638 | erot = 2.11161440403257 | epot = -20.7734843985446 | etot = -13.2825375950457 -50000 ekin = 5.29440598595185 | erot = 1.95156309993188 | epot = -20.5285066806346 | etot = -13.2825375947508 -51000 ekin = 5.19960275040233 | erot = 1.8036634398305 | epot = -20.2858037847152 | etot = -13.2825375944824 -52000 ekin = 5.09244091535756 | erot = 1.66034071449473 | epot = -20.0353192196127 | etot = -13.2825375897604 -53000 ekin = 5.00219098599272 | erot = 1.54003539006211 | epot = -19.8247639698981 | etot = -13.2825375938433 -54000 ekin = 4.90058329526777 | erot = 1.45132465506075 | epot = -19.6344455614683 | etot = -13.2825376111398 -55000 ekin = 4.70838087935139 | erot = 1.38368494594893 | epot = -19.3746034336678 | etot = -13.2825376083675 -56000 ekin = 4.44064498303545 | erot = 1.42525549496303 | epot = -19.1484380668508 | etot = -13.2825375888523 -57000 ekin = 4.28012764787285 | erot = 1.59067222265512 | epot = -19.1533374833604 | etot = -13.2825376128325 -58000 ekin = 4.17606446205098 | erot = 1.6926959141941 | epot = -19.1512979674148 | etot = -13.2825375911697 -59000 ekin = 4.0674801293444 | erot = 1.75788112721294 | epot = -19.1078988477137 | etot = -13.2825375911564 -60000 ekin = 3.9544882347638 | erot = 1.84391663061768 | epot = -19.0809424565336 | etot = -13.2825375911521 -61000 ekin = 3.83840387031284 | erot = 1.95003019237208 | epot = -19.0709716537088 | etot = -13.2825375910239 -62000 ekin = 3.72130809963045 | erot = 2.07501703895377 | epot = -19.0788627296237 | etot = -13.2825375910394 -63000 ekin = 3.60440089032981 | erot = 2.21773397929798 | epot = -19.1046724606768 | etot = -13.282537591049 -64000 ekin = 3.48898621429844 | erot = 2.37695650761985 | epot = -19.1484803129713 | etot = -13.282537591053 -65000 ekin = 3.37647880025293 | erot = 2.55140907448467 | epot = -19.2104254657961 | etot = -13.2825375910585 -66000 ekin = 3.26833067403372 | erot = 2.73974236805088 | epot = -19.2906106331593 | etot = -13.2825375910747 -67000 ekin = 3.16594788215578 | erot = 2.94047174698236 | epot = -19.3889572202528 | etot = -13.2825375911146 -68000 ekin = 3.07060531612276 | erot = 3.15188029478627 | epot = -19.5050232021015 | etot = -13.2825375911924 -69000 ekin = 2.98334905059819 | erot = 3.37190853325577 | epot = -19.6377951751758 | etot = -13.2825375913219 -70000 ekin = 2.90492955397884 | erot = 3.59802295152975 | epot = -19.7854900970223 | etot = -13.2825375915137 -71000 ekin = 2.83572376329218 | erot = 3.8271560839742 | epot = -19.9454174390314 | etot = -13.282537591765 -72000 ekin = 2.77568510798997 | erot = 4.05569348668259 | epot = -20.1139161867768 | etot = -13.2825375921043 -73000 ekin = 2.72437405649527 | erot = 4.27929863267978 | epot = -20.2862102816556 | etot = -13.2825375924805 -74000 ekin = 2.6809894320095 | erot = 4.4934031024691 | epot = -20.4569301273605 | etot = -13.2825375928819 -75000 ekin = 2.6444530940616 | erot = 4.69339307186043 | epot = -20.6203837591939 | etot = -13.2825375932719 -76000 ekin = 2.61355415206022 | erot = 4.87501053156087 | epot = -20.7711022772329 | etot = -13.2825375936118 -77000 ekin = 2.58710084062323 | erot = 5.03478939172066 | epot = -20.9044278262183 | etot = -13.2825375938744 -78000 ekin = 2.56403853914049 | erot = 5.17029283961051 | epot = -21.0168689727798 | etot = -13.2825375940288 -79000 ekin = 2.54361120788211 | erot = 5.28037161018751 | epot = -21.1065204121487 | etot = -13.2825375940791 -80000 ekin = 2.52540527324247 | erot = 5.36512720853065 | epot = -21.173070075803 | etot = -13.2825375940298 -81000 ekin = 2.50929384303298 | erot = 5.42576598242971 | epot = -21.2175974194025 | etot = -13.2825375939398 -82000 ekin = 2.49524917644589 | erot = 5.46414530531067 | epot = -21.2419320755728 | etot = -13.2825375938163 -83000 ekin = 2.4833426959312 | erot = 5.48242032921998 | epot = -21.248300618845 | etot = -13.2825375936939 -84000 ekin = 2.47365997802594 | erot = 5.48271691205541 | epot = -21.2389144836696 | etot = -13.2825375935882 -85000 ekin = 2.46626808184772 | erot = 5.46691083838924 | epot = -21.2157165137399 | etot = -13.2825375935029 -86000 ekin = 2.46123154184243 | erot = 5.43653398177485 | epot = -21.1803031170841 | etot = -13.2825375934668 -87000 ekin = 2.45852093879055 | erot = 5.39265692383446 | epot = -21.1337154560121 | etot = -13.2825375933871 -88000 ekin = 2.45840646060175 | erot = 5.33627030736198 | epot = -21.0772143612561 | etot = -13.2825375932924 -89000 ekin = 2.46146480126887 | erot = 5.26838646846783 | epot = -21.0123888631742 | etot = -13.2825375934375 -90000 ekin = 2.4677317783594 | erot = 5.18930366181446 | epot = -20.9395730335193 | etot = -13.2825375933455 -91000 ekin = 2.47726011905719 | erot = 5.09951749277777 | epot = -20.8593152050595 | etot = -13.2825375932246 -92000 ekin = 2.49074261962909 | erot = 5.00022791911595 | epot = -20.7735081318254 | etot = -13.2825375930803 -93000 ekin = 2.50902833057362 | erot = 4.89281259013106 | epot = -20.6843785136292 | etot = -13.2825375929245 -94000 ekin = 2.53301288183075 | erot = 4.77876912035546 | epot = -20.5943195949544 | etot = -13.2825375927682 -95000 ekin = 2.56354598704907 | erot = 4.6596420581626 | epot = -20.5057256378352 | etot = -13.2825375926235 -96000 ekin = 2.60133194738611 | erot = 4.53693642149354 | epot = -20.4208059613806 | etot = -13.2825375925009 -97000 ekin = 2.64684712537105 | erot = 4.41204173729005 | epot = -20.3414264550665 | etot = -13.2825375924053 -98000 ekin = 2.70029551800324 | erot = 4.28619503995162 | epot = -20.2690281502928 | etot = -13.2825375923379 -99000 ekin = 2.76159183076381 | erot = 4.16048163754163 | epot = -20.2046110606006 | etot = -13.2825375922951 -100000 ekin = 2.83036874776579 | erot = 4.03587523010376 | epot = -20.1487815701408 | etot = -13.2825375922712 -101000 ekin = 2.90599845693996 | erot = 3.91330077540588 | epot = -20.1018368246064 | etot = -13.2825375922606 -102000 ekin = 2.98761606367604 | erot = 3.79369343963812 | epot = -20.0638470955752 | etot = -13.2825375922611 -103000 ekin = 3.07413620026802 | erot = 3.67802597580043 | epot = -20.0346997683418 | etot = -13.2825375922734 -104000 ekin = 3.16426099663645 | erot = 3.56728973636564 | epot = -20.0140883253047 | etot = -13.2825375923026 -105000 ekin = 3.25648344622793 | erot = 3.46242766269272 | epot = -20.0014487012763 | etot = -13.2825375923557 -106000 ekin = 3.34909407537355 | erot = 3.36423261094161 | epot = -19.9958642787542 | etot = -13.282537592439 -107000 ekin = 3.4401993069765 | erot = 3.27323316283015 | epot = -19.9959700623645 | etot = -13.2825375925578 -108000 ekin = 3.52775814523602 | erot = 3.18959025645786 | epot = -19.999885994407 | etot = -13.2825375927131 -109000 ekin = 3.60964009104214 | erot = 3.11302339299888 | epot = -20.0052010769433 | etot = -13.2825375929023 -110000 ekin = 3.68370388524509 | erot = 3.04277828887564 | epot = -20.0090197672386 | etot = -13.2825375931179 -111000 ekin = 3.74789440567183 | erot = 2.97764201100029 | epot = -20.0080740100205 | etot = -13.2825375933484 -112000 ekin = 3.80035415830428 | erot = 2.91600823448521 | epot = -19.9988999863676 | etot = -13.2825375935781 -113000 ekin = 3.839544891464 | erot = 2.8559933088984 | epot = -19.9780757941506 | etot = -13.2825375937882 -114000 ekin = 3.86437452036816 | erot = 2.79560177874327 | epot = -19.9425138930678 | etot = -13.2825375939563 -115000 ekin = 3.87432139555448 | erot = 2.7329343736024 | epot = -19.8897933632161 | etot = -13.2825375940592 -116000 ekin = 3.86954570193439 | erot = 2.66642221950682 | epot = -19.8185055155168 | etot = -13.2825375940755 -117000 ekin = 3.85097050791378 | erot = 2.59505981730843 | epot = -19.7285679191997 | etot = -13.2825375939775 -118000 ekin = 3.82031843896371 | erot = 2.51866416069826 | epot = -19.6215201934448 | etot = -13.2825375937828 -119000 ekin = 3.78008379969918 | erot = 2.43788144963878 | epot = -19.5005028428254 | etot = -13.2825375934874 -120000 ekin = 3.73339325084433 | erot = 2.35417060362233 | epot = -19.3701014475786 | etot = -13.282537593112 -121000 ekin = 3.68379362023519 | erot = 2.26974086129527 | epot = -19.23607207422 | etot = -13.2825375926895 -122000 ekin = 3.63497633455468 | erot = 2.18733107351197 | epot = -19.1048450003258 | etot = -13.2825375922591 -123000 ekin = 3.59047168903067 | erot = 2.10992442969337 | epot = -18.9829337105841 | etot = -13.2825375918601 -124000 ekin = 3.55336069064742 | erot = 2.040449477976 | epot = -18.8763477601487 | etot = -13.2825375915253 -125000 ekin = 3.526052756485 | erot = 1.98151529341996 | epot = -18.7901056411805 | etot = -13.2825375912756 -126000 ekin = 3.51088386083626 | erot = 1.93492307727824 | epot = -18.728344529054 | etot = -13.2825375909395 -127000 ekin = 3.51016542665131 | erot = 1.90135594382336 | epot = -18.6940589614221 | etot = -13.2825375909474 -128000 ekin = 3.52366007691459 | erot = 1.88146923500262 | epot = -18.6876669021183 | etot = -13.2825375902011 -129000 ekin = 3.52804447871109 | erot = 1.87939379818812 | epot = -18.6899759099344 | etot = -13.2825376330352 -130000 ekin = 3.39121727536937 | erot = 1.95375354402963 | epot = -18.6275084102343 | etot = -13.2825375908353 -131000 ekin = 3.51597185423296 | erot = 2.06600773707502 | epot = -18.8645172230933 | etot = -13.2825376317853 -132000 ekin = 3.65680948155273 | erot = 2.09675964820427 | epot = -19.0361067214651 | etot = -13.2825375917081 -133000 ekin = 3.78260898444153 | erot = 2.11778864665409 | epot = -19.1829352240667 | etot = -13.2825375929711 -134000 ekin = 3.90291219401782 | erot = 2.13993246768634 | epot = -19.3253822549312 | etot = -13.282537593227 -135000 ekin = 4.0130725329214 | erot = 2.16317596346888 | epot = -19.4587860898102 | etot = -13.2825375934199 -136000 ekin = 4.10942813981085 | erot = 2.18779054238602 | epot = -19.579756275755 | etot = -13.2825375935581 -137000 ekin = 4.18918244084739 | erot = 2.21413018926373 | epot = -19.6858502237401 | etot = -13.282537593629 -138000 ekin = 4.25055180725538 | erot = 2.24252417705096 | epot = -19.7756135779486 | etot = -13.2825375936422 -139000 ekin = 4.29264193993076 | erot = 2.27334414892611 | epot = -19.8485236824514 | etot = -13.2825375935945 -140000 ekin = 4.31542981069473 | erot = 2.30704736065647 | epot = -19.9050147648392 | etot = -13.282537593488 -141000 ekin = 4.31969657449582 | erot = 2.34420108979785 | epot = -19.9464352576258 | etot = -13.2825375933322 -142000 ekin = 4.30689625825181 | erot = 2.38546661972145 | epot = -19.9749004711164 | etot = -13.2825375931432 -143000 ekin = 4.27897643633865 | erot = 2.43154322469962 | epot = -19.9930572539778 | etot = -13.2825375929395 -144000 ekin = 4.23817759048809 | erot = 2.4830525431645 | epot = -20.0037677263996 | etot = -13.282537592747 -145000 ekin = 4.18683687366757 | erot = 2.54040585524226 | epot = -20.0097803214924 | etot = -13.2825375925826 -146000 ekin = 4.1272243777605 | erot = 2.60369949546902 | epot = -20.0134614656897 | etot = -13.2825375924601 -147000 ekin = 4.06142641942193 | erot = 2.67262771534946 | epot = -20.0165917271588 | etot = -13.2825375923874 -148000 ekin = 3.9912803569092 | erot = 2.74643868481959 | epot = -20.0202566340943 | etot = -13.2825375923655 -149000 ekin = 3.91835859675027 | erot = 2.82393987441759 | epot = -20.0248360635575 | etot = -13.2825375923896 -150000 ekin = 3.84399502540854 | erot = 2.90355368904202 | epot = -20.0300863068999 | etot = -13.2825375924493 -151000 ekin = 3.76934462696646 | erot = 2.98342057410476 | epot = -20.0353027936018 | etot = -13.2825375925305 -152000 ekin = 3.69546503896298 | erot = 3.06154297168136 | epot = -20.0395456032602 | etot = -13.2825375926159 -153000 ekin = 3.62340677772839 | erot = 3.13595781467703 | epot = -20.0419021850935 | etot = -13.2825375926881 -154000 ekin = 3.55429442921676 | erot = 3.20491770297265 | epot = -20.0417497249216 | etot = -13.2825375927321 -155000 ekin = 3.48935808553585 | erot = 3.26703376494699 | epot = -20.0389294432276 | etot = -13.2825375927448 -156000 ekin = 3.42995719397496 | erot = 3.32146386703849 | epot = -20.0339586537003 | etot = -13.2825375926868 -157000 ekin = 3.37758377439356 | erot = 3.36807693572793 | epot = -20.0281983027502 | etot = -13.2825375926288 -158000 ekin = 3.32977839475207 | erot = 3.40502394976504 | epot = -20.0173399361875 | etot = -13.2825375916704 -159000 ekin = 3.28790229188226 | erot = 3.43232801110884 | epot = -20.0027678906268 | etot = -13.2825375876357 -160000 ekin = 3.2827995172835 | erot = 3.46457454882488 | epot = -20.0299116571487 | etot = -13.2825375910404 -161000 ekin = 3.29006841785848 | erot = 3.48756894666501 | epot = -20.0601749524886 | etot = -13.2825375879651 -162000 ekin = 3.30320279765029 | erot = 3.50064541816097 | epot = -20.0863858038423 | etot = -13.282537588031 -163000 ekin = 3.32680445360257 | erot = 3.50703979240478 | epot = -20.1163818341648 | etot = -13.2825375881575 -164000 ekin = 3.35978204864574 | erot = 3.50639799900046 | epot = -20.1487176359768 | etot = -13.2825375883306 -165000 ekin = 3.40052448161995 | erot = 3.49807859199014 | epot = -20.1811406621343 | etot = -13.2825375885243 -166000 ekin = 3.44710440323596 | erot = 3.48135096319306 | epot = -20.2109929551315 | etot = -13.2825375887025 -167000 ekin = 3.4975648313672 | erot = 3.45565303648312 | epot = -20.2357554566791 | etot = -13.2825375888288 -168000 ekin = 3.55023572858497 | erot = 3.42084325030349 | epot = -20.2536165677605 | etot = -13.282537588872 -169000 ekin = 3.60406985696843 | erot = 3.37750569995077 | epot = -20.2641131456975 | etot = -13.2825375887783 -170000 ekin = 3.41798406778448 | erot = 3.07782048145476 | epot = -19.7783420668553 | etot = -13.282537517616 -171000 ekin = 3.24552871157827 | erot = 2.73637390316214 | epot = -19.2644400103087 | etot = -13.2825373955683 -172000 ekin = 3.78367855051371 | erot = 3.0727453748938 | epot = -20.1389614956922 | etot = -13.2825375702847 -173000 ekin = 4.03457273059443 | erot = 3.1833646910841 | epot = -20.5004749222031 | etot = -13.2825375005245 -174000 ekin = 4.14002439986023 | erot = 3.16763893899922 | epot = -20.5902008391762 | etot = -13.2825375003167 -175000 ekin = 4.24061478727573 | erot = 3.15086312051219 | epot = -20.6740154078953 | etot = -13.2825375001074 -176000 ekin = 4.33750550891641 | erot = 3.1355261006119 | epot = -20.7555691095056 | etot = -13.2825374999773 -177000 ekin = 4.43118634626255 | erot = 3.12342668205083 | epot = -20.8371505282964 | etot = -13.282537499983 -178000 ekin = 4.52112038535911 | erot = 3.11516996838714 | epot = -20.9188278538863 | etot = -13.28253750014 -179000 ekin = 4.60569122910559 | erot = 3.10997891303161 | epot = -20.9982076425525 | etot = -13.2825375004153 -180000 ekin = 4.68248742105205 | erot = 3.10587534040976 | epot = -21.0709002621995 | etot = -13.2825375007377 -181000 ekin = 4.74885008880769 | erot = 3.10016969122633 | epot = -21.1315572810546 | etot = -13.2825375010206 -182000 ekin = 4.80252004240904 | erot = 3.09010778323153 | epot = -21.1751653268271 | etot = -13.2825375011865 -183000 ekin = 4.84185836209392 | erot = 3.07355401450656 | epot = -21.1979498780501 | etot = -13.2825375014496 -184000 ekin = 4.86305938218274 | erot = 3.04972947015758 | epot = -21.1953263537857 | etot = -13.2825375014454 -185000 ekin = 4.86484048379853 | erot = 3.01830532387125 | epot = -21.165683308955 | etot = -13.2825375012852 -186000 ekin = 4.84781115921877 | erot = 2.97987576045986 | epot = -21.1102244206817 | etot = -13.2825375010031 -187000 ekin = 4.8135776433552 | erot = 2.93597501879465 | epot = -21.032090162799 | etot = -13.2825375006491 -188000 ekin = 4.76439584097176 | erot = 2.8887503176203 | epot = -20.9356836588659 | etot = -13.2825375002739 -189000 ekin = 4.7028202134345 | erot = 2.84056846871295 | epot = -20.8259261820664 | etot = -13.282537499919 -190000 ekin = 4.63141632940872 | erot = 2.79367442377689 | epot = -20.7076282527969 | etot = -13.2825374996113 -191000 ekin = 4.55257205219687 | erot = 2.74995133907398 | epot = -20.5850608906317 | etot = -13.2825374993609 -192000 ekin = 4.46841445137449 | erot = 2.7108083514329 | epot = -20.4617603019722 | etot = -13.2825374991648 -193000 ekin = 4.38080987485702 | erot = 2.67717312167301 | epot = -20.3405204955445 | etot = -13.2825374990145 -194000 ekin = 4.29140314493158 | erot = 2.64952891334607 | epot = -20.2234695571822 | etot = -13.2825374989045 -195000 ekin = 4.20164846020147 | erot = 2.62793199519283 | epot = -20.1121179542319 | etot = -13.2825374988376 -196000 ekin = 4.112799736886 | erot = 2.6119729730638 | epot = -20.0073102087726 | etot = -13.2825374988228 -197000 ekin = 4.0258589719236 | erot = 2.60069607327732 | epot = -19.9090925440707 | etot = -13.2825374988698 -198000 ekin = 3.94151021740635 | erot = 2.59254113732139 | epot = -19.8165888537063 | etot = -13.2825374989786 -199000 ekin = 3.86008920571504 | erot = 2.58539978552083 | epot = -19.728026490366 | etot = -13.2825374991301 -200000 ekin = 3.78163650515412 | erot = 2.57685633277384 | epot = -19.6410303372136 | etot = -13.2825374992857 -201000 ekin = 3.70604145366868 | erot = 2.56461316993842 | epot = -19.5531921230031 | etot = -13.282537499396 -202000 ekin = 3.63323784111708 | erot = 2.54700321074533 | epot = -19.4627785512819 | etot = -13.2825374994195 -203000 ekin = 3.56337600429933 | erot = 2.52342549129417 | epot = -19.3693389949301 | etot = -13.2825374993366 -204000 ekin = 3.49690618989364 | erot = 2.49455276327499 | epot = -19.2739964523245 | etot = -13.2825374991559 -205000 ekin = 3.43455338767261 | erot = 2.46224574346265 | epot = -19.1793366300441 | etot = -13.2825374989088 -206000 ekin = 3.37721205721374 | erot = 2.42921548153353 | epot = -19.0889650373857 | etot = -13.2825374986384 -207000 ekin = 3.32580575275754 | erot = 2.39854397251178 | epot = -19.0068872236571 | etot = -13.2825374983878 -208000 ekin = 3.28114891016496 | erot = 2.37318814654829 | epot = -18.9368745549054 | etot = -13.2825374981921 -209000 ekin = 3.24383236356932 | erot = 2.35556506548921 | epot = -18.8819349271337 | etot = -13.2825374980752 -210000 ekin = 3.21413821976281 | erot = 2.34727297364745 | epot = -18.8439486914582 | etot = -13.282537498048 -211000 ekin = 3.19199204395966 | erot = 2.34895966766644 | epot = -18.823489209736 | etot = -13.2825374981099 -212000 ekin = 3.17695628121177 | erot = 2.360321472034 | epot = -18.819815251497 | etot = -13.2825374982512 -213000 ekin = 3.16826455951518 | erot = 2.38020171954861 | epot = -18.8310037775187 | etot = -13.2825374984549 -214000 ekin = 3.16489343854634 | erot = 2.4067605217501 | epot = -18.8541914589957 | etot = -13.2825374986993 -215000 ekin = 3.16566474352153 | erot = 2.4376973804056 | epot = -18.8858996228856 | etot = -13.2825374989585 -216000 ekin = 3.16936807503256 | erot = 2.47051711068081 | epot = -18.9224226849174 | etot = -13.282537499204 -217000 ekin = 3.16266988026838 | erot = 2.47868467134127 | epot = -18.9238920507831 | etot = -13.2825374991734 -218000 ekin = 3.17835235865319 | erot = 2.45704329444878 | epot = -18.9179331413792 | etot = -13.2825374882772 -219000 ekin = 3.26524817202019 | erot = 2.48120766962855 | epot = -19.0289933444494 | etot = -13.2825375028007 -220000 ekin = 3.31083663795614 | erot = 2.50602061547625 | epot = -19.0993947418608 | etot = -13.2825374884285 -221000 ekin = 3.33748530919716 | erot = 2.52276996124467 | epot = -19.1427927588607 | etot = -13.2825374884189 -222000 ekin = 3.36243211589499 | erot = 2.53668587910066 | epot = -19.181655483376 | etot = -13.2825374883803 -223000 ekin = 3.38541896904217 | erot = 2.54888617169842 | epot = -19.2168426290796 | etot = -13.282537488339 -224000 ekin = 3.40625812507986 | erot = 2.56049920868626 | epot = -19.2492948220809 | etot = -13.2825374883148 -225000 ekin = 3.42484722909618 | erot = 2.57234499865719 | epot = -19.2797297160695 | etot = -13.2825374883162 -226000 ekin = 3.44121067431411 | erot = 2.58472036633686 | epot = -19.3084685289968 | etot = -13.2825374883458 -227000 ekin = 3.45552721377379 | erot = 2.59730386680743 | epot = -19.3353685689834 | etot = -13.2825374884022 -228000 ekin = 3.46810974282139 | erot = 2.6091693120744 | epot = -19.3598165433777 | etot = -13.2825374884819 -229000 ekin = 3.4793267631311 | erot = 2.61888809507087 | epot = -19.3807523467836 | etot = -13.2825374885816 -230000 ekin = 3.48948003513645 | erot = 2.62469570471749 | epot = -19.3967132285507 | etot = -13.2825374886968 -231000 ekin = 3.49867242979377 | erot = 2.62469374220078 | epot = -19.4059036608153 | etot = -13.2825374888207 -232000 ekin = 3.50671171842654 | erot = 2.6170613032781 | epot = -19.4063105106474 | etot = -13.2825374889427 -233000 ekin = 3.51309701132125 | erot = 2.60026316425572 | epot = -19.395897664621 | etot = -13.2825374890441 -234000 ekin = 3.51712117494327 | erot = 2.5732608561 | epot = -19.3729195201406 | etot = -13.2825374890973 -235000 ekin = 3.51809173982137 | erot = 2.53573892922866 | epot = -19.3363681581185 | etot = -13.2825374890685 -236000 ekin = 3.51562949139304 | erot = 2.48833922691111 | epot = -19.2865062072295 | etot = -13.2825374889254 -237000 ekin = 3.50996386129235 | erot = 2.43285732073676 | epot = -19.2253586706787 | etot = -13.2825374886496 -238000 ekin = 3.50212794781253 | erot = 2.37232394343562 | epot = -19.1569893794952 | etot = -13.2825374882471 -239000 ekin = 3.49397580570111 | erot = 2.31089750062538 | epot = -19.0874107940787 | etot = -13.2825374877522 -240000 ekin = 3.48799489984455 | erot = 2.2535377170645 | epot = -19.0240701041318 | etot = -13.2825374872227 -241000 ekin = 3.4869474415209 | erot = 2.2054938684223 | epot = -18.9749787966723 | etot = -13.2825374867291 -242000 ekin = 3.49341769740518 | erot = 2.1716922310321 | epot = -18.9476474147781 | etot = -13.2825374863409 -243000 ekin = 3.50935803683834 | erot = 2.15612557817114 | epot = -18.9480211011257 | etot = -13.2825374861162 -244000 ekin = 3.53571412218956 | erot = 2.16133426987289 | epot = -18.979585878157 | etot = -13.2825374860946 -245000 ekin = 3.57218201231806 | erot = 2.18803987534361 | epot = -19.0427593739549 | etot = -13.2825374862933 -246000 ekin = 3.61712090977309 | erot = 2.23496626996945 | epot = -19.134624666449 | etot = -13.2825374867064 -247000 ekin = 3.66762313707197 | erot = 2.29886938892499 | epot = -19.2490300133012 | etot = -13.2825374873042 -248000 ekin = 3.7197330409766 | erot = 2.3747925366233 | epot = -19.377063065633 | etot = -13.2825374880331 -249000 ekin = 3.7687988475912 | erot = 2.45655776432188 | epot = -19.5078941007305 | etot = -13.2825374888175 -250000 ekin = 3.80993596354031 | erot = 2.53748030029899 | epot = -19.6299537534039 | etot = -13.2825374895646 -251000 ekin = 3.83856187827056 | erot = 2.61124537605178 | epot = -19.7323447445001 | etot = -13.2825374901778 -252000 ekin = 3.85094160348732 | erot = 2.67282602420842 | epot = -19.8063051182675 | etot = -13.2825374905717 -253000 ekin = 3.84466267221376 | erot = 2.71927370140095 | epot = -19.8464738643054 | etot = -13.2825374906907 -254000 ekin = 3.81895334833665 | erot = 2.75020964906229 | epot = -19.8517004879202 | etot = -13.2825374905212 -255000 ekin = 3.77477712370614 | erot = 2.76789565653814 | epot = -19.8252102703408 | etot = -13.2825374900966 -256000 ekin = 3.71467746908406 | erot = 2.77685421459328 | epot = -19.7740691731677 | etot = -13.2825374894904 -257000 ekin = 3.64239785971379 | erot = 2.78310854270386 | epot = -19.7080438912194 | etot = -13.2825374888018 -258000 ekin = 3.56234912666851 | erot = 2.79319020432263 | epot = -19.6380768191282 | etot = -13.2825374881371 -259000 ekin = 3.47902170398396 | erot = 2.81309489223268 | epot = -19.5746540838083 | etot = -13.2825374875917 -260000 ekin = 3.39644765746004 | erot = 2.84735592157315 | epot = -19.5263410662695 | etot = -13.2825374872363 -261000 ekin = 3.31779785755485 | erot = 2.89836390677654 | epot = -19.4986992514401 | etot = -13.2825374871087 -262000 ekin = 3.24516405277549 | erot = 2.96601202360082 | epot = -19.493713563585 | etot = -13.2825374872087 -263000 ekin = 3.17954694530476 | erot = 3.04771661067519 | epot = -19.509801043485 | etot = -13.2825374875051 -264000 ekin = 3.12100159498054 | erot = 3.13875568824872 | epot = -19.5422947711677 | etot = -13.2825374879384 -265000 ekin = 3.068909969511 | erot = 3.23291804297596 | epot = -19.5843655009193 | etot = -13.2825374884324 -266000 ekin = 3.02230555156861 | erot = 3.32335252530508 | epot = -19.6281955657834 | etot = -13.2825374889098 -267000 ekin = 2.98016989218859 | erot = 3.40345614747457 | epot = -19.6661635289715 | etot = -13.2825374893083 -268000 ekin = 2.94163501488609 | erot = 3.46763177350625 | epot = -19.6918042779853 | etot = -13.282537489593 -269000 ekin = 2.90604069318514 | erot = 3.51175626238839 | epot = -19.7003344453578 | etot = -13.2825374897842 -270000 ekin = 2.87284037255906 | erot = 3.53329819601916 | epot = -19.6886760584274 | etot = -13.2825374898492 -271000 ekin = 2.84156688817829 | erot = 3.53141495904851 | epot = -19.6555193370576 | etot = -13.2825374898308 -272000 ekin = 2.81169493920539 | erot = 3.50673144119823 | epot = -19.6009638701441 | etot = -13.2825374897405 -273000 ekin = 2.78262532285011 | erot = 3.46115906465197 | epot = -19.5263218770821 | etot = -13.28253748958 -274000 ekin = 2.7538098130557 | erot = 3.39781487150794 | epot = -19.4341621738894 | etot = -13.2825374893258 -275000 ekin = 2.72497357924299 | erot = 3.32097131772016 | epot = -19.3284823859418 | etot = -13.2825374889787 -276000 ekin = 2.69631002934824 | erot = 3.23585259467473 | epot = -19.2147001125792 | etot = -13.2825374885562 -277000 ekin = 2.66855210196767 | erot = 3.14826501869249 | epot = -19.0993546087625 | etot = -13.2825374881024 -278000 ekin = 2.64286719085242 | erot = 3.06403640806158 | epot = -18.9894410865919 | etot = -13.2825374876779 -279000 ekin = 2.6206102822317 | erot = 2.98836162249344 | epot = -18.8915093920683 | etot = -13.2825374873432 -280000 ekin = 2.60303022005365 | erot = 2.92520891289703 | epot = -18.810776620091 | etot = -13.2825374871403 -281000 ekin = 2.59103448458094 | erot = 2.87693253510625 | epot = -18.7505045067693 | etot = -13.2825374870821 -282000 ekin = 2.58508390620569 | erot = 2.84417540765416 | epot = -18.7117968010114 | etot = -13.2825374871516 -283000 ekin = 2.58523135936705 | erot = 2.82606103956356 | epot = -18.6938298862415 | etot = -13.2825374873109 -284000 ekin = 2.59126091870015 | erot = 2.82059473157549 | epot = -18.6943931377914 | etot = -13.2825374875157 -285000 ekin = 2.6028463107778 | erot = 2.82514472713204 | epot = -18.7105285256397 | etot = -13.2825374877299 -286000 ekin = 2.61964775973889 | erot = 2.83687342635821 | epot = -18.7390586740322 | etot = -13.2825374879351 -287000 ekin = 2.64167894317198 | erot = 2.8528506609398 | epot = -18.777067092287 | etot = -13.2825374881753 -288000 ekin = 2.6687167813722 | erot = 2.87022930110005 | epot = -18.8214835708729 | etot = -13.2825374884007 -289000 ekin = 2.69931643718217 | erot = 2.88698660758031 | epot = -18.8688405333603 | etot = -13.2825374885979 -290000 ekin = 2.73194963658564 | erot = 2.90163654912848 | epot = -18.91612367448 | etot = -13.2825374887658 -291000 ekin = 2.76502957907501 | erot = 2.91324911168725 | epot = -18.9608161796579 | etot = -13.2825374888956 -292000 ekin = 2.79700561900648 | erot = 2.92149576190988 | epot = -19.0010388698883 | etot = -13.282537488972 -293000 ekin = 2.82654239554718 | erot = 2.92669002283955 | epot = -19.0357699073658 | etot = -13.2825374889791 -294000 ekin = 2.85272969462388 | erot = 2.92951972788893 | epot = -19.0647869114596 | etot = -13.2825374889468 -295000 ekin = 2.87508597590098 | erot = 2.9311082644765 | epot = -19.0887317291891 | etot = -13.2825374888116 -296000 ekin = 2.89378047526675 | erot = 2.93349300132876 | epot = -19.1098109651873 | etot = -13.2825374885917 -297000 ekin = 2.90976516784938 | erot = 2.93912517174385 | epot = -19.1314278279134 | etot = -13.2825374883201 -298000 ekin = 2.92469477926692 | erot = 2.95047845944716 | epot = -19.1577107267524 | etot = -13.2825374880383 -299000 ekin = 2.94065805823336 | erot = 2.96967690612592 | epot = -19.1928724521541 | etot = -13.2825374877948 -300000 ekin = 2.95980003469262 | erot = 2.99812642992008 | epot = -19.2404639522493 | etot = -13.2825374876367 -301000 ekin = 2.98391272977048 | erot = 3.03621252497702 | epot = -19.302662742346 | etot = -13.2825374875985 -302000 ekin = 3.01408971368422 | erot = 3.08312901018064 | epot = -19.3797562115572 | etot = -13.2825374876923 -303000 ekin = 3.05053302665408 | erot = 3.13689255668996 | epot = -19.4699630712472 | etot = -13.2825374879032 -304000 ekin = 3.08584972584671 | erot = 3.19556015974062 | epot = -19.5639473752475 | etot = -13.2825374896602 -305000 ekin = 3.11890909070302 | erot = 3.26281224727061 | epot = -19.6642588266132 | etot = -13.2825374886396 -306000 ekin = 3.16699270587545 | erot = 3.33070506272287 | epot = -19.7802352601681 | etot = -13.2825374915697 -307000 ekin = 3.22023032257278 | erot = 3.3799777181515 | epot = -19.8827455298064 | etot = -13.2825374890821 -308000 ekin = 3.27268739663165 | erot = 3.41969099128438 | epot = -19.9749158771467 | etot = -13.2825374892307 -309000 ekin = 3.32280425481028 | erot = 3.44976402097079 | epot = -20.0551057651176 | etot = -13.2825374893365 -310000 ekin = 3.36903652740728 | erot = 3.46970323071463 | epot = -20.1212772475588 | etot = -13.2825374894369 -311000 ekin = 3.40972253534196 | erot = 3.47940229944893 | epot = -20.1716623243582 | etot = -13.2825374895673 -312000 ekin = 3.44308129108907 | erot = 3.47898447382754 | epot = -20.204603254423 | etot = -13.2825374895064 -313000 ekin = 3.46879202758663 | erot = 3.47087869840748 | epot = -20.2222082156487 | etot = -13.2825374896546 -314000 ekin = 3.48565385463278 | erot = 3.45582059749242 | epot = -20.2240119419355 | etot = -13.2825374898103 -315000 ekin = 3.4921631329082 | erot = 3.43373104094955 | epot = -20.2084316637809 | etot = -13.2825374899231 -316000 ekin = 3.48736213303232 | erot = 3.40482567255629 | epot = -20.1747252955269 | etot = -13.2825374899383 -317000 ekin = 3.46994132507374 | erot = 3.36841330847356 | epot = -20.1208921250387 | etot = -13.2825374914914 -318000 ekin = 3.43614022048189 | erot = 3.32066657788102 | epot = -20.0393442896713 | etot = -13.2825374913084 -319000 ekin = 3.38694293952315 | erot = 3.2636491069797 | epot = -19.9331295374394 | etot = -13.2825374909366 -320000 ekin = 3.32506744212965 | erot = 3.20113650606275 | epot = -19.8087414386365 | etot = -13.2825374904441 -321000 ekin = 3.25415482891539 | erot = 3.13766117542953 | epot = -19.6743534942655 | etot = -13.2825374899206 -322000 ekin = 3.17813669787398 | erot = 3.07780020747378 | epot = -19.5384743947986 | etot = -13.2825374894508 -323000 ekin = 3.10066688252112 | erot = 3.02549088180775 | epot = -19.4086952534164 | etot = -13.2825374890875 -324000 ekin = 3.02479637479555 | erot = 2.9835512249436 | epot = -19.2908850885836 | etot = -13.2825374888444 -325000 ekin = 2.95294332411579 | erot = 2.95347420684863 | epot = -19.1889550196703 | etot = -13.2825374887059 -326000 ekin = 2.88706743998012 | erot = 2.93544936652532 | epot = -19.1050542951527 | etot = -13.2825374886473 -327000 ekin = 2.82887581625042 | erot = 2.92851219862423 | epot = -19.0399255035249 | etot = -13.2825374886502 -328000 ekin = 2.7799083006856 | erot = 2.93074772300673 | epot = -18.9931935123989 | etot = -13.2825374887065 -329000 ekin = 2.74145002280429 | erot = 2.93954016638564 | epot = -18.9635276780016 | etot = -13.2825374888116 -330000 ekin = 2.71432845550724 | erot = 2.95189909643594 | epot = -18.9487650408976 | etot = -13.2825374889545 -331000 ekin = 2.69870867088015 | erot = 2.96486608415783 | epot = -18.9461122441539 | etot = -13.2825374891159 -332000 ekin = 2.69398517733071 | erot = 2.9759351218084 | epot = -18.9524577884139 | etot = -13.2825374892748 -333000 ekin = 2.69881348537833 | erot = 2.98337443171614 | epot = -18.9647254065077 | etot = -13.2825374894133 -334000 ekin = 2.71127609678656 | erot = 2.98637176000363 | epot = -18.9801853463082 | etot = -13.282537489518 -335000 ekin = 2.72916096430101 | erot = 2.98501165510017 | epot = -18.9967101089767 | etot = -13.2825374895756 -336000 ekin = 2.75032164400955 | erot = 2.98016551096549 | epot = -19.0130246445444 | etot = -13.2825374895694 -337000 ekin = 2.77304615866171 | erot = 2.97336445321275 | epot = -19.0289481013653 | etot = -13.2825374894909 -338000 ekin = 2.79631213711555 | erot = 2.96664518651948 | epot = -19.0454948129873 | etot = -13.2825374893522 -339000 ekin = 2.8198251309544 | erot = 2.96230352229863 | epot = -19.0646661424453 | etot = -13.2825374891923 -340000 ekin = 2.84381599358249 | erot = 2.96250923740561 | epot = -19.0888627200583 | etot = -13.2825374890702 -341000 ekin = 2.86861716322249 | erot = 2.96879944354184 | epot = -19.1199540958278 | etot = -13.2825374890635 -342000 ekin = 2.8942330530754 | erot = 2.98159830919509 | epot = -19.1583688514537 | etot = -13.2825374891832 -343000 ekin = 2.92230469127443 | erot = 3.00151195978065 | epot = -19.2063541396099 | etot = -13.2825374885548 -344000 ekin = 2.95328542678957 | erot = 3.02739469587516 | epot = -19.2632176118817 | etot = -13.282537489217 -345000 ekin = 2.98288076792584 | erot = 3.05397730230856 | epot = -19.3193955601209 | etot = -13.2825374898865 -346000 ekin = 3.0068362280629 | erot = 3.07579634903275 | epot = -19.3651700675335 | etot = -13.2825374904379 -347000 ekin = 3.021682039197 | erot = 3.0883226978178 | epot = -19.3925422277954 | etot = -13.2825374907806 -348000 ekin = 3.02528371459214 | erot = 3.08873432783574 | epot = -19.3965555333152 | etot = -13.2825374908873 -349000 ekin = 3.01708434471769 | erot = 3.07610751269362 | epot = -19.3757293482008 | etot = -13.2825374907895 -350000 ekin = 2.99803087494402 | erot = 3.05108999688533 | epot = -19.3316583623752 | etot = -13.2825374905459 -351000 ekin = 2.97033325354314 | erot = 3.01539362128504 | epot = -19.268264365027 | etot = -13.2825374901988 -352000 ekin = 2.93755453890544 | erot = 2.97175102427381 | epot = -19.1918430529999 | etot = -13.2825374898207 -353000 ekin = 2.90330530001813 | erot = 2.92291261114237 | epot = -19.1087554005693 | etot = -13.2825374894088 -354000 ekin = 2.87126755833568 | erot = 2.87170321125813 | epot = -19.0255082585641 | etot = -13.2825374889703 -355000 ekin = 2.84520639660643 | erot = 2.82119115452776 | epot = -18.948935039652 | etot = -13.2825374885178 -356000 ekin = 2.8287863971603 | erot = 2.7746321329023 | epot = -18.8859560181437 | etot = -13.2825374880811 -357000 ekin = 2.82589501110754 | erot = 2.73507904234615 | epot = -18.8435115424282 | etot = -13.2825374889745 -358000 ekin = 2.83567543256197 | erot = 2.6999034357179 | epot = -18.8181163574566 | etot = -13.2825374891768 -359000 ekin = 2.85413863003174 | erot = 2.66477535390921 | epot = -18.8014514734662 | etot = -13.2825374895252 -360000 ekin = 2.87797108635824 | erot = 2.62716069413401 | epot = -18.7876692705271 | etot = -13.2825374900349 -361000 ekin = 2.90295419334403 | erot = 2.58324525246715 | epot = -18.7687369364404 | etot = -13.2825374906292 -362000 ekin = 2.92446718933308 | erot = 2.52862237257544 | epot = -18.7356270530351 | etot = -13.2825374911266 -363000 ekin = 2.93848759933348 | erot = 2.45989164640849 | epot = -18.680916737042 | etot = -13.2825374913 -364000 ekin = 2.94271150164586 | erot = 2.37661313123214 | epot = -18.6018621239955 | etot = -13.2825374911175 -365000 ekin = 2.93600170081438 | erot = 2.28250131433965 | epot = -18.5010405056253 | etot = -13.2825374904713 -366000 ekin = 2.91934189957478 | erot = 2.18525996401368 | epot = -18.3871393531652 | etot = -13.2825374895768 -367000 ekin = 2.89548895825519 | erot = 2.0946888564492 | epot = -18.2727153033882 | etot = -13.2825374886839 -368000 ekin = 2.86763306547926 | erot = 2.02026878405327 | epot = -18.1704393375192 | etot = -13.2825374879867 -369000 ekin = 2.83845106986046 | erot = 1.96931673436804 | epot = -18.0903052917965 | etot = -13.282537487568 -370000 ekin = 2.80963551309284 | erot = 1.94618455936313 | epot = -18.0383575598705 | etot = -13.2825374874145 -371000 ekin = 2.78188668089849 | erot = 1.95235490032645 | epot = -18.0167790686888 | etot = -13.2825374874639 -372000 ekin = 2.75518266190993 | erot = 1.98699478725745 | epot = -18.0247149368147 | etot = -13.2825374876473 -373000 ekin = 2.7291288052834 | erot = 2.04757125854604 | epot = -18.0592375517431 | etot = -13.2825374879136 -374000 ekin = 2.7032481730965 | erot = 2.13030562163268 | epot = -18.1160912829679 | etot = -13.2825374882387 -375000 ekin = 2.67714701016873 | erot = 2.23039820126271 | epot = -18.1900827000525 | etot = -13.282537488621 -376000 ekin = 2.65054772278943 | erot = 2.34206662745006 | epot = -18.2751518393106 | etot = -13.2825374890711 -377000 ekin = 2.62322866602789 | erot = 2.45852983339147 | epot = -18.3642959890092 | etot = -13.2825374895898 -378000 ekin = 2.59495135704074 | erot = 2.57214449993232 | epot = -18.4496333471184 | etot = -13.2825374901453 -379000 ekin = 2.56546707826881 | erot = 2.67491697597423 | epot = -18.522921544903 | etot = -13.2825374906599 -380000 ekin = 2.53466143096452 | erot = 2.75950320018323 | epot = -18.5767021221686 | etot = -13.2825374910209 -381000 ekin = 2.50280930121905 | erot = 2.82054519918234 | epot = -18.605891991525 | etot = -13.2825374911236 -382000 ekin = 2.47081272773286 | erot = 2.85587907290837 | epot = -18.6092292915673 | etot = -13.2825374909261 -383000 ekin = 2.44026108011578 | erot = 2.86702983653801 | epot = -18.5898284071325 | etot = -13.2825374904788 -384000 ekin = 2.41324034479873 | erot = 2.85867137365971 | epot = -18.5544492083626 | etot = -13.2825374899041 -385000 ekin = 2.3919736779495 | erot = 2.83724859058569 | epot = -18.5117597578745 | etot = -13.2825374893393 -386000 ekin = 2.37848037079693 | erot = 2.80936838549168 | epot = -18.4703862451677 | etot = -13.2825374888791 -387000 ekin = 2.37440773877138 | erot = 2.78057799551461 | epot = -18.4375232228406 | etot = -13.2825374885547 -388000 ekin = 2.38106033998944 | erot = 2.75482980994152 | epot = -18.4184276382777 | etot = -13.2825374883468 -389000 ekin = 2.3995269472836 | erot = 2.73455852133737 | epot = -18.4166229568386 | etot = -13.2825374882176 -390000 ekin = 2.43075796801538 | erot = 2.72108399953604 | epot = -18.4343794556925 | etot = -13.2825374881411 -391000 ekin = 2.47547758104125 | erot = 2.71503282252802 | epot = -18.4730478916894 | etot = -13.2825374881201 -392000 ekin = 2.53389941336301 | erot = 2.71657607916961 | epot = -18.5330129807166 | etot = -13.282537488184 -393000 ekin = 2.60531467139514 | erot = 2.72543162367145 | epot = -18.6132837834377 | etot = -13.2825374883712 -394000 ekin = 2.68770614221053 | erot = 2.74072420161599 | epot = -18.710967832529 | etot = -13.2825374887024 -395000 ekin = 2.77757589910946 | erot = 2.76089277951269 | epot = -18.821006167779 | etot = -13.2825374891568 -396000 ekin = 2.87012638573289 | erot = 2.78383015196004 | epot = -18.9364940273591 | etot = -13.2825374896661 -397000 ekin = 2.95979968456986 | erot = 2.80730760068458 | epot = -19.0496447753932 | etot = -13.2825374901387 -398000 ekin = 3.04101675292502 | erot = 2.82953067572591 | epot = -19.1530849191498 | etot = -13.2825374904989 -399000 ekin = 3.10335323687934 | erot = 2.84223393462917 | epot = -19.2281247208206 | etot = -13.2825375493121 -400000 ekin = 3.10435999781796 | erot = 2.68059016642954 | epot = -19.0674876235022 | etot = -13.2825374592547 -401000 ekin = 3.39309095570315 | erot = 2.63997900103007 | epot = -19.3156074940371 | etot = -13.2825375373039 -402000 ekin = 3.44106634979645 | erot = 2.659790716706 | epot = -19.3833945765517 | etot = -13.2825375100493 -403000 ekin = 3.43207406397009 | erot = 2.67998452069831 | epot = -19.394596094653 | etot = -13.2825375099846 -404000 ekin = 3.40426891789311 | erot = 2.70237957195789 | epot = -19.3891859997632 | etot = -13.2825375099122 -405000 ekin = 3.3593347341666 | erot = 2.72607645467142 | epot = -19.367948698657 | etot = -13.282537509819 -406000 ekin = 3.29966540905146 | erot = 2.74995079993995 | epot = -19.3321537186901 | etot = -13.2825375096987 -407000 ekin = 3.2282311798008 | erot = 2.77286165525633 | epot = -19.2836303446157 | etot = -13.2825375095586 -408000 ekin = 3.1483591073718 | erot = 2.79373949027867 | epot = -19.2246361070933 | etot = -13.2825375094428 -409000 ekin = 3.06351542881959 | erot = 2.81131469884056 | epot = -19.1573676369638 | etot = -13.2825375093037 -410000 ekin = 2.97699949579686 | erot = 2.82462679197841 | epot = -19.0841637969767 | etot = -13.2825375092014 -411000 ekin = 2.89165449989684 | erot = 2.83289882075493 | epot = -19.0070908297837 | etot = -13.2825375091319 -412000 ekin = 2.80978906687504 | erot = 2.83549592230531 | epot = -18.9278224982521 | etot = -13.2825375090718 -413000 ekin = 2.73325536965585 | erot = 2.83215388787228 | epot = -18.8479467665131 | etot = -13.282537508985 -414000 ekin = 2.66364879696115 | erot = 2.82325639291671 | epot = -18.7694426987162 | etot = -13.2825375088383 -415000 ekin = 2.60253860597198 | erot = 2.81004531899789 | epot = -18.6951214335864 | etot = -13.2825375086165 -416000 ekin = 2.55161661471215 | erot = 2.7946463118532 | epot = -18.6288004349012 | etot = -13.2825375083358 -417000 ekin = 2.51265407611577 | erot = 2.77984605489432 | epot = -18.5750376413434 | etot = -13.2825375103333 -418000 ekin = 2.47334604007925 | erot = 2.77799997552572 | epot = -18.5338835235875 | etot = -13.2825375079825 -419000 ekin = 2.44559608969893 | erot = 2.79655231012718 | epot = -18.5246859081463 | etot = -13.2825375083202 -420000 ekin = 2.44884495813904 | erot = 2.81276776866598 | epot = -18.5441502345702 | etot = -13.2825375077651 -421000 ekin = 2.47134322854002 | erot = 2.82756585669941 | epot = -18.5814465933144 | etot = -13.2825375080749 -422000 ekin = 2.50522487694504 | erot = 2.84806830842347 | epot = -18.6358306938984 | etot = -13.2825375085299 -423000 ekin = 2.54673540365736 | erot = 2.87162843047175 | epot = -18.7009013431671 | etot = -13.282537509038 -424000 ekin = 2.5915545267989 | erot = 2.89540834353031 | epot = -18.7695003798181 | etot = -13.2825375094888 -425000 ekin = 2.63549518712503 | erot = 2.9172494646209 | epot = -18.8352821615391 | etot = -13.2825375097932 -426000 ekin = 2.67515430284032 | erot = 2.93632167691171 | epot = -18.8940134896611 | etot = -13.2825375099091 -427000 ekin = 2.70835356711895 | erot = 2.95332774897864 | epot = -18.9442188259411 | etot = -13.2825375098435 -428000 ekin = 2.73429370857904 | erot = 2.97029523905205 | epot = -18.9871264572657 | etot = -13.2825375096346 -429000 ekin = 2.75344687778548 | erot = 2.99015713231241 | epot = -19.026141519429 | etot = -13.2825375093311 -430000 ekin = 2.76726512076715 | erot = 3.01631311484004 | epot = -19.0661157445923 | etot = -13.2825375089851 -431000 ekin = 2.77776520584482 | erot = 3.05220345439827 | epot = -19.1125061689064 | etot = -13.2825375086633 -432000 ekin = 2.78700254672782 | erot = 3.10077153004471 | epot = -19.1703115852294 | etot = -13.2825375084569 -433000 ekin = 2.79644099946406 | erot = 3.16368547122764 | epot = -19.2426639791689 | etot = -13.2825375084772 -434000 ekin = 2.8062952810192 | erot = 3.24036053939458 | epot = -19.3291933292362 | etot = -13.2825375088224 -435000 ekin = 2.81503854863169 | erot = 3.32707633256549 | epot = -19.4246523907207 | etot = -13.2825375095236 -436000 ekin = 2.81936003428183 | erot = 3.41666372807462 | epot = -19.5185612728498 | etot = -13.2825375104934 -437000 ekin = 2.81480689571151 | erot = 3.49920681099962 | epot = -19.5965512182294 | etot = -13.2825375115182 -438000 ekin = 2.79709037800121 | erot = 3.56380823492809 | epot = -19.643436125261 | etot = -13.2825375123317 -439000 ekin = 2.76357573484572 | erot = 3.60097663047473 | epot = -19.6470898780363 | etot = -13.2825375127159 -440000 ekin = 2.71419714341371 | erot = 3.6047593537822 | epot = -19.6014940098261 | etot = -13.2825375126302 -441000 ekin = 2.65147586146338 | erot = 3.57350682801194 | epot = -19.5075202016436 | etot = -13.2825375121683 -442000 ekin = 2.57978868207942 | erot = 3.50949061111828 | epot = -19.3718168046656 | etot = -13.2825375114679 -443000 ekin = 2.50456558754104 | erot = 3.4178674196423 | epot = -19.2049705178168 | etot = -13.2825375106335 -444000 ekin = 2.43185299049922 | erot = 3.30558723792078 | epot = -19.0199777381447 | etot = -13.2825375097247 -445000 ekin = 2.36817510309063 | erot = 3.18052048207573 | epot = -18.8312330939526 | etot = -13.2825375087862 -446000 ekin = 2.32036350430527 | erot = 3.05081891044131 | epot = -18.6537199226123 | etot = -13.2825375078657 -447000 ekin = 2.29507009387958 | erot = 2.92434156859069 | epot = -18.5019491695481 | etot = -13.2825375070778 -448000 ekin = 2.29792306265903 | erot = 2.80795199471116 | epot = -18.3884125638822 | etot = -13.282537506512 -449000 ekin = 2.33256968728525 | erot = 2.7069587718453 | epot = -18.3220659653954 | etot = -13.2825375062648 -450000 ekin = 2.39980570006764 | erot = 2.6245346844449 | epot = -18.3068778909135 | etot = -13.282537506401 -451000 ekin = 2.49706752601175 | erot = 2.56128240620743 | epot = -18.3408874391531 | etot = -13.2825375069339 -452000 ekin = 2.61842576959501 | erot = 2.51510244034445 | epot = -18.4160657177213 | etot = -13.2825375077819 -453000 ekin = 2.75505822099958 | erot = 2.48156991528656 | epot = -18.5191656452411 | etot = -13.2825375089549 -454000 ekin = 2.89583245290297 | erot = 2.45420794646339 | epot = -18.6325779096657 | etot = -13.2825375102994 -455000 ekin = 3.02803920576056 | erot = 2.42568753016163 | epot = -18.736264247583 | etot = -13.2825375116608 -456000 ekin = 3.13847091959985 | erot = 2.38932191986942 | epot = -18.8103303522404 | etot = -13.2825375127711 -457000 ekin = 3.21547363215232 | erot = 2.34093725374963 | epot = -18.83894839917 | etot = -13.2825375132681 -458000 ekin = 3.2519255085167 | erot = 2.28077893487382 | epot = -18.8152419562951 | etot = -13.2825375129046 -459000 ekin = 3.24761130320326 | erot = 2.21429904484092 | epot = -18.744447859815 | etot = -13.2825375117708 -460000 ekin = 3.20922400634736 | erot = 2.15086461860742 | epot = -18.6426261352081 | etot = -13.2825375102533 -461000 ekin = 3.14796311215653 | erot = 2.10092694607039 | epot = -18.5314275670048 | etot = -13.2825375087779 -462000 ekin = 3.07634336775073 | erot = 2.07329933806439 | epot = -18.4321802134279 | etot = -13.2825375076128 -463000 ekin = 3.00570913413418 | erot = 2.07367404520667 | epot = -18.3619206861977 | etot = -13.2825375068568 -464000 ekin = 2.9448582997097 | erot = 2.10431183996111 | epot = -18.331707646191 | etot = -13.2825375065202 -465000 ekin = 2.89946798284609 | erot = 2.16425406354561 | epot = -18.3462595529816 | etot = -13.2825375065899 -466000 ekin = 2.87195252749972 | erot = 2.24955307487499 | epot = -18.4040431094255 | etot = -13.2825375070508 -467000 ekin = 2.86158324930207 | erot = 2.3533892427293 | epot = -18.4975099999046 | etot = -13.2825375078732 -468000 ekin = 2.86493243611993 | erot = 2.46640127706619 | epot = -18.6138712219846 | etot = -13.2825375087985 -469000 ekin = 2.87700241085747 | erot = 2.57824581694139 | epot = -18.7377857379035 | etot = -13.2825375101046 -470000 ekin = 2.89115454215414 | erot = 2.67606199010798 | epot = -18.8497540435902 | etot = -13.2825375113281 -471000 ekin = 2.90087699699085 | erot = 2.74765202467846 | epot = -18.9310665338721 | etot = -13.2825375122028 -472000 ekin = 2.90129360656583 | erot = 2.7844228810356 | epot = -18.9682540001117 | etot = -13.2825375125102 -473000 ekin = 2.89014262487726 | erot = 2.78350866545128 | epot = -18.9561888025163 | etot = -13.2825375121877 -474000 ekin = 2.8679845551896 | erot = 2.74843722225596 | epot = -18.8989592888163 | etot = -13.2825375113708 -475000 ekin = 2.83751222123126 | erot = 2.68789202057427 | epot = -18.8079417521389 | etot = -13.2825375103333 -476000 ekin = 2.80225697256743 | erot = 2.61311305367502 | epot = -18.6979075356038 | etot = -13.2825375093613 -477000 ekin = 2.76525060538535 | erot = 2.53510543119006 | epot = -18.5828935452222 | etot = -13.2825375086468 -478000 ekin = 2.72814283271883 | erot = 2.46266477167839 | epot = -18.4733451126463 | etot = -13.282537508249 -479000 ekin = 2.69099471858041 | erot = 2.40160392945098 | epot = -18.375136156148 | etot = -13.2825375081166 -480000 ekin = 2.6526681049776 | erot = 2.35496214915731 | epot = -18.2901677623243 | etot = -13.2825375081894 -481000 ekin = 2.611442355162 | erot = 2.32364519373677 | epot = -18.2176250571627 | etot = -13.282537508264 -482000 ekin = 2.565776730153 | erot = 2.30767778316155 | epot = -18.1559920216392 | etot = -13.2825375083247 -483000 ekin = 2.51481850308162 | erot = 2.30660853349362 | epot = -18.1039645449013 | etot = -13.2825375083261 -484000 ekin = 2.45838132863017 | erot = 2.3198450068296 | epot = -18.0607638434524 | etot = -13.2825375079926 -485000 ekin = 2.37536403481855 | erot = 2.30798475223331 | epot = -17.9658863029946 | etot = -13.2825375159427 -486000 ekin = 2.31029787369058 | erot = 2.27486987654653 | epot = -17.8677052455649 | etot = -13.2825374953278 -487000 ekin = 2.35903895728042 | erot = 2.35840823831765 | epot = -17.9999847156837 | etot = -13.2825375200856 -488000 ekin = 2.35207405535098 | erot = 2.45495770508831 | epot = -18.0895692764695 | etot = -13.2825375160302 -489000 ekin = 2.32025825397052 | erot = 2.54616767539779 | epot = -18.1489634454364 | etot = -13.2825375160681 -490000 ekin = 2.29515153869984 | erot = 2.64227715696153 | epot = -18.2199662119964 | etot = -13.282537516335 -491000 ekin = 2.27724499850078 | erot = 2.73950547060331 | epot = -18.2992879857125 | etot = -13.2825375166084 -492000 ekin = 2.26670396937252 | erot = 2.83351832936053 | epot = -18.3827598156682 | etot = -13.2825375169351 -493000 ekin = 2.26314468317306 | erot = 2.91977614251813 | epot = -18.4654583429642 | etot = -13.282537517273 -494000 ekin = 2.26577113863215 | erot = 2.99399214332928 | epot = -18.5423007995401 | etot = -13.2825375175787 -495000 ekin = 2.27355094493377 | erot = 3.05259857144223 | epot = -18.6086870341908 | etot = -13.2825375178148 -496000 ekin = 2.28538641733465 | erot = 3.09313022185941 | epot = -18.661054157153 | etot = -13.282537517959 -497000 ekin = 2.3002347482521 | erot = 3.11444072103781 | epot = -18.6972129872905 | etot = -13.2825375180006 -498000 ekin = 2.31719365941364 | erot = 3.11678508297333 | epot = -18.7165162603266 | etot = -13.2825375179397 -499000 ekin = 2.33554254163157 | erot = 3.10178716717433 | epot = -18.7198672265901 | etot = -13.2825375177842 -500000 ekin = 2.31317350075609 | erot = 3.05449093052383 | epot = -18.6502019679387 | etot = -13.2825375366588 -501000 ekin = 2.31231722963358 | erot = 3.00810318070389 | epot = -18.6029579370661 | etot = -13.2825375267286 -502000 ekin = 2.38999638954889 | erot = 2.98467042895374 | epot = -18.657204342138 | etot = -13.2825375236353 -503000 ekin = 2.41312387634462 | erot = 2.93091691360098 | epot = -18.6265783132937 | etot = -13.2825375233481 -504000 ekin = 2.43600229238282 | erot = 2.88130858484448 | epot = -18.5998484003617 | etot = -13.2825375231344 -505000 ekin = 2.45757791197103 | erot = 2.84011866669662 | epot = -18.5802341017161 | etot = -13.2825375230484 -506000 ekin = 2.47627134224707 | erot = 2.81025901810999 | epot = -18.5690678834978 | etot = -13.2825375231408 -507000 ekin = 2.48985246050729 | erot = 2.79268587937519 | epot = -18.5650758633262 | etot = -13.2825375234437 -508000 ekin = 2.49542483825231 | erot = 2.78597986942009 | epot = -18.5639422316207 | etot = -13.2825375239483 -509000 ekin = 2.48963204749862 | erot = 2.78630577999958 | epot = -18.5584753520799 | etot = -13.2825375245818 -510000 ekin = 2.46917438876006 | erot = 2.78796571286371 | epot = -18.5396776268285 | etot = -13.2825375252047 -511000 ekin = 2.43159454916956 | erot = 2.78459744700141 | epot = -18.4987295218192 | etot = -13.2825375256482 -512000 ekin = 2.37609227914812 | erot = 2.7707369794783 | epot = -18.4293667844085 | etot = -13.2825375257821 -513000 ekin = 2.30402039320529 | erot = 2.74317280239451 | epot = -18.3297307211707 | etot = -13.2825375255709 -514000 ekin = 2.21884081240883 | erot = 2.70155414867794 | epot = -18.2029324861636 | etot = -13.2825375250768 -515000 ekin = 2.12561338169144 | erot = 2.64810551844221 | epot = -18.0562564245494 | etot = -13.2825375244158 -516000 ekin = 2.0302995856451 | erot = 2.5867398599196 | epot = -17.8995769692659 | etot = -13.2825375237012 -517000 ekin = 1.93914577194817 | erot = 2.52206054313542 | epot = -17.7437438380945 | etot = -13.2825375230109 -518000 ekin = 1.85826662411615 | erot = 2.45858700715108 | epot = -17.5993911536592 | etot = -13.2825375223919 -519000 ekin = 1.79333215324367 | erot = 2.40035341708211 | epot = -17.4762230921876 | etot = -13.2825375218619 -520000 ekin = 1.74929005168975 | erot = 2.35078235676691 | epot = -17.3826099298929 | etot = -13.2825375214363 -521000 ekin = 1.73007209345073 | erot = 2.31266171840817 | epot = -17.3252713329969 | etot = -13.282537521138 -522000 ekin = 1.73822781682595 | erot = 2.2881155718937 | epot = -17.3088809097143 | etot = -13.2825375209947 -523000 ekin = 1.77456624772603 | erot = 2.2785083458307 | epot = -17.3356121145903 | etot = -13.2825375210336 -524000 ekin = 1.83790458514344 | erot = 2.28429322274723 | epot = -17.4047353291616 | etot = -13.2825375212709 -525000 ekin = 1.92500868748296 | erot = 2.30484700359195 | epot = -17.5123932127819 | etot = -13.282537521707 -526000 ekin = 2.0307578025818 | erot = 2.33833465322601 | epot = -17.651629978134 | etot = -13.2825375223262 -527000 ekin = 2.14850843905356 | erot = 2.38164040104833 | epot = -17.8126863631983 | etot = -13.2825375230964 -528000 ekin = 2.27060096649051 | erot = 2.43041424715665 | epot = -17.9835527376135 | etot = -13.2825375239663 -529000 ekin = 2.38896012863249 | erot = 2.4793138751117 | epot = -18.1508115286032 | etot = -13.282537524859 -530000 ekin = 2.49576940535655 | erot = 2.52254117021849 | epot = -18.3008481012414 | etot = -13.2825375256663 -531000 ekin = 2.58420744220974 | erot = 2.55472238426385 | epot = -18.4214673527334 | etot = -13.2825375262598 -532000 ekin = 2.64918587017627 | erot = 2.57201883162556 | epot = -18.5037422283274 | etot = -13.2825375265255 -533000 ekin = 2.68793333155572 | erot = 2.57313230810709 | epot = -18.5436031660763 | etot = -13.2825375264134 -534000 ekin = 2.70021208216117 | erot = 2.55975253147949 | epot = -18.542502139612 | etot = -13.2825375259714 -535000 ekin = 2.68802701634936 | erot = 2.53615014862128 | epot = -18.5067146903044 | etot = -13.2825375253337 -536000 ekin = 2.65489019113449 | erot = 2.50801671125187 | epot = -18.445444427055 | etot = -13.2825375246686 -537000 ekin = 2.60490332065097 | erot = 2.48102333788784 | epot = -18.3684641826523 | etot = -13.2825375241135 -538000 ekin = 2.54198784537002 | erot = 2.45965628961172 | epot = -18.2841816579271 | etot = -13.2825375229454 -539000 ekin = 2.47150013366557 | erot = 2.44756195583901 | epot = -18.2015996124771 | etot = -13.2825375229725 -540000 ekin = 2.39647534126896 | erot = 2.4452543590462 | epot = -18.1242672233716 | etot = -13.2825375230564 -541000 ekin = 2.31786635168338 | erot = 2.45130088253407 | epot = -18.0517047573377 | etot = -13.2825375231202 -542000 ekin = 2.23702678132889 | erot = 2.4642388816219 | epot = -17.983803186044 | etot = -13.2825375230932 -543000 ekin = 2.15612181951174 | erot = 2.483136674149 | epot = -17.9217960165952 | etot = -13.2825375229345 -544000 ekin = 2.07836492819822 | erot = 2.50789688708103 | epot = -17.8687993379301 | etot = -13.2825375226508 -545000 ekin = 2.00794258372951 | erot = 2.53918840886296 | epot = -17.8296685148941 | etot = -13.2825375223016 -546000 ekin = 1.94957099412975 | erot = 2.578008196098 | epot = -17.8101167122069 | etot = -13.2825375219791 -547000 ekin = 1.9077624243153 | erot = 2.62501532097517 | epot = -17.8153152670783 | etot = -13.2825375217878 -548000 ekin = 1.88600984710573 | erot = 2.67988146408135 | epot = -17.8484288329841 | etot = -13.282537521797 -549000 ekin = 1.88615242689691 | erot = 2.74090375620349 | epot = -17.909593705124 | etot = -13.2825375220236 -550000 ekin = 1.90811801080135 | erot = 2.80501593005898 | epot = -17.9956714632894 | etot = -13.282537522429 -551000 ekin = 1.95008337623402 | erot = 2.86816804419082 | epot = -18.1007889433658 | etot = -13.2825375229409 -552000 ekin = 2.00893649351174 | erot = 2.92590890426342 | epot = -18.2173829212562 | etot = -13.282537523481 -553000 ekin = 2.08084803911103 | erot = 2.97396311008449 | epot = -18.3373486731828 | etot = -13.2825375239872 -554000 ekin = 2.16178844742615 | erot = 3.00865361313796 | epot = -18.4529795849852 | etot = -13.2825375244211 -555000 ekin = 2.24792031030894 | erot = 3.02713377648476 | epot = -18.5575916115531 | etot = -13.2825375247594 -556000 ekin = 2.3358895304738 | erot = 3.02749801445229 | epot = -18.6459250699077 | etot = -13.2825375249816 -557000 ekin = 2.42273135018697 | erot = 3.00799378133903 | epot = -18.7132626568713 | etot = -13.2825375253453 -558000 ekin = 2.50467530619079 | erot = 2.96457109807151 | epot = -18.7517839296409 | etot = -13.2825375253786 -559000 ekin = 2.57989829547792 | erot = 2.89795083547094 | epot = -18.7603866561117 | etot = -13.2825375251628 -560000 ekin = 2.64819333040997 | erot = 2.8115011418383 | epot = -18.7422319969952 | etot = -13.282537524747 -561000 ekin = 2.71041014716014 | erot = 2.71050571090859 | epot = -18.7034533823107 | etot = -13.282537524242 -562000 ekin = 2.76764108184349 | erot = 2.60142670481719 | epot = -18.6516053104339 | etot = -13.2825375237732 -563000 ekin = 2.82041332178183 | erot = 2.49094539995269 | epot = -18.5938962451522 | etot = -13.2825375234177 -564000 ekin = 2.86835957176528 | erot = 2.38512022706598 | epot = -18.5360173220094 | etot = -13.2825375231781 -565000 ekin = 2.9105055625117 | erot = 2.2888699309895 | epot = -18.4819130165188 | etot = -13.2825375230176 -566000 ekin = 2.9458361953691 | erot = 2.20572382108587 | epot = -18.4340975393717 | etot = -13.2825375229167 -567000 ekin = 2.97364576057443 | erot = 2.13764971279795 | epot = -18.3938329962642 | etot = -13.2825375228919 -568000 ekin = 2.99348659092395 | erot = 2.08490808290625 | epot = -18.3609321968044 | etot = -13.2825375229742 -569000 ekin = 3.00487691648673 | erot = 2.04604350391468 | epot = -18.3334579435673 | etot = -13.2825375231659 -570000 ekin = 3.00710556183365 | erot = 2.01819764938775 | epot = -18.3078407346463 | etot = -13.2825375234249 -571000 ekin = 2.99930468668979 | erot = 1.99774357915448 | epot = -18.2795857895248 | etot = -13.2825375236806 -572000 ekin = 2.98076231240025 | erot = 1.98107714031761 | epot = -18.2443769765725 | etot = -13.2825375238547 -573000 ekin = 2.95134611356941 | erot = 1.96535938854021 | epot = -18.1992430259928 | etot = -13.2825375238832 -574000 ekin = 2.91190615159568 | erot = 1.94906161388935 | epot = -18.1435052892122 | etot = -13.2825375237272 -575000 ekin = 2.86455063786228 | erot = 1.93223482555562 | epot = -18.0793229868005 | etot = -13.2825375233826 -576000 ekin = 2.81270724058511 | erot = 1.91646454101314 | epot = -18.0117093044836 | etot = -13.2825375228853 -577000 ekin = 2.76090536133269 | erot = 1.90450382048591 | epot = -17.9479467041287 | etot = -13.2825375223101 -578000 ekin = 2.71428886863997 | erot = 1.89991544414445 | epot = -17.8967418344493 | etot = -13.2825375216648 -579000 ekin = 2.67747364116322 | erot = 1.90598531717311 | epot = -17.8659964796474 | etot = -13.2825375213111 -580000 ekin = 2.65399321105106 | erot = 1.92422800253716 | epot = -17.8607587347071 | etot = -13.2825375211188 -581000 ekin = 2.64614770794032 | erot = 1.95489680825185 | epot = -17.8835820373323 | etot = -13.2825375211401 -582000 ekin = 2.65445309241879 | erot = 1.99685469221747 | epot = -17.9338453060313 | etot = -13.2825375213951 -583000 ekin = 2.67733631615637 | erot = 2.04763712314961 | epot = -18.0075109611623 | etot = -13.2825375218563 -584000 ekin = 2.71054840612045 | erot = 2.10372916962355 | epot = -18.096815098413 | etot = -13.282537522669 -585000 ekin = 2.7473776369314 | erot = 2.16073411837509 | epot = -18.1906492786902 | etot = -13.2825375233837 -586000 ekin = 2.78137869995175 | erot = 2.21419390101714 | epot = -18.2781101249393 | etot = -13.2825375239704 -587000 ekin = 2.80697388616102 | erot = 2.26053952383221 | epot = -18.3500509343302 | etot = -13.282537524337 -588000 ekin = 2.82026432882546 | erot = 2.29760845660692 | epot = -18.4004103098989 | etot = -13.2825375244665 -589000 ekin = 2.81926713949848 | erot = 2.32471340247678 | epot = -18.4265180663829 | etot = -13.2825375244076 -590000 ekin = 2.80363912226355 | erot = 2.34232144628702 | epot = -18.4284980927864 | etot = -13.2825375242358 -591000 ekin = 2.77414618261205 | erot = 2.35158565793045 | epot = -18.4082693645578 | etot = -13.2825375240153 -592000 ekin = 2.7321416208566 | erot = 2.3539767270547 | epot = -18.3686558716927 | etot = -13.2825375237814 -593000 ekin = 2.67919893320834 | erot = 2.35111989743036 | epot = -18.3128563541844 | etot = -13.2825375235457 -594000 ekin = 2.61691997595324 | erot = 2.34478637080631 | epot = -18.2442438700672 | etot = -13.2825375233077 -595000 ekin = 2.54687226720393 | erot = 2.33692048101831 | epot = -18.1663302712882 | etot = -13.282537523066 -596000 ekin = 2.47060065869688 | erot = 2.32961421032747 | epot = -18.0827523918473 | etot = -13.2825375228229 -597000 ekin = 2.38967001339545 | erot = 2.32500896596326 | epot = -17.9972165019425 | etot = -13.2825375225838 -598000 ekin = 2.30571268105541 | erot = 2.32515834060355 | epot = -17.913408544013 | etot = -13.2825375223541 -599000 ekin = 2.22046028573514 | erot = 2.33189649117281 | epot = -17.8348942990478 | etot = -13.2825375221398 -600000 ekin = 2.13574370513921 | erot = 2.34673734055139 | epot = -17.7650185676378 | etot = -13.2825375219472 -601000 ekin = 2.05345123960456 | erot = 2.37080533027377 | epot = -17.7067940916633 | etot = -13.282537521785 -602000 ekin = 1.97544542075628 | erot = 2.40478648027266 | epot = -17.6627694226918 | etot = -13.2825375216629 -603000 ekin = 1.90345105222632 | erot = 2.44889273151597 | epot = -17.6348813053331 | etot = -13.2825375215908 -604000 ekin = 1.83893895965995 | erot = 2.50284547564257 | epot = -17.6243219568744 | etot = -13.2825375215719 -605000 ekin = 1.78304137675034 | erot = 2.56590806862715 | epot = -17.6314869669817 | etot = -13.2825375216042 -606000 ekin = 1.73651700581096 | erot = 2.63697396076247 | epot = -17.6560284882492 | etot = -13.2825375216757 -607000 ekin = 1.69978182244358 | erot = 2.71471645477294 | epot = -17.6970357989852 | etot = -13.2825375217686 -608000 ekin = 1.67299629761026 | erot = 2.79777529949349 | epot = -17.7533091189676 | etot = -13.2825375218638 -609000 ekin = 1.65617951207475 | erot = 2.88492902620219 | epot = -17.8236460602245 | etot = -13.2825375219476 -610000 ekin = 1.64931072757095 | erot = 2.97519911997342 | epot = -17.9070473695603 | etot = -13.282537522016 -611000 ekin = 1.65238727041245 | erot = 3.06785620888426 | epot = -18.0027810013707 | etot = -13.282537522074 -612000 ekin = 1.66542824850629 | erot = 3.16233835683711 | epot = -18.1103041274766 | etot = -13.2825375221332 -613000 ekin = 1.68843555876185 | erot = 3.25812385015835 | epot = -18.229096931125 | etot = -13.2825375222048 -614000 ekin = 1.72133601897789 | erot = 3.35460405549752 | epot = -18.3584775967737 | etot = -13.2825375222983 -615000 ekin = 1.7639238606995 | erot = 3.45098117154084 | epot = -18.4974425546615 | etot = -13.2825375224212 -616000 ekin = 1.81580855367603 | erot = 3.54618284196742 | epot = -18.6445289182257 | etot = -13.2825375225823 -617000 ekin = 1.87635766459386 | erot = 3.63876572276478 | epot = -18.7976609101535 | etot = -13.2825375227949 -618000 ekin = 1.94461656677602 | erot = 3.72678561689433 | epot = -18.9539397067471 | etot = -13.2825375230768 -619000 ekin = 2.01919440960516 | erot = 3.80764382999315 | epot = -19.1093757630453 | etot = -13.282537523447 -620000 ekin = 2.09812821746402 | erot = 3.87796751070656 | epot = -19.2586332520846 | etot = -13.282537523914 -621000 ekin = 2.17876896466308 | erot = 3.93362434682925 | epot = -19.3949308359561 | etot = -13.2825375244638 -622000 ekin = 2.25776112958401 | erot = 3.96997899351304 | epot = -19.5102776481477 | etot = -13.2825375250507 -623000 ekin = 2.33118920334088 | erot = 3.98244070292824 | epot = -19.5961674318684 | etot = -13.2825375255993 -624000 ekin = 2.39492361725441 | erot = 3.96722578250777 | epot = -19.6446869257843 | etot = -13.2825375260221 -625000 ekin = 2.44512221108716 | erot = 3.9221202536408 | epot = -19.6497799909757 | etot = -13.2825375262478 -626000 ekin = 2.47876984854015 | erot = 3.84697362699248 | epot = -19.6082810017757 | etot = -13.282537526243 -627000 ekin = 2.49411681806274 | erot = 3.74375083232696 | epot = -19.5204051764073 | etot = -13.2825375260176 -628000 ekin = 2.49092177732992 | erot = 3.61617309028914 | epot = -19.3896323932286 | etot = -13.2825375256095 -629000 ekin = 2.47048208798929 | erot = 3.46915451618023 | epot = -19.2221741292344 | etot = -13.2825375250648 -630000 ekin = 2.43548970076025 | erot = 3.30827690339842 | epot = -19.0263041285834 | etot = -13.2825375244248 -631000 ekin = 2.38975949010187 | erot = 3.13944249310663 | epot = -18.8117395069329 | etot = -13.2825375237244 -632000 ekin = 2.33785618710456 | erot = 2.96869689900809 | epot = -18.5890906091134 | etot = -13.2825375230008 -633000 ekin = 2.28462964554081 | erot = 2.80211551079199 | epot = -18.3692826786328 | etot = -13.2825375223 -634000 ekin = 2.2346774623099 | erot = 2.64563252181923 | epot = -18.1628475058086 | etot = -13.2825375216794 -635000 ekin = 2.15322765553028 | erot = 2.4783509433522 | epot = -17.9141161496004 | etot = -13.2825375507179 -636000 ekin = 2.045499081381 | erot = 2.31412508402215 | epot = -17.6421616868316 | etot = -13.2825375214284 -637000 ekin = 2.11104805172142 | erot = 2.29419960724925 | epot = -17.6877852051452 | etot = -13.2825375461745 -638000 ekin = 2.16990019918255 | erot = 2.26795673930499 | epot = -17.720394476478 | etot = -13.2825375379904 -639000 ekin = 2.15825321743049 | erot = 2.17815663921299 | epot = -17.618947382429 | etot = -13.2825375257855 -640000 ekin = 2.18911467639275 | erot = 2.15600946820072 | epot = -17.627661668601 | etot = -13.2825375240076 -641000 ekin = 2.26653815117271 | erot = 2.22106973659358 | epot = -17.7701454239566 | etot = -13.2825375361904 -642000 ekin = 2.31444694707114 | erot = 2.28426426133692 | epot = -17.881248736019 | etot = -13.282537527611 -643000 ekin = 2.32966846048322 | erot = 2.3262511385741 | epot = -17.9384571271816 | etot = -13.2825375281243 -644000 ekin = 2.33971908597949 | erot = 2.36941556707019 | epot = -17.9916721815437 | etot = -13.2825375284941 -645000 ekin = 2.34497836829283 | erot = 2.40804261243074 | epot = -18.0355585093822 | etot = -13.2825375286587 -646000 ekin = 2.34716147904814 | erot = 2.43809135035135 | epot = -18.0677903580053 | etot = -13.2825375286058 -647000 ekin = 2.3490135196742 | erot = 2.45765540462488 | epot = -18.0892064526769 | etot = -13.2825375283778 -648000 ekin = 2.35429037946817 | erot = 2.46814608860667 | epot = -18.1049739961949 | etot = -13.28253752812 -649000 ekin = 2.36637490458858 | erot = 2.47306901786727 | epot = -18.1219814504981 | etot = -13.2825375280423 -650000 ekin = 2.38594651005796 | erot = 2.47280388226564 | epot = -18.1412879203047 | etot = -13.2825375279811 -651000 ekin = 2.4129073237406 | erot = 2.4679750054794 | epot = -18.163419857161 | etot = -13.282537527941 -652000 ekin = 2.44657292389676 | erot = 2.45942209560756 | epot = -18.1885325474125 | etot = -13.2825375279081 -653000 ekin = 2.48591189111066 | erot = 2.44818643115487 | epot = -18.2166358501265 | etot = -13.282537527861 -654000 ekin = 2.52980786333011 | erot = 2.43558904341108 | epot = -18.2479344345246 | etot = -13.2825375277834 -655000 ekin = 2.57725720727345 | erot = 2.42329690324718 | epot = -18.2830916381947 | etot = -13.2825375276741 -656000 ekin = 2.62745567851939 | erot = 2.41329334478414 | epot = -18.3232865508506 | etot = -13.2825375275471 -657000 ekin = 2.67977157718863 | erot = 2.40771681171411 | epot = -18.3700259163334 | etot = -13.2825375274306 -658000 ekin = 2.73363379212944 | erot = 2.40858022047282 | epot = -18.4247515399622 | etot = -13.2825375273599 -659000 ekin = 2.78837854445156 | erot = 2.41741767313059 | epot = -18.4883337449508 | etot = -13.2825375273687 -660000 ekin = 2.8431453631021 | erot = 2.43497153575953 | epot = -18.5606544262937 | etot = -13.282537527432 -661000 ekin = 2.89550751705154 | erot = 2.46002725134826 | epot = -18.6380722964866 | etot = -13.2825375280868 -662000 ekin = 2.93874528639294 | erot = 2.48685588449209 | epot = -18.708138699583 | etot = -13.282537528698 -663000 ekin = 2.96871719420213 | erot = 2.51022783061785 | epot = -18.7614825540622 | etot = -13.2825375292422 -664000 ekin = 2.98246138426592 | erot = 2.52516926728115 | epot = -18.7901681811315 | etot = -13.2825375295844 -665000 ekin = 2.97884445496409 | erot = 2.52787955702933 | epot = -18.7892615416111 | etot = -13.2825375296177 -666000 ekin = 2.95920183358837 | erot = 2.5166150843606 | epot = -18.7583544472577 | etot = -13.2825375293087 -667000 ekin = 2.92742550364064 | erot = 2.49210329863614 | epot = -18.7020663309941 | etot = -13.2825375287173 -668000 ekin = 2.88934250727334 | erot = 2.45736670758744 | epot = -18.6292467428357 | etot = -13.2825375279749 -669000 ekin = 2.85155010055246 | erot = 2.41708074188009 | epot = -18.5511683696627 | etot = -13.2825375272301 -670000 ekin = 2.82014314483841 | erot = 2.37673699564913 | epot = -18.4794176670842 | etot = -13.2825375265966 -671000 ekin = 2.79977472973266 | erot = 2.34183940288387 | epot = -18.4241516588856 | etot = -13.2825375262691 -672000 ekin = 2.7929325264564 | erot = 2.3169522602719 | epot = -18.3924223127253 | etot = -13.282537525997 -673000 ekin = 2.80034442418812 | erot = 2.30554472221923 | epot = -18.3884266723436 | etot = -13.2825375259362 -674000 ekin = 2.82129825266147 | erot = 2.30955451996833 | epot = -18.4133902987243 | etot = -13.2825375260945 -675000 ekin = 2.85361934154458 | erot = 2.32878748983352 | epot = -18.4649443578395 | etot = -13.2825375264614 -676000 ekin = 2.89394925003076 | erot = 2.36084337721496 | epot = -18.5373301542345 | etot = -13.2825375269888 -677000 ekin = 2.93819888444081 | erot = 2.40146056818827 | epot = -18.6221969802158 | etot = -13.2825375275867 -678000 ekin = 2.98219881053812 | erot = 2.44527797803552 | epot = -18.7100143167158 | etot = -13.2825375281422 -679000 ekin = 3.02242735526952 | erot = 2.48684948039664 | epot = -18.7918143642177 | etot = -13.2825375285515 -680000 ekin = 3.05660821688331 | erot = 2.52163649392475 | epot = -18.860782239561 | etot = -13.282537528753 -681000 ekin = 3.08399348193173 | erot = 2.54671087872184 | epot = -18.913241889389 | etot = -13.2825375287354 -682000 ekin = 3.10527370313695 | erot = 2.56103519422108 | epot = -18.9488464258989 | etot = -13.2825375285409 -683000 ekin = 3.12217420792303 | erot = 2.5653012869435 | epot = -18.9700130231063 | etot = -13.2825375282397 -684000 ekin = 3.13689854385765 | erot = 2.56147023269689 | epot = -18.9809063044635 | etot = -13.282537527909 -685000 ekin = 3.15161752084921 | erot = 2.55220833209368 | epot = -18.9863633805374 | etot = -13.2825375275945 -686000 ekin = 3.16825656296352 | erot = 2.54047141966045 | epot = -18.9912655100342 | etot = -13.2825375274102 -687000 ekin = 3.18756268905896 | erot = 2.5286150857463 | epot = -18.9987153021306 | etot = -13.2825375273253 -688000 ekin = 3.20935294731744 | erot = 2.51834078650268 | epot = -19.010231261173 | etot = -13.2825375273529 -689000 ekin = 3.23260385768977 | erot = 2.51058529366538 | epot = -19.0257266788501 | etot = -13.2825375274949 -690000 ekin = 3.25550449418191 | erot = 2.50541094761942 | epot = -19.0434529695448 | etot = -13.2825375277435 -691000 ekin = 3.27559454465419 | erot = 2.50196131508042 | epot = -19.0600933878108 | etot = -13.2825375280762 -692000 ekin = 3.29000453531072 | erot = 2.49851988080605 | epot = -19.0710619445671 | etot = -13.2825375284504 -693000 ekin = 3.29579865375948 | erot = 2.4927397485969 | epot = -19.0710759311631 | etot = -13.2825375288067 -694000 ekin = 3.290367420064 | erot = 2.48207188558618 | epot = -19.0549768347317 | etot = -13.2825375290815 -695000 ekin = 3.27176421099226 | erot = 2.46431581834491 | epot = -19.0186175585658 | etot = -13.2825375292286 -696000 ekin = 3.23887890264527 | erot = 2.43812365839389 | epot = -18.9595400902738 | etot = -13.2825375292346 -697000 ekin = 3.19141377365438 | erot = 2.40329594557291 | epot = -18.8772472483422 | etot = -13.2825375291149 -698000 ekin = 3.12971664160265 | erot = 2.3607993405226 | epot = -18.7730535110309 | etot = -13.2825375289056 -699000 ekin = 3.05458980607575 | erot = 2.31258576051436 | epot = -18.6497130952223 | etot = -13.2825375286322 -700000 ekin = 2.96718102277338 | erot = 2.26139197222678 | epot = -18.5111105233092 | etot = -13.282537528309 -701000 ekin = 2.86896613270987 | erot = 2.21057215475942 | epot = -18.3620758154114 | etot = -13.2825375279421 -702000 ekin = 2.76178671310755 | erot = 2.16397434370647 | epot = -18.2082985843512 | etot = -13.2825375275372 -703000 ekin = 2.64787120281757 | erot = 2.12574771765488 | epot = -18.0561564514672 | etot = -13.2825375309947 -704000 ekin = 2.52933762816201 | erot = 2.08674637167894 | epot = -17.8986215285157 | etot = -13.2825375286748 -705000 ekin = 2.41679696488455 | erot = 2.0566401236899 | epot = -17.7559746148443 | etot = -13.2825375262699 -706000 ekin = 2.30501007301267 | erot = 2.06115876579317 | epot = -17.6487063632602 | etot = -13.2825375244543 -707000 ekin = 2.19269241312063 | erot = 2.11375046401179 | epot = -17.5889804017709 | etot = -13.2825375246385 -708000 ekin = 2.09960598295589 | erot = 2.19681319913428 | epot = -17.5789567090833 | etot = -13.2825375269932 -709000 ekin = 2.01320280572636 | erot = 2.28016876669421 | epot = -17.5759090978068 | etot = -13.2825375253862 -710000 ekin = 1.93302644378252 | erot = 2.3747322880584 | epot = -17.5902962577935 | etot = -13.2825375259526 -711000 ekin = 1.85957279021245 | erot = 2.47358324949964 | epot = -17.6156935663468 | etot = -13.2825375266347 -712000 ekin = 1.79282630225992 | erot = 2.56690430163368 | epot = -17.6422681311821 | etot = -13.2825375272885 -713000 ekin = 1.73341814837551 | erot = 2.64462400363359 | epot = -17.660579679756 | etot = -13.2825375277469 -714000 ekin = 1.68328438218602 | erot = 2.6981736471422 | epot = -17.6639955572078 | etot = -13.2825375278795 -715000 ekin = 1.64594117620278 | erot = 2.72207244137003 | epot = -17.6505511452259 | etot = -13.2825375276531 -716000 ekin = 1.62610172677928 | erot = 2.71479815184846 | epot = -17.6234374057783 | etot = -13.2825375271506 -717000 ekin = 1.62864489608611 | erot = 2.67867233654835 | epot = -17.5898547591674 | etot = -13.2825375265329 -718000 ekin = 1.65730138294327 | erot = 2.6189183930066 | epot = -17.5587573019149 | etot = -13.282537525965 -719000 ekin = 1.71360335043978 | erot = 2.54235654261391 | epot = -17.5384974186061 | etot = -13.2825375255524 -720000 ekin = 1.79650653895858 | erot = 2.45621436721656 | epot = -17.5352584314959 | etot = -13.2825375253208 -721000 ekin = 1.90273489837533 | erot = 2.36731439674759 | epot = -17.5525868203611 | etot = -13.2825375252382 -722000 ekin = 2.02756635859999 | erot = 2.28163864623686 | epot = -17.5917425300939 | etot = -13.2825375252571 -723000 ekin = 2.16566245404416 | erot = 2.20411346317412 | epot = -17.6523134425647 | etot = -13.2825375253464 -724000 ekin = 2.31164907954197 | erot = 2.13844446421075 | epot = -17.7326310692571 | etot = -13.2825375255043 -725000 ekin = 2.46036017261476 | erot = 2.0869120442021 | epot = -17.8298097425667 | etot = -13.2825375257498 -726000 ekin = 2.6068349632846 | erot = 2.05013619410202 | epot = -17.9395086834918 | etot = -13.2825375261052 -727000 ekin = 2.74622028370769 | erot = 2.02690424048558 | epot = -18.0556620507673 | etot = -13.2825375265741 -728000 ekin = 2.87374866232265 | erot = 2.01419303060157 | epot = -18.1704792200511 | etot = -13.2825375271269 -729000 ekin = 2.98490085153144 | erot = 2.00751009684072 | epot = -18.2749484760646 | etot = -13.2825375276924 -730000 ekin = 3.07576690645469 | erot = 2.00160558057494 | epot = -18.3599100152017 | etot = -13.2825375281721 -731000 ekin = 3.14351022556136 | erot = 1.99146923005515 | epot = -18.4175169840844 | etot = -13.2825375284679 -732000 ekin = 3.18676307270908 | erot = 1.9733775068131 | epot = -18.4426781080378 | etot = -13.2825375285156 -733000 ekin = 3.20579220143817 | erot = 1.94568706577985 | epot = -18.4340167955229 | etot = -13.2825375283049 -734000 ekin = 3.20238921808403 | erot = 1.9091725140226 | epot = -18.3940992599778 | etot = -13.2825375278711 -735000 ekin = 3.17951096478395 | erot = 1.86680153214189 | epot = -18.3288500242332 | etot = -13.2825375273073 -736000 ekin = 3.1407386539016 | erot = 1.82300587571906 | epot = -18.2462820563141 | etot = -13.2825375266935 -737000 ekin = 3.08984658439833 | erot = 1.78292392999538 | epot = -18.1553080405002 | etot = -13.2825375261065 -738000 ekin = 3.03043228105068 | erot = 1.7516193492114 | epot = -18.0645891558627 | etot = -13.2825375256006 -739000 ekin = 2.96566842761532 | erot = 1.73346651074128 | epot = -17.9816724635652 | etot = -13.2825375252086 -740000 ekin = 2.89817088990248 | erot = 1.73175552827542 | epot = -17.9124639431193 | etot = -13.2825375249414 -741000 ekin = 2.82995232215527 | erot = 1.74850528578322 | epot = -17.8609951327411 | etot = -13.2825375248026 -742000 ekin = 2.76247533975977 | erot = 1.78434362324901 | epot = -17.8293564878077 | etot = -13.2825375247989 -743000 ekin = 2.69668176522496 | erot = 1.83847103615502 | epot = -17.8176903262763 | etot = -13.2825375248963 -744000 ekin = 2.63311444617166 | erot = 1.90875045497562 | epot = -17.8244024262527 | etot = -13.2825375251054 -745000 ekin = 2.57196493518836 | erot = 1.99171779916653 | epot = -17.8462202597747 | etot = -13.2825375254198 -746000 ekin = 2.5131159615418 | erot = 2.08264215541026 | epot = -17.8782956427778 | etot = -13.2825375258257 -747000 ekin = 2.4562102402775 | erot = 2.17571767167211 | epot = -17.9144654382424 | etot = -13.2825375262928 -748000 ekin = 2.4007641204688 | erot = 2.2644524277425 | epot = -17.9477540749797 | etot = -13.2825375267684 -749000 ekin = 2.34635697391007 | erot = 2.34231237519854 | epot = -17.9712068762851 | etot = -13.2825375271765 -750000 ekin = 2.29290375451717 | erot = 2.40359513791455 | epot = -17.979036419863 | etot = -13.2825375274312 -751000 ekin = 2.24097207238015 | erot = 2.44437862762129 | epot = -17.9678882274625 | etot = -13.2825375274611 -752000 ekin = 2.19206377657606 | erot = 2.46328788077229 | epot = -17.937889184575 | etot = -13.2825375272267 -753000 ekin = 2.0191073671841 | erot = 2.37844688220293 | epot = -17.6800917192494 | etot = -13.2825374698623 -754000 ekin = 2.03397419691681 | erot = 2.38379927449377 | epot = -17.7003109683856 | etot = -13.282537496975 -755000 ekin = 2.10287082567493 | erot = 2.42269050483285 | epot = -17.8080987746467 | etot = -13.2825374441389 -756000 ekin = 2.09556625439565 | erot = 2.405750962181 | epot = -17.7838546600866 | etot = -13.2825374435099 -757000 ekin = 2.11013463581362 | erot = 2.39174642164209 | epot = -17.7844185004694 | etot = -13.2825374430137 -758000 ekin = 2.14991880579705 | erot = 2.38537981437436 | epot = -17.8178360628955 | etot = -13.2825374427241 -759000 ekin = 2.21691275063063 | erot = 2.38948785825167 | epot = -17.8889380515667 | etot = -13.2825374426844 -760000 ekin = 2.31141054860375 | erot = 2.40468264900161 | epot = -17.9986306405271 | etot = -13.2825374429218 -761000 ekin = 2.4317547235321 | erot = 2.42917556854271 | epot = -18.14346773552 | etot = -13.2825374434452 -762000 ekin = 2.57423243233675 | erot = 2.45878794777349 | epot = -18.3155578243444 | etot = -13.2825374442342 -763000 ekin = 2.73317609318437 | erot = 2.48721280711223 | epot = -18.5029263455259 | etot = -13.2825374452293 -764000 ekin = 2.90131643265847 | erot = 2.50663479921391 | epot = -18.6904886781953 | etot = -13.2825374463229 -765000 ekin = 3.07040159501002 | erot = 2.50879317398454 | epot = -18.8617322163581 | etot = -13.2825374473636 -766000 ekin = 3.23203070978082 | erot = 2.48644536574614 | epot = -19.0010135237083 | etot = -13.2825374481813 -767000 ekin = 3.37856609433327 | erot = 2.43498274045147 | epot = -19.096086283418 | etot = -13.2825374486333 -768000 ekin = 3.50392633253189 | erot = 2.35374465438907 | epot = -19.14020843557 | etot = -13.282537448649 -769000 ekin = 3.60408079934929 | erot = 2.2465665844398 | epot = -19.1331848320412 | etot = -13.2825374482521 -770000 ekin = 3.67731902040089 | erot = 2.12129310034524 | epot = -19.0811495682864 | etot = -13.2825374475402 -771000 ekin = 3.7250046645363 | erot = 1.98803923032005 | epot = -18.9955813415612 | etot = -13.2825374467049 -772000 ekin = 3.73784328843035 | erot = 1.84847100678562 | epot = -18.8688517433746 | etot = -13.2825374481586 -773000 ekin = 3.73518377757204 | erot = 1.74399251359463 | epot = -18.7617137365844 | etot = -13.2825374454177 -774000 ekin = 3.73326270308357 | erot = 1.69319142531066 | epot = -18.7089915825401 | etot = -13.2825374541459 -775000 ekin = 3.70600760956875 | erot = 1.65662399761182 | epot = -18.6451690552018 | etot = -13.2825374480212 -776000 ekin = 3.66620955944038 | erot = 1.65229490513874 | epot = -18.6010419124108 | etot = -13.2825374478317 -777000 ekin = 3.6164959066655 | erot = 1.68124406400525 | epot = -18.5802774185067 | etot = -13.2825374478359 -778000 ekin = 3.5589217195722 | erot = 1.74156460645431 | epot = -18.5830237740648 | etot = -13.2825374480383 -779000 ekin = 3.49505249793887 | erot = 1.82861083484593 | epot = -18.6062007816394 | etot = -13.2825374488546 -780000 ekin = 3.4260605289351 | erot = 1.93200454544541 | epot = -18.6406025240164 | etot = -13.2825374496359 -781000 ekin = 3.35141348649702 | erot = 2.04005284529073 | epot = -18.6740037822594 | etot = -13.2825374504716 -782000 ekin = 3.27002343600189 | erot = 2.14152553689654 | epot = -18.6940864240875 | etot = -13.2825374511891 -783000 ekin = 3.18141085606315 | erot = 2.22636120778713 | epot = -18.6903095154617 | etot = -13.2825374516114 -784000 ekin = 3.08656488448361 | erot = 2.28735807323151 | epot = -18.6564604093344 | etot = -13.2825374516193 -785000 ekin = 2.98843913984933 | erot = 2.32136711553602 | epot = -18.592343706592 | etot = -13.2825374512067 -786000 ekin = 2.89178850735618 | erot = 2.32954149828313 | epot = -18.5038674561269 | etot = -13.2825374504876 -787000 ekin = 2.80233070714568 | erot = 2.31656731743012 | epot = -18.4014354742217 | etot = -13.2825374496459 -788000 ekin = 2.72556137455006 | erot = 2.28924565768276 | epot = -18.2973444810906 | etot = -13.2825374488578 -789000 ekin = 2.66569850120894 | erot = 2.25498711353627 | epot = -18.2032230629877 | etot = -13.2825374482425 -790000 ekin = 2.62507547495403 | erot = 2.22062577794997 | epot = -18.1282387007584 | etot = -13.2825374478544 -791000 ekin = 2.60400664845757 | erot = 2.19166523695208 | epot = -18.0782093331145 | etot = -13.2825374477048 -792000 ekin = 2.60095165826993 | erot = 2.17186849883267 | epot = -18.0553576048892 | etot = -13.2825374477866 -793000 ekin = 2.61278727136947 | erot = 2.1630579475058 | epot = -18.0583826669628 | etot = -13.2825374480875 -794000 ekin = 2.63509078750899 | erot = 2.16503786010594 | epot = -18.0826660962031 | etot = -13.2825374485882 -795000 ekin = 2.66245645496094 | erot = 2.17562900151097 | epot = -18.1206229057215 | etot = -13.2825374492496 -796000 ekin = 2.68895951797515 | erot = 2.19088748039119 | epot = -18.1623844483558 | etot = -13.2825374499895 -797000 ekin = 2.70892452636473 | erot = 2.20564060882902 | epot = -18.197102585859 | etot = -13.2825374506652 -798000 ekin = 2.7187387406754 | erot = 2.21455364300775 | epot = -18.2158298332747 | etot = -13.2825374495916 -799000 ekin = 2.70000300099405 | erot = 2.21050545408876 | epot = -18.193045904985 | etot = -13.2825374499022 -800000 ekin = 2.65392049001821 | erot = 2.17300546938151 | epot = -18.109463378289 | etot = -13.2825374188892 -801000 ekin = 2.82505345096871 | erot = 2.13616134701489 | epot = -18.2437522525054 | etot = -13.2825374545218 -802000 ekin = 2.90470228802172 | erot = 2.10953657449614 | epot = -18.2967762799053 | etot = -13.2825374173874 -803000 ekin = 2.9677525986453 | erot = 2.08137573444383 | epot = -18.3316657512964 | etot = -13.2825374182072 -804000 ekin = 3.01419864036155 | erot = 2.05336319939514 | epot = -18.3500992581057 | etot = -13.282537418349 -805000 ekin = 3.03950260682403 | erot = 2.02738087474037 | epot = -18.3494208999164 | etot = -13.282537418352 -806000 ekin = 3.04147612212525 | erot = 2.00524180108709 | epot = -18.3292553414124 | etot = -13.2825374182001 -807000 ekin = 3.02009152418646 | erot = 1.98876425940777 | epot = -18.2913932015099 | etot = -13.2825374179157 -808000 ekin = 2.97716861905469 | erot = 1.9797928070483 | epot = -18.2394988436566 | etot = -13.2825374175536 -809000 ekin = 2.91576405317411 | erot = 1.98007542202132 | epot = -18.1783768923745 | etot = -13.282537417179 -810000 ekin = 2.83951999241211 | erot = 1.9910201414007 | epot = -18.1130775506578 | etot = -13.282537416845 -811000 ekin = 2.75216924413256 | erot = 2.01344070631007 | epot = -18.0481473670229 | etot = -13.2825374165802 -812000 ekin = 2.65727213949033 | erot = 2.04739495870437 | epot = -17.9872045145838 | etot = -13.2825374163891 -813000 ekin = 2.55815480063288 | erot = 2.0921579466292 | epot = -17.9328501635216 | etot = -13.2825374162596 -814000 ekin = 2.45796623947603 | erot = 2.14630993528002 | epot = -17.8868135909302 | etot = -13.2825374161741 -815000 ekin = 2.35976627429823 | erot = 2.20788718833984 | epot = -17.8501908787554 | etot = -13.2825374161174 -816000 ekin = 2.26657575180629 | erot = 2.27454135561794 | epot = -17.8236545235058 | etot = -13.2825374160815 -817000 ekin = 2.18134946662811 | erot = 2.34367133400565 | epot = -17.807558216702 | etot = -13.2825374160682 -818000 ekin = 2.10686415591836 | erot = 2.41251844102779 | epot = -17.8019200130316 | etot = -13.2825374160855 -819000 ekin = 2.04554497258418 | erot = 2.47824070162555 | epot = -17.806323090351 | etot = -13.2825374161413 -820000 ekin = 1.99927680295696 | erot = 2.53799486378974 | epot = -17.8198090829855 | etot = -13.2825374162388 -821000 ekin = 1.9692530805303 | erot = 2.58905270210877 | epot = -17.8408431990125 | etot = -13.2825374163734 -822000 ekin = 1.95590272174924 | erot = 2.62895986938386 | epot = -17.8674000076635 | etot = -13.2825374165304 -823000 ekin = 1.95890926788755 | erot = 2.6557286058008 | epot = -17.8971752903778 | etot = -13.2825374166894 -824000 ekin = 1.97731046162633 | erot = 2.66804286128345 | epot = -17.9278907397372 | etot = -13.2825374168275 -825000 ekin = 2.00964945342457 | erot = 2.66544750451175 | epot = -17.9576343748594 | etot = -13.2825374169231 -826000 ekin = 2.05414423139186 | erot = 2.64849047550104 | epot = -17.985172123854 | etot = -13.2825374169611 -827000 ekin = 2.10884212199665 | erot = 2.61877894485958 | epot = -18.0101584837945 | etot = -13.2825374169382 -828000 ekin = 2.1717293569375 | erot = 2.57890618314315 | epot = -18.0331729569469 | etot = -13.2825374168662 -829000 ekin = 2.24077304847179 | erot = 2.53221651091816 | epot = -18.0555269761626 | etot = -13.2825374167726 -830000 ekin = 2.31389012743404 | erot = 2.4824115756111 | epot = -18.0788391197418 | etot = -13.2825374166967 -831000 ekin = 2.38886546542343 | erot = 2.43305573494131 | epot = -18.1044586170416 | etot = -13.2825374166768 -832000 ekin = 2.4632691578231 | erot = 2.3870870487244 | epot = -18.1328936232866 | etot = -13.2825374167391 -833000 ekin = 2.5344365632194 | erot = 2.34645691813147 | epot = -18.1634308982373 | etot = -13.2825374168864 -834000 ekin = 2.59956439019907 | erot = 2.31199374777391 | epot = -18.1940955550686 | etot = -13.2825374170956 -835000 ekin = 2.65594315943653 | erot = 2.28352232821168 | epot = -18.2220029049695 | etot = -13.2825374173213 -836000 ekin = 2.70130042683167 | erot = 2.26019210697788 | epot = -18.244029951319 | etot = -13.2825374175095 -837000 ekin = 2.73418787962871 | erot = 2.24090836893314 | epot = -18.2576336661722 | etot = -13.2825374176104 -838000 ekin = 2.75431729342696 | erot = 2.22474076288568 | epot = -18.2615954739057 | etot = -13.2825374175931 -839000 ekin = 2.76274241629131 | erot = 2.21121141093012 | epot = -18.256491244675 | etot = -13.2825374174536 -840000 ekin = 2.76179432989972 | erot = 2.20041723303662 | epot = -18.2447489801545 | etot = -13.2825374172182 -841000 ekin = 2.75470877518085 | erot = 2.19297958495076 | epot = -18.2302257770756 | etot = -13.2825374169439 -842000 ekin = 2.74495192528053 | erot = 2.18982916449433 | epot = -18.2173185064846 | etot = -13.2825374167098 -843000 ekin = 2.73536701846579 | erot = 2.19185320024881 | epot = -18.2097576353086 | etot = -13.282537416594 -844000 ekin = 2.72739699349177 | erot = 2.1994851694244 | epot = -18.2094195795621 | etot = -13.2825374166459 -845000 ekin = 2.7206968024524 | erot = 2.21238342751528 | epot = -18.2156176468218 | etot = -13.2825374168541 -846000 ekin = 2.71335246036253 | erot = 2.22935500856137 | epot = -18.2252448860709 | etot = -13.282537417147 -847000 ekin = 2.70267547916117 | erot = 2.24859000373239 | epot = -18.2338029003123 | etot = -13.2825374174188 -848000 ekin = 2.68627675195779 | erot = 2.26812231144288 | epot = -18.236936480973 | etot = -13.2825374175723 -849000 ekin = 2.66300406671244 | erot = 2.2863229263121 | epot = -18.2318644105805 | etot = -13.282537417556 -850000 ekin = 2.63341305523148 | erot = 2.30223029747857 | epot = -18.2181807700874 | etot = -13.2825374173774 -851000 ekin = 2.59966043365591 | erot = 2.3156167587262 | epot = -18.1978146094748 | etot = -13.2825374170927 -852000 ekin = 2.56493307993571 | erot = 2.32681510713484 | epot = -18.1742856038479 | etot = -13.2825374167774 -853000 ekin = 2.53268459155754 | erot = 2.33642702138572 | epot = -18.1516490294471 | etot = -13.2825374165038 -854000 ekin = 2.50591352797944 | erot = 2.34503055123976 | epot = -18.1334814955374 | etot = -13.2825374163182 -855000 ekin = 2.4866740476675 | erot = 2.35297873120409 | epot = -18.1221901951049 | etot = -13.2825374162333 -856000 ekin = 2.47592780860343 | erot = 2.36034202539965 | epot = -18.1188072502362 | etot = -13.2825374162331 -857000 ekin = 2.47367803510516 | erot = 2.36697109794411 | epot = -18.1231865493438 | etot = -13.2825374162946 -858000 ekin = 2.47922391681366 | erot = 2.37260088210265 | epot = -18.1343622152926 | etot = -13.2825374163763 -859000 ekin = 2.49150776870147 | erot = 2.37701215984104 | epot = -18.1510573449986 | etot = -13.282537416456 -860000 ekin = 2.50937686784747 | erot = 2.38013993594023 | epot = -18.1720542203101 | etot = -13.2825374165224 -861000 ekin = 2.53170635996116 | erot = 2.38211817150425 | epot = -18.1963619480387 | etot = -13.2825374165732 -862000 ekin = 2.55742566626407 | erot = 2.38328933264109 | epot = -18.2232524155165 | etot = -13.2825374166114 -863000 ekin = 2.58549483187838 | erot = 2.38419488482973 | epot = -18.252227133347 | etot = -13.2825374166389 -864000 ekin = 2.61488041066499 | erot = 2.38555368834993 | epot = -18.2829715156728 | etot = -13.2825374166579 -865000 ekin = 2.64455846347095 | erot = 2.38821849192421 | epot = -18.3153143720654 | etot = -13.2825374166702 -866000 ekin = 2.67354800424437 | erot = 2.39309523344314 | epot = -18.3491806543665 | etot = -13.282537416679 -867000 ekin = 2.70096216988177 | erot = 2.40101926554071 | epot = -18.3845188521138 | etot = -13.2825374166913 -868000 ekin = 2.72584498338572 | erot = 2.41260829074957 | epot = -18.420990690944 | etot = -13.2825374168087 -869000 ekin = 2.74685098606623 | erot = 2.42808376653873 | epot = -18.4574721694777 | etot = -13.2825374168728 -870000 ekin = 2.76334516398283 | erot = 2.44707202879413 | epot = -18.4929546097441 | etot = -13.2825374169672 -871000 ekin = 2.77488977710316 | erot = 2.46856883163597 | epot = -18.5259960258323 | etot = -13.2825374170932 -872000 ekin = 2.7811573123189 | erot = 2.49101078851438 | epot = -18.5547055180778 | etot = -13.2825374172445 -873000 ekin = 2.78190152502928 | erot = 2.51241399879738 | epot = -18.5768529412309 | etot = -13.2825374174043 -874000 ekin = 2.77696693725528 | erot = 2.53063897161364 | epot = -18.5901433264131 | etot = -13.2825374175441 -875000 ekin = 2.76636320213146 | erot = 2.54374754436265 | epot = -18.5926481641224 | etot = -13.2825374176283 -876000 ekin = 2.7504069828229 | erot = 2.55039472310231 | epot = -18.5833391235459 | etot = -13.2825374176207 -877000 ekin = 2.72989722810813 | erot = 2.55017286557422 | epot = -18.5626075111784 | etot = -13.2825374174961 -878000 ekin = 2.70625700294355 | erot = 2.54382115071376 | epot = -18.5326155709077 | etot = -13.2825374172503 -879000 ekin = 2.68156506653427 | erot = 2.5332421351554 | epot = -18.4973446185932 | etot = -13.2825374169036 -880000 ekin = 2.65843100554442 | erot = 2.52132216836891 | epot = -18.4622905904093 | etot = -13.282537416496 -881000 ekin = 2.63972432922979 | erot = 2.51160592366972 | epot = -18.4338676689779 | etot = -13.2825374160784 -882000 ekin = 2.62822235403347 | erot = 2.50790034454678 | epot = -18.4186601142802 | etot = -13.2825374157 -883000 ekin = 2.62626662137136 | erot = 2.51387422299541 | epot = -18.4226782597687 | etot = -13.2825374154019 -884000 ekin = 2.63550251772652 | erot = 2.53269090787765 | epot = -18.4507308408175 | etot = -13.2825374152133 -885000 ekin = 2.65673814855014 | erot = 2.56668643457077 | epot = -18.5059619982733 | etot = -13.2825374151524 -886000 ekin = 2.68991717237218 | erot = 2.61709354768266 | epot = -18.5895481352837 | etot = -13.2825374152289 -887000 ekin = 2.734175532827 | erot = 2.68381522130244 | epot = -18.700528169575 | etot = -13.2825374154455 -888000 ekin = 2.78795008719356 | erot = 2.76526591136903 | epot = -18.8357534143588 | etot = -13.2825374157962 -889000 ekin = 2.8491201813508 | erot = 2.85831710930318 | epot = -18.989974706918 | etot = -13.282537416264 -890000 ekin = 2.91517691868807 | erot = 2.95839462643955 | epot = -19.1561089619448 | etot = -13.2825374168172 -891000 ekin = 2.98341767192295 | erot = 3.0597676506775 | epot = -19.3257227400102 | etot = -13.2825374174098 -892000 ekin = 3.05115351644501 | erot = 3.15603968258129 | epot = -19.4897306170114 | etot = -13.2825374179851 -893000 ekin = 3.11590367361418 | erot = 3.24080526805507 | epot = -19.6392463601538 | etot = -13.2825374184846 -894000 ekin = 3.17554453075818 | erot = 3.30838805788589 | epot = -19.7664700075009 | etot = -13.2825374188568 -895000 ekin = 3.22839008561766 | erot = 3.35454380060236 | epot = -19.8654713052867 | etot = -13.2825374190666 -896000 ekin = 3.27319975165836 | erot = 3.37700709394957 | epot = -19.9327442647079 | etot = -13.2825374191 -897000 ekin = 3.30912548499472 | erot = 3.37578332995761 | epot = -19.9674462339186 | etot = -13.2825374189663 -898000 ekin = 3.33561719415195 | erot = 3.35313099566656 | epot = -19.9712856085154 | etot = -13.2825374186968 -899000 ekin = 3.3523031028265 | erot = 3.31323476596136 | epot = -19.9480752871285 | etot = -13.2825374183407 -900000 ekin = 3.35886034531518 | erot = 3.26162723064569 | epot = -19.9030249939161 | etot = -13.2825374179552 -901000 ekin = 3.35489762759567 | erot = 3.2044644832284 | epot = -19.8418995284194 | etot = -13.2825374175953 -902000 ekin = 3.33988398839342 | erot = 3.14778460407791 | epot = -19.7702060097741 | etot = -13.2825374173028 -903000 ekin = 3.31316641909532 | erot = 3.09687096103035 | epot = -19.6925747972223 | etot = -13.2825374170966 -904000 ekin = 3.27411465419852 | erot = 3.05580881217869 | epot = -19.6124608833472 | etot = -13.2825374169699 -905000 ekin = 3.22240761869358 | erot = 3.02727711490202 | epot = -19.5322221504879 | etot = -13.2825374168923 -906000 ekin = 3.15843123363071 | erot = 3.01257047164431 | epot = -19.4535391220934 | etot = -13.2825374168184 -907000 ekin = 3.08369713046712 | erot = 3.01180553644323 | epot = -19.3780400836148 | etot = -13.2825374167044 -908000 ekin = 3.00113487352882 | erot = 3.02423547646297 | epot = -19.3079077665171 | etot = -13.2825374165253 -909000 ekin = 2.91509126964 | erot = 3.04858097597399 | epot = -19.246209661904 | etot = -13.28253741629 -910000 ekin = 2.83091809249006 | erot = 3.08328866196603 | epot = -19.1967441705011 | etot = -13.282537416045 -911000 ekin = 2.75416042802549 | erot = 3.12665661766781 | epot = -19.1633544615573 | etot = -13.282537415864 -912000 ekin = 2.68982240197673 | erot = 3.17670303509253 | epot = -19.1490628528293 | etot = -13.2825374157601 -913000 ekin = 2.64026279480142 | erot = 3.23106967171228 | epot = -19.1538698824696 | etot = -13.2825374159559 -914000 ekin = 2.60494541586834 | erot = 3.28757760350067 | epot = -19.1750604355173 | etot = -13.2825374161483 -915000 ekin = 2.58331294380949 | erot = 3.34356245576663 | epot = -19.2094128163232 | etot = -13.282537416747 -916000 ekin = 2.572225278094 | erot = 3.39542630003117 | epot = -19.250188995406 | etot = -13.2825374172809 -917000 ekin = 2.56717380000648 | erot = 3.43991413165374 | epot = -19.2896253494389 | etot = -13.2825374177786 -918000 ekin = 2.56366862414259 | erot = 3.47431911369141 | epot = -19.3205251559853 | etot = -13.2825374181513 -919000 ekin = 2.55808580528835 | erot = 3.4968825160616 | epot = -19.337505739687 | etot = -13.2825374183371 -920000 ekin = 2.54828083604877 | erot = 3.50706786620944 | epot = -19.3378861205732 | etot = -13.2825374183149 -921000 ekin = 2.5338583783986 | erot = 3.5055796155901 | epot = -19.3219754120972 | etot = -13.2825374181085 -922000 ekin = 2.516060534879 | erot = 3.49409623125511 | epot = -19.2926941839177 | etot = -13.2825374177836 -923000 ekin = 2.49728909023619 | erot = 3.47476611514256 | epot = -19.2545926228132 | etot = -13.2825374174344 -924000 ekin = 2.48035717414061 | erot = 3.44958564359935 | epot = -19.2124802348989 | etot = -13.282537417159 -925000 ekin = 2.46765713433988 | erot = 3.41982437245358 | epot = -19.1700189238237 | etot = -13.2825374170303 -926000 ekin = 2.46048446299621 | erot = 3.38566546870185 | epot = -19.1286873487718 | etot = -13.2825374170737 -927000 ekin = 2.45872404418899 | erot = 3.34617863044022 | epot = -19.0874400918875 | etot = -13.2825374172583 -928000 ekin = 2.46097855235184 | erot = 3.29964380866974 | epot = -19.043159778532 | etot = -13.2825374175104 -929000 ekin = 2.46505358100394 | erot = 3.24413140303551 | epot = -18.99172240178 | etot = -13.2825374177406 -930000 ekin = 2.46859437790869 | erot = 3.17816487222183 | epot = -18.9292966680023 | etot = -13.2825374178718 -931000 ekin = 2.46965047248253 | erot = 3.10127887163483 | epot = -18.8534667619775 | etot = -13.2825374178601 -932000 ekin = 2.46701732520898 | erot = 3.01434779059203 | epot = -18.7639025334928 | etot = -13.2825374176918 -933000 ekin = 2.46031519086868 | erot = 2.91973998893973 | epot = -18.662592597222 | etot = -13.2825374174136 -934000 ekin = 2.44985996507097 | erot = 2.82081794907183 | epot = -18.5532153312021 | etot = -13.2825374170593 -935000 ekin = 2.43642057973712 | erot = 2.72162862891861 | epot = -18.4405866253331 | etot = -13.2825374166773 -936000 ekin = 2.42095423648383 | erot = 2.62651830339036 | epot = -18.3300099561839 | etot = -13.2825374163097 -937000 ekin = 2.40438434874151 | erot = 2.53973621394318 | epot = -18.2266579786711 | etot = -13.2825374159864 -938000 ekin = 2.38744919883856 | erot = 2.46512923461683 | epot = -18.1351158491807 | etot = -13.2825374157253 -939000 ekin = 2.37062067030574 | erot = 2.40593643917341 | epot = -18.0590945250148 | etot = -13.2825374155357 -940000 ekin = 2.35407564413747 | erot = 2.36465978775718 | epot = -18.0012728473171 | etot = -13.2825374154225 -941000 ekin = 2.33770002379755 | erot = 2.34297759096208 | epot = -17.9632150301481 | etot = -13.2825374153884 -942000 ekin = 2.32111004775224 | erot = 2.34167204163274 | epot = -17.9453195048215 | etot = -13.2825374154365 -943000 ekin = 2.30368578996793 | erot = 2.36056240830405 | epot = -17.9467856138391 | etot = -13.2825374155671 -944000 ekin = 2.28462216232314 | erot = 2.39846175787113 | epot = -17.9656213359689 | etot = -13.2825374157746 -945000 ekin = 2.26300913007938 | erot = 2.45319770726134 | epot = -17.9987442533843 | etot = -13.2825374160436 -946000 ekin = 2.23795189170117 | erot = 2.52174524353285 | epot = -18.0422345515794 | etot = -13.2825374163454 -947000 ekin = 2.20873145116087 | erot = 2.60050188059525 | epot = -18.091770748396 | etot = -13.2825374166398 -948000 ekin = 2.17498954714479 | erot = 2.685690959925 | epot = -18.1432179239527 | etot = -13.2825374168829 -949000 ekin = 2.13690579554511 | erot = 2.77382147697832 | epot = -18.1932646895605 | etot = -13.2825374170371 -950000 ekin = 2.09532426593736 | erot = 2.86208909954954 | epot = -18.23995078257 | etot = -13.2825374170831 -951000 ekin = 2.05179335117992 | erot = 2.94860198603871 | epot = -18.2829327542442 | etot = -13.2825374170256 -952000 ekin = 2.00850116862718 | erot = 3.03236285097458 | epot = -18.3234014364934 | etot = -13.2825374168917 -953000 ekin = 1.96811370669122 | erot = 3.11301524857533 | epot = -18.3636663719922 | etot = -13.2825374167257 -954000 ekin = 1.93354422355624 | erot = 3.19043207917699 | epot = -18.4065137193093 | etot = -13.2825374165761 -955000 ekin = 1.907692996046 | erot = 3.26426019428037 | epot = -18.4544906068132 | etot = -13.2825374164868 -956000 ekin = 1.89319483896647 | erot = 3.33353105128001 | epot = -18.5092633067365 | etot = -13.28253741649 -957000 ekin = 1.89220136882553 | erot = 3.39641763089531 | epot = -18.5711564163223 | etot = -13.2825374166015 -958000 ekin = 1.90621184477869 | erot = 3.45018116396587 | epot = -18.6389304255644 | etot = -13.2825374168199 -959000 ekin = 1.93595602669004 | erot = 3.49131884076761 | epot = -18.7098122845856 | etot = -13.2825374171279 -960000 ekin = 1.98132739841468 | erot = 3.51589596637559 | epot = -18.7797607822856 | etot = -13.2825374174953 -961000 ekin = 2.04135467368814 | erot = 3.5202262282781 | epot = -18.8441183198727 | etot = -13.2825374179065 -962000 ekin = 2.11395441204344 | erot = 3.50134462359753 | epot = -18.8978364539492 | etot = -13.2825374183082 -963000 ekin = 2.19624676723989 | erot = 3.45688460115197 | epot = -18.9356687870206 | etot = -13.2825374186287 -964000 ekin = 2.28502253674575 | erot = 3.38607259828084 | epot = -18.9536325538576 | etot = -13.282537418831 -965000 ekin = 2.37703902148585 | erot = 3.29004867798671 | epot = -18.9496251180009 | etot = -13.2825374185283 -966000 ekin = 2.47063968385215 | erot = 3.17235139654337 | epot = -18.9255284988459 | etot = -13.2825374184504 -967000 ekin = 2.56372995555254 | erot = 3.03797961239301 | epot = -18.8842469861485 | etot = -13.2825374182029 -968000 ekin = 2.65424152965125 | erot = 2.89333165879526 | epot = -18.83011060625 | etot = -13.2825374178035 -969000 ekin = 2.74102205813625 | erot = 2.74597895036798 | epot = -18.769538425812 | etot = -13.2825374173078 -970000 ekin = 2.82317857011101 | erot = 2.60419008501349 | epot = -18.7099060720296 | etot = -13.2825374169051 -971000 ekin = 2.89946896083441 | erot = 2.47604958426315 | epot = -18.658055961612 | etot = -13.2825374165144 -972000 ekin = 2.96927883277251 | erot = 2.36783972346085 | epot = -18.6196559725141 | etot = -13.2825374162807 -973000 ekin = 3.03160430380023 | erot = 2.28373901071249 | epot = -18.5978807307479 | etot = -13.2825374162352 -974000 ekin = 3.08487810119919 | erot = 2.22552920056088 | epot = -18.5929447181232 | etot = -13.2825374163631 -975000 ekin = 3.12708218363217 | erot = 2.1927093869337 | epot = -18.6023289871792 | etot = -13.2825374166133 -976000 ekin = 3.15606698430949 | erot = 2.18294126831253 | epot = -18.6215456695412 | etot = -13.2825374169192 -977000 ekin = 3.16994500357178 | erot = 2.19267118206454 | epot = -18.6451536028545 | etot = -13.2825374172182 -978000 ekin = 3.16742946522118 | erot = 2.21776877494467 | epot = -18.6677356576302 | etot = -13.2825374174643 -979000 ekin = 3.14804045998247 | erot = 2.25406876588806 | epot = -18.6846466435015 | etot = -13.282537417631 -980000 ekin = 3.11216367723466 | erot = 2.29776911466814 | epot = -18.6924702096109 | etot = -13.2825374177081 -981000 ekin = 3.06099215360332 | erot = 2.34569300138965 | epot = -18.6892225726894 | etot = -13.2825374176964 -982000 ekin = 2.99639965214887 | erot = 2.39544433518914 | epot = -18.6743814049394 | etot = -13.2825374176014 -983000 ekin = 2.92078844513084 | erot = 2.44547840887849 | epot = -18.6488042714436 | etot = -13.2825374174343 -984000 ekin = 2.83693459670618 | erot = 2.4950891273926 | epot = -18.6145611413098 | etot = -13.282537417211 -985000 ekin = 2.74783420133486 | erot = 2.54430433679905 | epot = -18.5746759550876 | etot = -13.2825374169537 -986000 ekin = 2.65654532109889 | erot = 2.59369131660279 | epot = -18.5327740543913 | etot = -13.2825374166896 -987000 ekin = 2.56602544086508 | erot = 2.64409904101799 | epot = -18.4926618983298 | etot = -13.2825374164468 -988000 ekin = 2.47897321649663 | erot = 2.69638105882724 | epot = -18.4578916915741 | etot = -13.2825374162503 -989000 ekin = 2.39763961716918 | erot = 2.75059396137744 | epot = -18.4307709947858 | etot = -13.2825374162392 -990000 ekin = 2.32368779821633 | erot = 2.80603342998527 | epot = -18.4122586443938 | etot = -13.2825374161922 -991000 ekin = 2.2582530149192 | erot = 2.86226671787586 | epot = -18.4030571490211 | etot = -13.282537416226 -992000 ekin = 2.20187988997662 | erot = 2.91825634939035 | epot = -18.4026736557096 | etot = -13.2825374163427 -993000 ekin = 2.15452775947043 | erot = 2.97231721293149 | epot = -18.4093823889398 | etot = -13.2825374165378 -994000 ekin = 2.11561176914432 | erot = 3.02214023523714 | epot = -18.4202894211813 | etot = -13.2825374167998 -995000 ekin = 2.08408161375424 | erot = 3.06489403643897 | epot = -18.4315130673008 | etot = -13.2825374171076 -996000 ekin = 2.05854312749319 | erot = 3.09743221500535 | epot = -18.4385127599264 | etot = -13.2825374174279 -997000 ekin = 2.03742523569505 | erot = 3.11662356420229 | epot = -18.4365862176148 | etot = -13.2825374177175 -998000 ekin = 2.01918449064732 | erot = 3.11978989603429 | epot = -18.42151180461 | etot = -13.2825374179284 -999000 ekin = 2.00252382621622 | erot = 3.10518925481745 | epot = -18.390250499052 | etot = -13.2825374180184 -1000000 ekin = 1.98658902577819 | erot = 3.07244217845672 | epot = -18.3415686221954 | etot = -13.2825374179605 - 1000000 0.088292846 -1.1874188 0.041070751 -1.0221862 -7.1515284e-05 -Loop time of 31.7925 on 1 procs for 1000000 steps with 16 atoms - -Performance: 27176.198 tau/day, 31453.933 timesteps/s -99.5% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 28.401 | 28.401 | 28.401 | 0.0 | 89.33 -Bond | 0.86019 | 0.86019 | 0.86019 | 0.0 | 2.71 -Neigh | 0.00018 | 0.00018 | 0.00018 | 0.0 | 0.00 -Comm | 0.16311 | 0.16311 | 0.16311 | 0.0 | 0.51 -Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 -Modify | 2.1003 | 2.1003 | 2.1003 | 0.0 | 6.61 -Other | | 0.2673 | | | 0.84 - -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: 93 ave 93 max 93 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 93 -Ave neighs/atom = 5.8125 -Ave special neighs/atom = 3.75 -Neighbor list builds = 6 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:31 diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.4 b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.4 deleted file mode 100644 index 8a3a723a1e..0000000000 --- a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.4 +++ /dev/null @@ -1,1174 +0,0 @@ -LAMMPS (30 Oct 2019) -variable number equal 4 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex4 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - special bonds CPU = 0.000281 secs - read_data CPU = 0.003043 secs - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxRNA2 bond interactions - FENE backbone -bond_style oxrna2/fene -bond_coeff * 2.0 0.25 0.761070781051 - -# oxRNA2 pair interactions -pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh - -pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 -pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 -pair_coeff * * oxrna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 3 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 -pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 -pair_coeff * * oxrna2/dh ${T} 0.5 1.02455 -pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 - -# NVE ensemble -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/dot -fix 1 all nve/asphere - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f" - -run 1000000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.3015 - ghost atom cutoff = 3.3015 - binsize = 1.65075, bins = 25 25 25 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxrna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxrna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxrna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxrna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxrna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxrna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -0 ekin = 0 | erot = 0 | epot = -13.282537590974 | etot = -13.282537590974 -Per MPI rank memory allocation (min/avg/max) = 7.755 | 7.937 | 8.119 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -0.84341458 0.013255977 -0.8301586 -2.0169485e-05 -1000 ekin = 0.00448503054655829 | erot = 0.00825381229599554 | epot = -13.2952764343121 | etot = -13.2825375914696 -2000 ekin = 0.0179027901180383 | erot = 0.0327684151333158 | epot = -13.333208796773 | etot = -13.2825375915216 -3000 ekin = 0.0401478317723388 | erot = 0.0728240143062734 | epot = -13.3955094376812 | etot = -13.2825375916026 -4000 ekin = 0.0710654348932012 | erot = 0.127292706282676 | epot = -13.4808957328803 | etot = -13.2825375917044 -5000 ekin = 0.110480309743627 | erot = 0.194739074279345 | epot = -13.58775697584 | etot = -13.282537591817 -6000 ekin = 0.158231230694386 | erot = 0.273546913858364 | epot = -13.7143157364821 | etot = -13.2825375919294 -7000 ekin = 0.214206450831694 | erot = 0.362058396900661 | epot = -13.8588024397635 | etot = -13.2825375920312 -8000 ekin = 0.27837411184999 | erot = 0.458709556671591 | epot = -14.0196212606354 | etot = -13.2825375921138 -9000 ekin = 0.350802094030117 | erot = 0.562145629087582 | epot = -14.1954853152897 | etot = -13.282537592172 -10000 ekin = 0.431663021447632 | erot = 0.671302139461542 | epot = -14.3855027531133 | etot = -13.2825375922041 -11000 ekin = 0.521222365620092 | erot = 0.785442646223518 | epot = -14.5892026040564 | etot = -13.2825375922128 -12000 ekin = 0.619810398735201 | erot = 0.90415088836544 | epot = -14.8064988793047 | etot = -13.2825375922041 -13000 ekin = 0.727781531798581 | erot = 1.02728222251184 | epot = -15.0376013464965 | etot = -13.2825375921861 -14000 ekin = 0.845466747659119 | erot = 1.15488520186341 | epot = -15.2828895416906 | etot = -13.2825375921681 -15000 ekin = 0.973515286429056 | erot = 1.28640002432427 | epot = -15.5424529041403 | etot = -13.282537593387 -16000 ekin = 1.12323013751051 | erot = 1.4038749539854 | epot = -15.8096426839246 | etot = -13.2825375924286 -17000 ekin = 1.29769272832575 | erot = 1.51347784068601 | epot = -16.0937081607386 | etot = -13.2825375917268 -18000 ekin = 1.48565191084472 | erot = 1.63592970999597 | epot = -16.4041192134335 | etot = -13.2825375925929 -19000 ekin = 1.66750911163292 | erot = 1.77940241938649 | epot = -16.7294491246356 | etot = -13.2825375936162 -20000 ekin = 1.84148924290367 | erot = 1.93695511183614 | epot = -17.0609819484045 | etot = -13.2825375936647 -21000 ekin = 2.02307741366106 | erot = 2.09844265792887 | epot = -17.4040576653927 | etot = -13.2825375938028 -22000 ekin = 2.21183606977167 | erot = 2.26260708947227 | epot = -17.7569807531574 | etot = -13.2825375939135 -23000 ekin = 2.40735468792923 | erot = 2.42817202047232 | epot = -18.1180643024984 | etot = -13.2825375940969 -24000 ekin = 2.60896890448811 | erot = 2.59357882573777 | epot = -18.4850853245068 | etot = -13.2825375942809 -25000 ekin = 2.815801354773 | erot = 2.75706655666979 | epot = -18.8554055059558 | etot = -13.282537594513 -26000 ekin = 3.02680083558447 | erot = 2.91667946897181 | epot = -19.2260178993261 | etot = -13.2825375947698 -27000 ekin = 3.24067707260278 | erot = 3.07027299756425 | epot = -19.5934876652165 | etot = -13.2825375950495 -28000 ekin = 3.45601412953551 | erot = 3.21560615187967 | epot = -19.9541578767284 | etot = -13.2825375953133 -29000 ekin = 3.67136830813179 | erot = 3.35037905822876 | epot = -20.3042849619982 | etot = -13.2825375956377 -30000 ekin = 3.88476027224393 | erot = 3.47208481891771 | epot = -20.6393826871844 | etot = -13.2825375960227 -31000 ekin = 4.09387957878907 | erot = 3.57821385031972 | epot = -20.9546310254505 | etot = -13.2825375963417 -32000 ekin = 4.2966218534583 | erot = 3.6664860653108 | epot = -21.2456455154184 | etot = -13.2825375966493 -33000 ekin = 4.49089153394099 | erot = 3.73482555362516 | epot = -21.5082546845017 | etot = -13.2825375969356 -34000 ekin = 4.67464118182325 | erot = 3.78142516888949 | epot = -21.7386039479011 | etot = -13.2825375971883 -35000 ekin = 4.84586411782109 | erot = 3.80480460777856 | epot = -21.9332063229965 | etot = -13.2825375973968 -36000 ekin = 5.0027094048744 | erot = 3.80394535032719 | epot = -22.0891923527598 | etot = -13.2825375975582 -37000 ekin = 5.14355281474345 | erot = 3.77833709530338 | epot = -22.2044275077127 | etot = -13.2825375976659 -38000 ekin = 5.26699752588952 | erot = 3.72801268545681 | epot = -22.2775478090603 | etot = -13.282537597714 -39000 ekin = 5.37191151713971 | erot = 3.65359747923658 | epot = -22.3080465940747 | etot = -13.2825375976984 -40000 ekin = 5.45746010972539 | erot = 3.55633701588603 | epot = -22.2963347232318 | etot = -13.2825375976204 -41000 ekin = 5.52312188621432 | erot = 3.43809872369872 | epot = -22.2437582073857 | etot = -13.2825375974727 -42000 ekin = 5.56872044212123 | erot = 3.3013527933319 | epot = -22.1526108327172 | etot = -13.2825375972641 -43000 ekin = 5.59443660083054 | erot = 3.14910305123766 | epot = -22.0260772490709 | etot = -13.2825375970027 -44000 ekin = 5.60078634437832 | erot = 2.98477133565166 | epot = -21.8680952767313 | etot = -13.2825375967014 -45000 ekin = 5.58859564323475 | erot = 2.81204277265363 | epot = -21.6831760122637 | etot = -13.2825375963753 -46000 ekin = 5.55896198288938 | erot = 2.6346956216755 | epot = -21.4761952006028 | etot = -13.2825375960379 -47000 ekin = 5.51320424222089 | erot = 2.45646420183095 | epot = -21.2522060397504 | etot = -13.2825375956985 -48000 ekin = 5.45280176988658 | erot = 2.28095947573165 | epot = -21.0162988409789 | etot = -13.2825375953606 -49000 ekin = 5.37933239946777 | erot = 2.11161440403301 | epot = -20.7734843985466 | etot = -13.2825375950459 -50000 ekin = 5.29440598595322 | erot = 1.95156309993227 | epot = -20.5285066806364 | etot = -13.2825375947509 -51000 ekin = 5.19960275040365 | erot = 1.80366343983081 | epot = -20.2858037847169 | etot = -13.2825375944825 -52000 ekin = 5.09244091535893 | erot = 1.66034071449528 | epot = -20.0353192196147 | etot = -13.2825375897605 -53000 ekin = 5.00219098599359 | erot = 1.54003539006203 | epot = -19.8247639698989 | etot = -13.2825375938433 -54000 ekin = 4.9005832952689 | erot = 1.45132465506065 | epot = -19.6344455614694 | etot = -13.2825376111398 -55000 ekin = 4.70838087935279 | erot = 1.38368494594859 | epot = -19.374603433669 | etot = -13.2825376083676 -56000 ekin = 4.44064498303654 | erot = 1.42525549496225 | epot = -19.1484380668512 | etot = -13.2825375888524 -57000 ekin = 4.28012764787381 | erot = 1.59067222265449 | epot = -19.1533374833608 | etot = -13.2825376128325 -58000 ekin = 4.17606446205197 | erot = 1.69269591419354 | epot = -19.1512979674153 | etot = -13.2825375911698 -59000 ekin = 4.06748012934537 | erot = 1.75788112721229 | epot = -19.107898847714 | etot = -13.2825375911564 -60000 ekin = 3.95448823476477 | erot = 1.84391663061692 | epot = -19.0809424565338 | etot = -13.2825375911521 -61000 ekin = 3.83840387031379 | erot = 1.95003019237122 | epot = -19.0709716537089 | etot = -13.2825375910239 -62000 ekin = 3.72130809963139 | erot = 2.0750170389528 | epot = -19.0788627296236 | etot = -13.2825375910394 -63000 ekin = 3.60440089033071 | erot = 2.21773397929691 | epot = -19.1046724606766 | etot = -13.282537591049 -64000 ekin = 3.4889862142993 | erot = 2.37695650761868 | epot = -19.148480312971 | etot = -13.282537591053 -65000 ekin = 3.37647880025376 | erot = 2.55140907448341 | epot = -19.2104254657956 | etot = -13.2825375910584 -66000 ekin = 3.26833067403449 | erot = 2.73974236804954 | epot = -19.2906106331586 | etot = -13.2825375910746 -67000 ekin = 3.16594788215649 | erot = 2.94047174698095 | epot = -19.388957220252 | etot = -13.2825375911146 -68000 ekin = 3.0706053161234 | erot = 3.15188029478479 | epot = -19.5050232021006 | etot = -13.2825375911924 -69000 ekin = 2.98334905059876 | erot = 3.37190853325425 | epot = -19.6377951751748 | etot = -13.2825375913218 -70000 ekin = 2.90492955397934 | erot = 3.59802295152821 | epot = -19.7854900970212 | etot = -13.2825375915136 -71000 ekin = 2.8357237632926 | erot = 3.82715608397267 | epot = -19.9454174390302 | etot = -13.282537591765 -72000 ekin = 2.77568510799032 | erot = 4.05569348668108 | epot = -20.1139161867756 | etot = -13.2825375921042 -73000 ekin = 2.72437405649554 | erot = 4.27929863267833 | epot = -20.2862102816544 | etot = -13.2825375924805 -74000 ekin = 2.68098943200971 | erot = 4.49340310246777 | epot = -20.4569301273593 | etot = -13.2825375928818 -75000 ekin = 2.64445309406174 | erot = 4.69339307185924 | epot = -20.6203837591928 | etot = -13.2825375932718 -76000 ekin = 2.6135541520603 | erot = 4.87501053155987 | epot = -20.7711022772319 | etot = -13.2825375936117 -77000 ekin = 2.58710084062325 | erot = 5.03478939171986 | epot = -20.9044278262174 | etot = -13.2825375938743 -78000 ekin = 2.56403853914047 | erot = 5.17029283960992 | epot = -21.0168689727791 | etot = -13.2825375940288 -79000 ekin = 2.54361120788205 | erot = 5.28037161018718 | epot = -21.1065204121483 | etot = -13.2825375940791 -80000 ekin = 2.52540527324235 | erot = 5.36512720853055 | epot = -21.1730700758027 | etot = -13.2825375940298 -81000 ekin = 2.50929384303282 | erot = 5.42576598242984 | epot = -21.2175974194024 | etot = -13.2825375939398 -82000 ekin = 2.49524917644569 | erot = 5.46414530531101 | epot = -21.2419320755729 | etot = -13.2825375938162 -83000 ekin = 2.48334269593095 | erot = 5.4824203292205 | epot = -21.2483006188452 | etot = -13.2825375936938 -84000 ekin = 2.47365997802566 | erot = 5.48271691205612 | epot = -21.2389144836699 | etot = -13.2825375935881 -85000 ekin = 2.46626808184741 | erot = 5.46691083839012 | epot = -21.2157165137403 | etot = -13.2825375935028 -86000 ekin = 2.46123154184209 | erot = 5.43653398177587 | epot = -21.1803031170847 | etot = -13.2825375934667 -87000 ekin = 2.45852093879021 | erot = 5.39265692383558 | epot = -21.1337154560128 | etot = -13.282537593387 -88000 ekin = 2.45840646060141 | erot = 5.33627030736318 | epot = -21.0772143612568 | etot = -13.2825375932922 -89000 ekin = 2.46146480126854 | erot = 5.26838646846911 | epot = -21.012388863175 | etot = -13.2825375934373 -90000 ekin = 2.46773177835907 | erot = 5.18930366181577 | epot = -20.9395730335201 | etot = -13.2825375933453 -91000 ekin = 2.47726011905689 | erot = 5.09951749277907 | epot = -20.8593152050603 | etot = -13.2825375932243 -92000 ekin = 2.4907426196288 | erot = 5.00022791911722 | epot = -20.7735081318261 | etot = -13.2825375930801 -93000 ekin = 2.50902833057334 | erot = 4.89281259013229 | epot = -20.6843785136299 | etot = -13.2825375929243 -94000 ekin = 2.53301288183049 | erot = 4.77876912035663 | epot = -20.5943195949551 | etot = -13.282537592768 -95000 ekin = 2.56354598704884 | erot = 4.6596420581637 | epot = -20.5057256378358 | etot = -13.2825375926232 -96000 ekin = 2.60133194738592 | erot = 4.53693642149458 | epot = -20.4208059613811 | etot = -13.2825375925006 -97000 ekin = 2.6468471253709 | erot = 4.41204173729102 | epot = -20.341426455067 | etot = -13.2825375924051 -98000 ekin = 2.70029551800313 | erot = 4.28619503995253 | epot = -20.2690281502933 | etot = -13.2825375923376 -99000 ekin = 2.76159183076374 | erot = 4.1604816375425 | epot = -20.2046110606011 | etot = -13.2825375922949 -100000 ekin = 2.83036874776577 | erot = 4.0358752301046 | epot = -20.1487815701413 | etot = -13.2825375922709 -101000 ekin = 2.90599845693998 | erot = 3.9133007754067 | epot = -20.101836824607 | etot = -13.2825375922603 -102000 ekin = 2.98761606367611 | erot = 3.79369343963891 | epot = -20.0638470955759 | etot = -13.2825375922608 -103000 ekin = 3.07413620026815 | erot = 3.67802597580122 | epot = -20.0346997683425 | etot = -13.2825375922731 -104000 ekin = 3.16426099663664 | erot = 3.5672897363664 | epot = -20.0140883253055 | etot = -13.2825375923024 -105000 ekin = 3.25648344622817 | erot = 3.46242766269347 | epot = -20.0014487012771 | etot = -13.2825375923554 -106000 ekin = 3.34909407537385 | erot = 3.36423261094233 | epot = -19.995864278755 | etot = -13.2825375924388 -107000 ekin = 3.44019930697686 | erot = 3.27323316283083 | epot = -19.9959700623653 | etot = -13.2825375925576 -108000 ekin = 3.52775814523643 | erot = 3.18959025645848 | epot = -19.9998859944077 | etot = -13.2825375927128 -109000 ekin = 3.6096400910426 | erot = 3.11302339299944 | epot = -20.005201076944 | etot = -13.282537592902 -110000 ekin = 3.6837038852456 | erot = 3.04277828887611 | epot = -20.0090197672392 | etot = -13.2825375931175 -111000 ekin = 3.74789440567239 | erot = 2.97764201100065 | epot = -20.008074010021 | etot = -13.2825375933479 -112000 ekin = 3.80035415830488 | erot = 2.91600823448545 | epot = -19.998899986368 | etot = -13.2825375935777 -113000 ekin = 3.83954489146462 | erot = 2.8559933088985 | epot = -19.9780757941509 | etot = -13.2825375937878 -114000 ekin = 3.86437452036879 | erot = 2.79560177874322 | epot = -19.9425138930679 | etot = -13.2825375939559 -115000 ekin = 3.87432139555512 | erot = 2.7329343736022 | epot = -19.8897933632162 | etot = -13.2825375940589 -116000 ekin = 3.86954570193501 | erot = 2.66642221950647 | epot = -19.8185055155167 | etot = -13.2825375940752 -117000 ekin = 3.85097050791437 | erot = 2.59505981730791 | epot = -19.7285679191994 | etot = -13.2825375939772 -118000 ekin = 3.82031843896425 | erot = 2.5186641606976 | epot = -19.6215201934443 | etot = -13.2825375937824 -119000 ekin = 3.78008379969966 | erot = 2.43788144963801 | epot = -19.5005028428247 | etot = -13.282537593487 -120000 ekin = 3.73339325084474 | erot = 2.35417060362146 | epot = -19.3701014475778 | etot = -13.2825375931116 -121000 ekin = 3.68379362023552 | erot = 2.26974086129434 | epot = -19.2360720742189 | etot = -13.282537592689 -122000 ekin = 3.63497633455493 | erot = 2.187331073511 | epot = -19.1048450003246 | etot = -13.2825375922586 -123000 ekin = 3.59047168903083 | erot = 2.10992442969239 | epot = -18.9829337105828 | etot = -13.2825375918596 -124000 ekin = 3.55336069064751 | erot = 2.04044947797503 | epot = -18.8763477601473 | etot = -13.2825375915248 -125000 ekin = 3.52605275648501 | erot = 1.98151529341901 | epot = -18.7901056411792 | etot = -13.2825375912752 -126000 ekin = 3.51088386083619 | erot = 1.93492307727733 | epot = -18.7283445290526 | etot = -13.2825375909391 -127000 ekin = 3.51016542665117 | erot = 1.90135594382251 | epot = -18.6940589614207 | etot = -13.282537590947 -128000 ekin = 3.52366007691443 | erot = 1.88146923500183 | epot = -18.6876669021169 | etot = -13.2825375902006 -129000 ekin = 3.52804447870926 | erot = 1.87939379818771 | epot = -18.6899759099317 | etot = -13.2825376330347 -130000 ekin = 3.3912172753683 | erot = 1.9537535440301 | epot = -18.6275084102333 | etot = -13.2825375908349 -131000 ekin = 3.51597185423426 | erot = 2.06600773707507 | epot = -18.8645172230942 | etot = -13.2825376317848 -132000 ekin = 3.65680948155317 | erot = 2.09675964820366 | epot = -19.0361067214645 | etot = -13.2825375917077 -133000 ekin = 3.7826089844419 | erot = 2.11778864665351 | epot = -19.1829352240661 | etot = -13.2825375929707 -134000 ekin = 3.90291219401812 | erot = 2.13993246768579 | epot = -19.3253822549305 | etot = -13.2825375932266 -135000 ekin = 4.01307253292161 | erot = 2.16317596346837 | epot = -19.4587860898094 | etot = -13.2825375934194 -136000 ekin = 4.10942813981098 | erot = 2.18779054238556 | epot = -19.5797562757542 | etot = -13.2825375935576 -137000 ekin = 4.18918244084745 | erot = 2.21413018926333 | epot = -19.6858502237394 | etot = -13.2825375936286 -138000 ekin = 4.2505518072554 | erot = 2.24252417705063 | epot = -19.7756135779478 | etot = -13.2825375936417 -139000 ekin = 4.29264193993074 | erot = 2.27334414892585 | epot = -19.8485236824507 | etot = -13.2825375935941 -140000 ekin = 4.3154298106947 | erot = 2.30704736065629 | epot = -19.9050147648385 | etot = -13.2825375934876 -141000 ekin = 4.31969657449578 | erot = 2.34420108979774 | epot = -19.9464352576252 | etot = -13.2825375933317 -142000 ekin = 4.30689625825177 | erot = 2.38546661972142 | epot = -19.9749004711159 | etot = -13.2825375931427 -143000 ekin = 4.27897643633862 | erot = 2.43154322469966 | epot = -19.9930572539773 | etot = -13.282537592939 -144000 ekin = 4.23817759048806 | erot = 2.48305254316461 | epot = -20.0037677263992 | etot = -13.2825375927466 -145000 ekin = 4.18683687366753 | erot = 2.54040585524244 | epot = -20.009780321492 | etot = -13.2825375925821 -146000 ekin = 4.12722437776044 | erot = 2.60369949546926 | epot = -20.0134614656893 | etot = -13.2825375924596 -147000 ekin = 4.06142641942185 | erot = 2.67262771534978 | epot = -20.0165917271585 | etot = -13.2825375923869 -148000 ekin = 3.99128035690908 | erot = 2.74643868481997 | epot = -20.020256634094 | etot = -13.282537592365 -149000 ekin = 3.91835859675011 | erot = 2.82393987441806 | epot = -20.0248360635573 | etot = -13.2825375923891 -150000 ekin = 3.84399502540833 | erot = 2.90355368904256 | epot = -20.0300863068997 | etot = -13.2825375924488 -151000 ekin = 3.76934462696621 | erot = 2.98342057410539 | epot = -20.0353027936016 | etot = -13.28253759253 -152000 ekin = 3.69546503896268 | erot = 3.06154297168208 | epot = -20.0395456032601 | etot = -13.2825375926153 -153000 ekin = 3.62340677772804 | erot = 3.13595781467784 | epot = -20.0419021850934 | etot = -13.2825375926875 -154000 ekin = 3.55429442921638 | erot = 3.20491770297356 | epot = -20.0417497249215 | etot = -13.2825375927316 -155000 ekin = 3.48935808553542 | erot = 3.267033764948 | epot = -20.0389294432276 | etot = -13.2825375927442 -156000 ekin = 3.42995719397451 | erot = 3.32146386703958 | epot = -20.0339586537004 | etot = -13.2825375926863 -157000 ekin = 3.37758377439308 | erot = 3.3680769357291 | epot = -20.0281983027503 | etot = -13.2825375926282 -158000 ekin = 3.32977839475207 | erot = 3.40502394976649 | epot = -20.0173399361884 | etot = -13.2825375916698 -159000 ekin = 3.28790229188182 | erot = 3.43232801111001 | epot = -20.0027678906269 | etot = -13.2825375876351 -160000 ekin = 3.28279951728226 | erot = 3.4645745488256 | epot = -20.0299116571476 | etot = -13.2825375910398 -161000 ekin = 3.29006841785755 | erot = 3.48756894666592 | epot = -20.060174952488 | etot = -13.2825375879645 -162000 ekin = 3.30320279764929 | erot = 3.5006454181618 | epot = -20.0863858038415 | etot = -13.2825375880305 -163000 ekin = 3.3268044536015 | erot = 3.5070397924055 | epot = -20.1163818341639 | etot = -13.2825375881569 -164000 ekin = 3.35978204864461 | erot = 3.50639799900104 | epot = -20.1487176359757 | etot = -13.2825375883301 -165000 ekin = 3.40052448161875 | erot = 3.49807859199056 | epot = -20.181140662133 | etot = -13.2825375885237 -166000 ekin = 3.44710440323471 | erot = 3.48135096319333 | epot = -20.2109929551299 | etot = -13.2825375887019 -167000 ekin = 3.49756483136592 | erot = 3.45565303648324 | epot = -20.2357554566773 | etot = -13.2825375888282 -168000 ekin = 3.55023572858368 | erot = 3.42084325030349 | epot = -20.2536165677586 | etot = -13.2825375888714 -169000 ekin = 3.60406985696714 | erot = 3.37750569995069 | epot = -20.2641131456955 | etot = -13.2825375887777 -170000 ekin = 3.41798406778751 | erot = 3.07782048145922 | epot = -19.778342066862 | etot = -13.2825375176153 -171000 ekin = 3.24552871157498 | erot = 2.73637390316101 | epot = -19.2644400103033 | etot = -13.2825373955674 -172000 ekin = 3.78367855050775 | erot = 3.07274537488996 | epot = -20.1389614956815 | etot = -13.2825375702838 -173000 ekin = 4.03457273059295 | erot = 3.18336469108423 | epot = -20.5004749222008 | etot = -13.2825375005236 -174000 ekin = 4.14002439985893 | erot = 3.16763893899956 | epot = -20.5902008391742 | etot = -13.2825375003158 -175000 ekin = 4.24061478727453 | erot = 3.15086312051272 | epot = -20.6740154078936 | etot = -13.2825375001064 -176000 ekin = 4.33750550891526 | erot = 3.13552610061259 | epot = -20.7555691095042 | etot = -13.2825374999763 -177000 ekin = 4.43118634626137 | erot = 3.12342668205163 | epot = -20.8371505282951 | etot = -13.2825374999821 -178000 ekin = 4.52112038535783 | erot = 3.11516996838801 | epot = -20.9188278538849 | etot = -13.282537500139 -179000 ekin = 4.60569122910417 | erot = 3.10997891303252 | epot = -20.998207642551 | etot = -13.2825375004143 -180000 ekin = 4.68248742105047 | erot = 3.1058753404107 | epot = -21.0709002621979 | etot = -13.2825375007368 -181000 ekin = 4.74885008880596 | erot = 3.10016969122731 | epot = -21.1315572810529 | etot = -13.2825375010196 -182000 ekin = 4.8025200424072 | erot = 3.09010778323257 | epot = -21.1751653268254 | etot = -13.2825375011856 -183000 ekin = 4.84185836209202 | erot = 3.07355401450771 | epot = -21.1979498780484 | etot = -13.2825375014487 -184000 ekin = 4.86305938218088 | erot = 3.04972947015888 | epot = -21.1953263537842 | etot = -13.2825375014444 -185000 ekin = 4.86484048379678 | erot = 3.01830532387275 | epot = -21.1656833089538 | etot = -13.2825375012843 -186000 ekin = 4.84781115921716 | erot = 2.97987576046156 | epot = -21.1102244206809 | etot = -13.2825375010021 -187000 ekin = 4.81357764335378 | erot = 2.93597501879657 | epot = -21.0320901627985 | etot = -13.2825375006482 -188000 ekin = 4.76439584097053 | erot = 2.8887503176224 | epot = -20.9356836588659 | etot = -13.282537500273 -189000 ekin = 4.70282021343345 | erot = 2.84056846871519 | epot = -20.8259261820667 | etot = -13.282537499918 -190000 ekin = 4.63141632940784 | erot = 2.79367442377921 | epot = -20.7076282527974 | etot = -13.2825374996104 -191000 ekin = 4.55257205219614 | erot = 2.74995133907631 | epot = -20.5850608906324 | etot = -13.28253749936 -192000 ekin = 4.4684144513739 | erot = 2.71080835143519 | epot = -20.461760301973 | etot = -13.2825374991639 -193000 ekin = 4.38080987485654 | erot = 2.67717312167521 | epot = -20.3405204955454 | etot = -13.2825374990136 -194000 ekin = 4.29140314493119 | erot = 2.64952891334815 | epot = -20.223469557183 | etot = -13.2825374989037 -195000 ekin = 4.20164846020117 | erot = 2.62793199519477 | epot = -20.1121179542326 | etot = -13.2825374988367 -196000 ekin = 4.11279973688578 | erot = 2.61197297306555 | epot = -20.0073102087732 | etot = -13.2825374988219 -197000 ekin = 4.02585897192346 | erot = 2.6006960732789 | epot = -19.9090925440713 | etot = -13.2825374988689 -198000 ekin = 3.94151021740631 | erot = 2.59254113732279 | epot = -19.8165888537068 | etot = -13.2825374989777 -199000 ekin = 3.8600892057151 | erot = 2.58539978552207 | epot = -19.7280264903664 | etot = -13.2825374991292 -200000 ekin = 3.78163650515432 | erot = 2.57685633277492 | epot = -19.641030337214 | etot = -13.2825374992847 -201000 ekin = 3.70604145366902 | erot = 2.56461316993936 | epot = -19.5531921230034 | etot = -13.2825374993951 -202000 ekin = 3.63323784111755 | erot = 2.54700321074615 | epot = -19.4627785512822 | etot = -13.2825374994185 -203000 ekin = 3.56337600429993 | erot = 2.52342549129483 | epot = -19.3693389949304 | etot = -13.2825374993357 -204000 ekin = 3.49690618989434 | erot = 2.49455276327548 | epot = -19.2739964523247 | etot = -13.2825374991549 -205000 ekin = 3.4345533876734 | erot = 2.46224574346295 | epot = -19.1793366300441 | etot = -13.2825374989078 -206000 ekin = 3.37721205721461 | erot = 2.42921548153362 | epot = -19.0889650373856 | etot = -13.2825374986374 -207000 ekin = 3.32580575275846 | erot = 2.39854397251164 | epot = -19.0068872236569 | etot = -13.2825374983868 -208000 ekin = 3.28114891016592 | erot = 2.3731881465479 | epot = -18.9368745549049 | etot = -13.2825374981911 -209000 ekin = 3.24383236357031 | erot = 2.35556506548857 | epot = -18.881934927133 | etot = -13.2825374980741 -210000 ekin = 3.21413821976384 | erot = 2.34727297364657 | epot = -18.8439486914573 | etot = -13.2825374980469 -211000 ekin = 3.1919920439607 | erot = 2.34895966766535 | epot = -18.8234892097349 | etot = -13.2825374981088 -212000 ekin = 3.17695628121283 | erot = 2.36032147203272 | epot = -18.8198152514957 | etot = -13.2825374982501 -213000 ekin = 3.16826455951627 | erot = 2.3802017195472 | epot = -18.8310037775173 | etot = -13.2825374984538 -214000 ekin = 3.16489343854745 | erot = 2.40676052174862 | epot = -18.8541914589943 | etot = -13.2825374986982 -215000 ekin = 3.16566474352266 | erot = 2.43769738040411 | epot = -18.8858996228842 | etot = -13.2825374989574 -216000 ekin = 3.16936807503371 | erot = 2.47051711067938 | epot = -18.922422684916 | etot = -13.2825374992029 -217000 ekin = 3.16266988026928 | erot = 2.47868467133945 | epot = -18.9238920507811 | etot = -13.2825374991723 -218000 ekin = 3.17835235865462 | erot = 2.45704329444748 | epot = -18.9179331413782 | etot = -13.2825374882761 -219000 ekin = 3.26524817202182 | erot = 2.48120766962804 | epot = -19.0289933444494 | etot = -13.2825375027995 -220000 ekin = 3.3108366379572 | erot = 2.50602061547593 | epot = -19.0993947418604 | etot = -13.2825374884273 -221000 ekin = 3.33748530919814 | erot = 2.52276996124463 | epot = -19.1427927588605 | etot = -13.2825374884177 -222000 ekin = 3.36243211589585 | erot = 2.53668587910087 | epot = -19.1816554833759 | etot = -13.2825374883791 -223000 ekin = 3.38541896904289 | erot = 2.54888617169885 | epot = -19.2168426290795 | etot = -13.2825374883378 -224000 ekin = 3.40625812508042 | erot = 2.56049920868685 | epot = -19.2492948220808 | etot = -13.2825374883136 -225000 ekin = 3.42484722909655 | erot = 2.57234499865789 | epot = -19.2797297160694 | etot = -13.2825374883149 -226000 ekin = 3.44121067431426 | erot = 2.5847203663376 | epot = -19.3084685289965 | etot = -13.2825374883446 -227000 ekin = 3.45552721377372 | erot = 2.59730386680816 | epot = -19.3353685689828 | etot = -13.2825374884009 -228000 ekin = 3.46810974282108 | erot = 2.60916931207508 | epot = -19.3598165433769 | etot = -13.2825374884807 -229000 ekin = 3.47932676313057 | erot = 2.61888809507148 | epot = -19.3807523467825 | etot = -13.2825374885804 -230000 ekin = 3.48948003513572 | erot = 2.62469570471801 | epot = -19.3967132285493 | etot = -13.2825374886956 -231000 ekin = 3.49867242979287 | erot = 2.62469374220123 | epot = -19.4059036608136 | etot = -13.2825374888195 -232000 ekin = 3.50671171842553 | erot = 2.61706130327851 | epot = -19.4063105106456 | etot = -13.2825374889415 -233000 ekin = 3.51309701132019 | erot = 2.60026316425614 | epot = -19.3958976646192 | etot = -13.2825374890429 -234000 ekin = 3.51712117494225 | erot = 2.57326085610047 | epot = -19.3729195201389 | etot = -13.2825374890961 -235000 ekin = 3.51809173982046 | erot = 2.53573892922922 | epot = -19.336368158117 | etot = -13.2825374890673 -236000 ekin = 3.51562949139228 | erot = 2.48833922691179 | epot = -19.2865062072283 | etot = -13.2825374889242 -237000 ekin = 3.50996386129181 | erot = 2.43285732073755 | epot = -19.2253586706778 | etot = -13.2825374886484 -238000 ekin = 3.50212794781223 | erot = 2.37232394343651 | epot = -19.1569893794947 | etot = -13.2825374882459 -239000 ekin = 3.49397580570105 | erot = 2.3108975006263 | epot = -19.0874107940784 | etot = -13.282537487751 -240000 ekin = 3.48799489984471 | erot = 2.25353771706539 | epot = -19.0240701041317 | etot = -13.2825374872216 -241000 ekin = 3.48694744152127 | erot = 2.20549386842306 | epot = -18.9749787966723 | etot = -13.2825374867279 -242000 ekin = 3.4934176974057 | erot = 2.17169223103266 | epot = -18.947647414778 | etot = -13.2825374863397 -243000 ekin = 3.50935803683896 | erot = 2.15612557817141 | epot = -18.9480211011254 | etot = -13.282537486115 -244000 ekin = 3.53571412219025 | erot = 2.16133426987283 | epot = -18.9795858781565 | etot = -13.2825374860934 -245000 ekin = 3.57218201231882 | erot = 2.18803987534321 | epot = -19.0427593739541 | etot = -13.2825374862921 -246000 ekin = 3.61712090977394 | erot = 2.23496626996872 | epot = -19.1346246664479 | etot = -13.2825374867053 -247000 ekin = 3.66762313707291 | erot = 2.29886938892395 | epot = -19.2490300132999 | etot = -13.282537487303 -248000 ekin = 3.71973304097767 | erot = 2.37479253662205 | epot = -19.3770630656317 | etot = -13.282537488032 -249000 ekin = 3.76879884759244 | erot = 2.45655776432051 | epot = -19.5078941007293 | etot = -13.2825374888163 -250000 ekin = 3.80993596354176 | erot = 2.5374803002976 | epot = -19.6299537534029 | etot = -13.2825374895636 -251000 ekin = 3.83856187827227 | erot = 2.6112453760505 | epot = -19.7323447444996 | etot = -13.2825374901768 -252000 ekin = 3.85094160348931 | erot = 2.67282602420732 | epot = -19.8063051182674 | etot = -13.2825374905708 -253000 ekin = 3.84466267221602 | erot = 2.71927370140011 | epot = -19.8464738643058 | etot = -13.2825374906897 -254000 ekin = 3.81895334833917 | erot = 2.75020964906172 | epot = -19.8517004879211 | etot = -13.2825374905202 -255000 ekin = 3.77477712370886 | erot = 2.76789565653784 | epot = -19.8252102703423 | etot = -13.2825374900956 -256000 ekin = 3.71467746908689 | erot = 2.7768542145932 | epot = -19.7740691731695 | etot = -13.2825374894894 -257000 ekin = 3.64239785971663 | erot = 2.78310854270393 | epot = -19.7080438912214 | etot = -13.2825374888008 -258000 ekin = 3.56234912667125 | erot = 2.79319020432275 | epot = -19.6380768191301 | etot = -13.2825374881361 -259000 ekin = 3.47902170398649 | erot = 2.81309489223277 | epot = -19.5746540838101 | etot = -13.2825374875908 -260000 ekin = 3.39644765746229 | erot = 2.84735592157313 | epot = -19.5263410662708 | etot = -13.2825374872354 -261000 ekin = 3.31779785755677 | erot = 2.89836390677638 | epot = -19.4986992514409 | etot = -13.2825374871077 -262000 ekin = 3.24516405277705 | erot = 2.96601202360051 | epot = -19.4937135635853 | etot = -13.2825374872077 -263000 ekin = 3.179546945306 | erot = 3.04771661067476 | epot = -19.5098010434848 | etot = -13.2825374875041 -264000 ekin = 3.12100159498149 | erot = 3.13875568824824 | epot = -19.5422947711671 | etot = -13.2825374879374 -265000 ekin = 3.06890996951173 | erot = 3.23291804297549 | epot = -19.5843655009186 | etot = -13.2825374884314 -266000 ekin = 3.02230555156918 | erot = 3.3233525253047 | epot = -19.6281955657826 | etot = -13.2825374889087 -267000 ekin = 2.98016989218907 | erot = 3.40345614747432 | epot = -19.6661635289706 | etot = -13.2825374893072 -268000 ekin = 2.94163501488653 | erot = 3.46763177350614 | epot = -19.6918042779846 | etot = -13.2825374895919 -269000 ekin = 2.90604069318559 | erot = 3.5117562623884 | epot = -19.7003344453572 | etot = -13.2825374897832 -270000 ekin = 2.87284037255953 | erot = 3.53329819601925 | epot = -19.688676058427 | etot = -13.2825374898482 -271000 ekin = 2.8415668881788 | erot = 3.53141495904858 | epot = -19.6555193370572 | etot = -13.2825374898299 -272000 ekin = 2.81169493920591 | erot = 3.50673144119824 | epot = -19.6009638701438 | etot = -13.2825374897396 -273000 ekin = 2.78262532285067 | erot = 3.46115906465187 | epot = -19.5263218770816 | etot = -13.282537489579 -274000 ekin = 2.75380981305629 | erot = 3.39781487150763 | epot = -19.4341621738888 | etot = -13.2825374893249 -275000 ekin = 2.7249735792436 | erot = 3.32097131771962 | epot = -19.3284823859411 | etot = -13.2825374889778 -276000 ekin = 2.6963100293489 | erot = 3.23585259467393 | epot = -19.2147001125781 | etot = -13.2825374885553 -277000 ekin = 2.66855210196835 | erot = 3.14826501869141 | epot = -19.0993546087612 | etot = -13.2825374881014 -278000 ekin = 2.64286719085315 | erot = 3.06403640806022 | epot = -18.9894410865903 | etot = -13.282537487677 -279000 ekin = 2.62061028223249 | erot = 2.98836162249181 | epot = -18.8915093920665 | etot = -13.2825374873422 -280000 ekin = 2.60303022005452 | erot = 2.92520891289514 | epot = -18.810776620089 | etot = -13.2825374871393 -281000 ekin = 2.59103448458187 | erot = 2.87693253510413 | epot = -18.7505045067671 | etot = -13.2825374870811 -282000 ekin = 2.58508390620669 | erot = 2.84417540765184 | epot = -18.7117968010092 | etot = -13.2825374871506 -283000 ekin = 2.58523135936813 | erot = 2.82606103956109 | epot = -18.6938298862392 | etot = -13.2825374873099 -284000 ekin = 2.59126091870129 | erot = 2.82059473157291 | epot = -18.6943931377889 | etot = -13.2825374875147 -285000 ekin = 2.60284631077899 | erot = 2.82514472712939 | epot = -18.7105285256372 | etot = -13.2825374877289 -286000 ekin = 2.61964775974011 | erot = 2.83687342635554 | epot = -18.7390586740297 | etot = -13.2825374879341 -287000 ekin = 2.6416789431732 | erot = 2.85285066093716 | epot = -18.7770670922847 | etot = -13.2825374881743 -288000 ekin = 2.6687167813734 | erot = 2.8702293010975 | epot = -18.8214835708707 | etot = -13.2825374883998 -289000 ekin = 2.69931643718338 | erot = 2.88698660757789 | epot = -18.8688405333582 | etot = -13.282537488597 -290000 ekin = 2.73194963658688 | erot = 2.90163654912622 | epot = -18.9161236744781 | etot = -13.282537488765 -291000 ekin = 2.76502957907631 | erot = 2.91324911168519 | epot = -18.9608161796562 | etot = -13.2825374888947 -292000 ekin = 2.79700561900786 | erot = 2.92149576190804 | epot = -19.0010388698871 | etot = -13.2825374889712 -293000 ekin = 2.82654239554868 | erot = 2.92669002283791 | epot = -19.0357699073648 | etot = -13.2825374889783 -294000 ekin = 2.85272969462551 | erot = 2.92951972788748 | epot = -19.064786911459 | etot = -13.282537488946 -295000 ekin = 2.87508597590273 | erot = 2.9311082644752 | epot = -19.0887317291887 | etot = -13.2825374888108 -296000 ekin = 2.8937804752686 | erot = 2.93349300132756 | epot = -19.1098109651871 | etot = -13.2825374885909 -297000 ekin = 2.90976516785128 | erot = 2.93912517174271 | epot = -19.1314278279134 | etot = -13.2825374883194 -298000 ekin = 2.92469477926885 | erot = 2.95047845944604 | epot = -19.1577107267523 | etot = -13.2825374880374 -299000 ekin = 2.94065805823525 | erot = 2.96967690612477 | epot = -19.192872452154 | etot = -13.282537487794 -300000 ekin = 2.95980003469444 | erot = 2.99812642991887 | epot = -19.2404639522491 | etot = -13.2825374876358 -301000 ekin = 2.9839127297722 | erot = 3.03621252497576 | epot = -19.3026627423455 | etot = -13.2825374875976 -302000 ekin = 3.01408971368584 | erot = 3.08312901017938 | epot = -19.3797562115566 | etot = -13.2825374876914 -303000 ekin = 3.05053302665562 | erot = 3.13689255668877 | epot = -19.4699630712467 | etot = -13.2825374879023 -304000 ekin = 3.08584972584791 | erot = 3.19556015973973 | epot = -19.563947375247 | etot = -13.2825374896594 -305000 ekin = 3.11890909070429 | erot = 3.26281224727038 | epot = -19.6642588266134 | etot = -13.2825374886387 -306000 ekin = 3.16699270587699 | erot = 3.33070506272307 | epot = -19.7802352601689 | etot = -13.2825374915688 -307000 ekin = 3.22023032257454 | erot = 3.3799777181521 | epot = -19.8827455298078 | etot = -13.2825374890812 -308000 ekin = 3.2726873966337 | erot = 3.41969099128558 | epot = -19.974915877149 | etot = -13.2825374892298 -309000 ekin = 3.32280425481262 | erot = 3.44976402097258 | epot = -20.0551057651207 | etot = -13.2825374893356 -310000 ekin = 3.36903652740989 | erot = 3.46970323071698 | epot = -20.1212772475628 | etot = -13.282537489436 -311000 ekin = 3.40972253534481 | erot = 3.47940229945176 | epot = -20.1716623243629 | etot = -13.2825374895663 -312000 ekin = 3.44308129109209 | erot = 3.47898447383071 | epot = -20.2046032544282 | etot = -13.2825374895054 -313000 ekin = 3.46879202758971 | erot = 3.47087869841085 | epot = -20.2222082156542 | etot = -13.2825374896536 -314000 ekin = 3.48565385463582 | erot = 3.45582059749585 | epot = -20.2240119419411 | etot = -13.2825374898094 -315000 ekin = 3.49216313291107 | erot = 3.43373104095289 | epot = -20.2084316637861 | etot = -13.2825374899221 -316000 ekin = 3.4873621330349 | erot = 3.4048256725594 | epot = -20.1747252955317 | etot = -13.2825374899373 -317000 ekin = 3.4699413250759 | erot = 3.36841330847627 | epot = -20.1208921250426 | etot = -13.2825374914904 -318000 ekin = 3.43614022048349 | erot = 3.32066657788322 | epot = -20.0393442896741 | etot = -13.2825374913073 -319000 ekin = 3.38694293952412 | erot = 3.26364910698136 | epot = -19.933129537441 | etot = -13.2825374909355 -320000 ekin = 3.32506744212997 | erot = 3.20113650606391 | epot = -19.8087414386369 | etot = -13.282537490443 -321000 ekin = 3.25415482891508 | erot = 3.13766117543029 | epot = -19.6743534942649 | etot = -13.2825374899195 -322000 ekin = 3.17813669787313 | erot = 3.07780020747427 | epot = -19.5384743947971 | etot = -13.2825374894497 -323000 ekin = 3.10066688251982 | erot = 3.0254908818081 | epot = -19.4086952534143 | etot = -13.2825374890864 -324000 ekin = 3.02479637479388 | erot = 2.98355122494391 | epot = -19.2908850885811 | etot = -13.2825374888433 -325000 ekin = 2.95294332411383 | erot = 2.95347420684896 | epot = -19.1889550196676 | etot = -13.2825374887048 -326000 ekin = 2.88706743997792 | erot = 2.93544936652566 | epot = -19.1050542951497 | etot = -13.2825374886462 -327000 ekin = 2.82887581624799 | erot = 2.92851219862454 | epot = -19.0399255035216 | etot = -13.2825374886491 -328000 ekin = 2.77990830068301 | erot = 2.93074772300687 | epot = -18.9931935123953 | etot = -13.2825374887054 -329000 ekin = 2.74145002280153 | erot = 2.9395401663855 | epot = -18.9635276779975 | etot = -13.2825374888105 -330000 ekin = 2.71432845550434 | erot = 2.95189909643542 | epot = -18.948765040893 | etot = -13.2825374889532 -331000 ekin = 2.69870867087714 | erot = 2.96486608415688 | epot = -18.9461122441487 | etot = -13.2825374891147 -332000 ekin = 2.69398517732769 | erot = 2.97593512180702 | epot = -18.9524577884083 | etot = -13.2825374892736 -333000 ekin = 2.69881348537541 | erot = 2.98337443171444 | epot = -18.9647254065019 | etot = -13.282537489412 -334000 ekin = 2.71127609678388 | erot = 2.98637176000176 | epot = -18.9801853463025 | etot = -13.2825374895168 -335000 ekin = 2.72916096429869 | erot = 2.9850116550983 | epot = -18.9967101089713 | etot = -13.2825374895743 -336000 ekin = 2.75032164400772 | erot = 2.98016551096382 | epot = -19.0130246445397 | etot = -13.2825374895682 -337000 ekin = 2.77304615866046 | erot = 2.97336445321142 | epot = -19.0289481013616 | etot = -13.2825374894897 -338000 ekin = 2.79631213711493 | erot = 2.96664518651861 | epot = -19.0454948129846 | etot = -13.2825374893511 -339000 ekin = 2.81982513095444 | erot = 2.96230352229829 | epot = -19.0646661424439 | etot = -13.2825374891912 -340000 ekin = 2.84381599358321 | erot = 2.96250923740585 | epot = -19.0888627200581 | etot = -13.282537489069 -341000 ekin = 2.86861716322387 | erot = 2.96879944354266 | epot = -19.1199540958289 | etot = -13.2825374890623 -342000 ekin = 2.8942330530774 | erot = 2.9815983091965 | epot = -19.1583688514559 | etot = -13.282537489182 -343000 ekin = 2.92230469127694 | erot = 3.00151195978259 | epot = -19.2063541396131 | etot = -13.2825374885536 -344000 ekin = 2.95328542679254 | erot = 3.02739469587761 | epot = -19.263217611886 | etot = -13.2825374892158 -345000 ekin = 2.98288076792924 | erot = 3.0539773023115 | epot = -19.319395560126 | etot = -13.2825374898853 -346000 ekin = 3.00683622806662 | erot = 3.07579634903604 | epot = -19.3651700675394 | etot = -13.2825374904367 -347000 ekin = 3.02168203920098 | erot = 3.08832269782129 | epot = -19.3925422278017 | etot = -13.2825374907794 -348000 ekin = 3.02528371459624 | erot = 3.08873432783917 | epot = -19.3965555333216 | etot = -13.2825374908862 -349000 ekin = 3.01708434472178 | erot = 3.07610751269672 | epot = -19.3757293482069 | etot = -13.2825374907884 -350000 ekin = 2.99803087494797 | erot = 3.05108999688778 | epot = -19.3316583623806 | etot = -13.2825374905448 -351000 ekin = 2.97033325354683 | erot = 3.0153936212866 | epot = -19.2682643650312 | etot = -13.2825374901978 -352000 ekin = 2.9375545389088 | erot = 2.97175102427437 | epot = -19.1918430530028 | etot = -13.2825374898196 -353000 ekin = 2.90330530002109 | erot = 2.9229126111419 | epot = -19.1087554005707 | etot = -13.2825374894077 -354000 ekin = 2.87126755833817 | erot = 2.8717032112567 | epot = -19.0255082585642 | etot = -13.2825374889693 -355000 ekin = 2.8452063966084 | erot = 2.82119115452554 | epot = -18.9489350396508 | etot = -13.2825374885168 -356000 ekin = 2.8287863971617 | erot = 2.77463213289955 | epot = -18.8859560181414 | etot = -13.2825374880802 -357000 ekin = 2.82589501110838 | erot = 2.73507904234315 | epot = -18.8435115424251 | etot = -13.2825374889736 -358000 ekin = 2.83567543256236 | erot = 2.69990343571512 | epot = -18.8181163574533 | etot = -13.2825374891758 -359000 ekin = 2.85413863003171 | erot = 2.66477535390693 | epot = -18.8014514734629 | etot = -13.2825374895243 -360000 ekin = 2.87797108635789 | erot = 2.62716069413247 | epot = -18.7876692705243 | etot = -13.2825374900339 -361000 ekin = 2.90295419334349 | erot = 2.58324525246655 | epot = -18.7687369364383 | etot = -13.2825374906282 -362000 ekin = 2.92446718933245 | erot = 2.52862237257584 | epot = -18.7356270530339 | etot = -13.2825374911256 -363000 ekin = 2.93848759933288 | erot = 2.4598916464099 | epot = -18.6809167370418 | etot = -13.282537491299 -364000 ekin = 2.94271150164537 | erot = 2.37661313123448 | epot = -18.6018621239963 | etot = -13.2825374911165 -365000 ekin = 2.93600170081407 | erot = 2.28250131434272 | epot = -18.5010405056271 | etot = -13.2825374904703 -366000 ekin = 2.91934189957468 | erot = 2.18525996401723 | epot = -18.3871393531676 | etot = -13.2825374895757 -367000 ekin = 2.89548895825523 | erot = 2.09468885645295 | epot = -18.272715303391 | etot = -13.2825374886828 -368000 ekin = 2.86763306547941 | erot = 2.02026878405696 | epot = -18.170439337522 | etot = -13.2825374879856 -369000 ekin = 2.83845106986062 | erot = 1.96931673437145 | epot = -18.0903052917991 | etot = -13.282537487567 -370000 ekin = 2.80963551309293 | erot = 1.9461845593661 | epot = -18.0383575598726 | etot = -13.2825374874135 -371000 ekin = 2.78188668089845 | erot = 1.95235490032886 | epot = -18.0167790686903 | etot = -13.282537487463 -372000 ekin = 2.75518266190969 | erot = 1.98699478725925 | epot = -18.0247149368153 | etot = -13.2825374876464 -373000 ekin = 2.72912880528294 | erot = 2.04757125854723 | epot = -18.059237551743 | etot = -13.2825374879128 -374000 ekin = 2.7032481730958 | erot = 2.13030562163336 | epot = -18.116091282967 | etot = -13.2825374882379 -375000 ekin = 2.67714701016783 | erot = 2.230398201263 | epot = -18.190082700051 | etot = -13.2825374886202 -376000 ekin = 2.65054772278835 | erot = 2.34206662745015 | epot = -18.2751518393088 | etot = -13.2825374890703 -377000 ekin = 2.6232286660267 | erot = 2.4585298333916 | epot = -18.3642959890073 | etot = -13.282537489589 -378000 ekin = 2.59495135703951 | erot = 2.57214449993273 | epot = -18.4496333471167 | etot = -13.2825374901445 -379000 ekin = 2.56546707826761 | erot = 2.67491697597518 | epot = -18.5229215449019 | etot = -13.2825374906591 -380000 ekin = 2.5346614309634 | erot = 2.75950320018496 | epot = -18.5767021221684 | etot = -13.28253749102 -381000 ekin = 2.50280930121805 | erot = 2.820545199185 | epot = -18.6058919915259 | etot = -13.2825374911229 -382000 ekin = 2.470812727732 | erot = 2.85587907291203 | epot = -18.6092292915694 | etot = -13.2825374909253 -383000 ekin = 2.44026108011508 | erot = 2.86702983654261 | epot = -18.5898284071357 | etot = -13.282537490478 -384000 ekin = 2.41324034479816 | erot = 2.85867137366513 | epot = -18.5544492083667 | etot = -13.2825374899034 -385000 ekin = 2.39197367794907 | erot = 2.83724859059171 | epot = -18.5117597578793 | etot = -13.2825374893386 -386000 ekin = 2.37848037079664 | erot = 2.80936838549805 | epot = -18.4703862451731 | etot = -13.2825374888784 -387000 ekin = 2.37440773877127 | erot = 2.78057799552109 | epot = -18.4375232228463 | etot = -13.282537488554 -388000 ekin = 2.38106033998957 | erot = 2.75482980994791 | epot = -18.4184276382837 | etot = -13.2825374883462 -389000 ekin = 2.39952694728403 | erot = 2.73455852134344 | epot = -18.4166229568446 | etot = -13.2825374882171 -390000 ekin = 2.43075796801616 | erot = 2.72108399954165 | epot = -18.4343794556986 | etot = -13.2825374881408 -391000 ekin = 2.47547758104241 | erot = 2.71503282253302 | epot = -18.4730478916951 | etot = -13.2825374881197 -392000 ekin = 2.53389941336453 | erot = 2.7165760791739 | epot = -18.5330129807221 | etot = -13.2825374881837 -393000 ekin = 2.60531467139695 | erot = 2.72543162367493 | epot = -18.6132837834427 | etot = -13.2825374883708 -394000 ekin = 2.68770614221252 | erot = 2.74072420161865 | epot = -18.7109678325333 | etot = -13.2825374887021 -395000 ekin = 2.77757589911151 | erot = 2.76089277951452 | epot = -18.8210061677825 | etot = -13.2825374891565 -396000 ekin = 2.87012638573488 | erot = 2.78383015196109 | epot = -18.9364940273617 | etot = -13.2825374896658 -397000 ekin = 2.95979968457167 | erot = 2.80730760068494 | epot = -19.049644775395 | etot = -13.2825374901384 -398000 ekin = 3.04101675292653 | erot = 2.82953067572568 | epot = -19.1530849191508 | etot = -13.2825374904986 -399000 ekin = 3.10335323688597 | erot = 2.84223393463616 | epot = -19.228124720834 | etot = -13.2825375493118 -400000 ekin = 3.10435999780448 | erot = 2.68059016645162 | epot = -19.0674876235106 | etot = -13.2825374592545 -401000 ekin = 3.39309095567053 | erot = 2.6399790010433 | epot = -19.3156074940173 | etot = -13.2825375373034 -402000 ekin = 3.44106634978254 | erot = 2.65979071672222 | epot = -19.3833945765536 | etot = -13.2825375100489 -403000 ekin = 3.43207406395648 | erot = 2.67998452071647 | epot = -19.3945960946571 | etot = -13.2825375099842 -404000 ekin = 3.40426891788004 | erot = 2.70237957197844 | epot = -19.3891859997704 | etot = -13.2825375099119 -405000 ekin = 3.35933473415418 | erot = 2.72607645469475 | epot = -19.3679486986676 | etot = -13.2825375098187 -406000 ekin = 3.29966540903968 | erot = 2.74995079996642 | epot = -19.3321537187046 | etot = -13.2825375096985 -407000 ekin = 3.22823117978945 | erot = 2.77286165528619 | epot = -19.2836303446341 | etot = -13.2825375095584 -408000 ekin = 3.1483591073605 | erot = 2.79373949031154 | epot = -19.2246361071148 | etot = -13.2825375094427 -409000 ekin = 3.06351542880808 | erot = 2.81131469887469 | epot = -19.1573676369864 | etot = -13.2825375093037 -410000 ekin = 2.97699949578463 | erot = 2.8246267920136 | epot = -19.0841637969997 | etot = -13.2825375092014 -411000 ekin = 2.89165449988321 | erot = 2.83289882079081 | epot = -19.007090829806 | etot = -13.282537509132 -412000 ekin = 2.80978906685915 | erot = 2.83549592234132 | epot = -18.9278224982724 | etot = -13.2825375090719 -413000 ekin = 2.73325536963672 | erot = 2.83215388790773 | epot = -18.8479467665295 | etot = -13.2825375089851 -414000 ekin = 2.66364879693787 | erot = 2.82325639295092 | epot = -18.7694426987271 | etot = -13.2825375088383 -415000 ekin = 2.60253860594386 | erot = 2.81004531903034 | epot = -18.6951214335909 | etot = -13.2825375086167 -416000 ekin = 2.55161661467894 | erot = 2.79464631188373 | epot = -18.6288004348987 | etot = -13.2825375083361 -417000 ekin = 2.51265407607916 | erot = 2.77984605492258 | epot = -18.5750376413351 | etot = -13.2825375103333 -418000 ekin = 2.4733460400696 | erot = 2.77799997552928 | epot = -18.5338835235814 | etot = -13.2825375079825 -419000 ekin = 2.44559608968299 | erot = 2.79655231011318 | epot = -18.5246859081161 | etot = -13.2825375083199 -420000 ekin = 2.44884495810883 | erot = 2.8127677686639 | epot = -18.5441502345376 | etot = -13.2825375077648 -421000 ekin = 2.47134322850907 | erot = 2.8275658566971 | epot = -18.581446593281 | etot = -13.2825375080748 -422000 ekin = 2.50522487691509 | erot = 2.84806830842189 | epot = -18.6358306938666 | etot = -13.2825375085297 -423000 ekin = 2.54673540362963 | erot = 2.87162843047139 | epot = -18.7009013431387 | etot = -13.2825375090377 -424000 ekin = 2.59155452677409 | erot = 2.89540834353099 | epot = -18.7695003797936 | etot = -13.2825375094885 -425000 ekin = 2.63549518710331 | erot = 2.91724946462186 | epot = -18.8352821615182 | etot = -13.282537509793 -426000 ekin = 2.67515430282142 | erot = 2.9363216769118 | epot = -18.8940134896421 | etot = -13.2825375099089 -427000 ekin = 2.70835356710237 | erot = 2.95332774897657 | epot = -18.9442188259222 | etot = -13.2825375098433 -428000 ekin = 2.73429370856415 | erot = 2.97029523904671 | epot = -18.9871264572452 | etot = -13.2825375096344 -429000 ekin = 2.75344687777166 | erot = 2.99015713230311 | epot = -19.0261415194056 | etot = -13.2825375093308 -430000 ekin = 2.76726512075389 | erot = 3.01631311482664 | epot = -19.0661157445654 | etot = -13.2825375089849 -431000 ekin = 2.77776520583174 | erot = 3.05220345438128 | epot = -19.1125061688761 | etot = -13.282537508663 -432000 ekin = 2.78700254671475 | erot = 3.10077153002521 | epot = -19.1703115851965 | etot = -13.2825375084566 -433000 ekin = 2.79644099945107 | erot = 3.16368547120708 | epot = -19.2426639791351 | etot = -13.2825375084769 -434000 ekin = 2.80629528100655 | erot = 3.24036053937453 | epot = -19.3291933292032 | etot = -13.2825375088222 -435000 ekin = 2.81503854861979 | erot = 3.32707633254736 | epot = -19.4246523906905 | etot = -13.2825375095233 -436000 ekin = 2.81936003427121 | erot = 3.41666372805949 | epot = -19.5185612728238 | etot = -13.2825375104931 -437000 ekin = 2.81480689570261 | erot = 3.4992068109881 | epot = -19.5965512182087 | etot = -13.282537511518 -438000 ekin = 2.79709037799446 | erot = 3.56380823491998 | epot = -19.6434361252458 | etot = -13.2825375123314 -439000 ekin = 2.76357573484127 | erot = 3.60097663046949 | epot = -19.6470898780263 | etot = -13.2825375127155 -440000 ekin = 2.71419714341147 | erot = 3.60475935377896 | epot = -19.6014940098203 | etot = -13.2825375126299 -441000 ekin = 2.65147586146302 | erot = 3.5735068280095 | epot = -19.5075202016404 | etot = -13.2825375121679 -442000 ekin = 2.57978868208042 | erot = 3.50949061111538 | epot = -19.3718168046633 | etot = -13.2825375114675 -443000 ekin = 2.5045655875428 | erot = 3.41786741963772 | epot = -19.2049705178136 | etot = -13.2825375106331 -444000 ekin = 2.4318529905012 | erot = 3.30558723791353 | epot = -19.0199777381389 | etot = -13.2825375097241 -445000 ekin = 2.36817510309247 | erot = 3.18052048206526 | epot = -18.8312330939434 | etot = -13.2825375087857 -446000 ekin = 2.32036350430697 | erot = 3.05081891042797 | epot = -18.6537199226 | etot = -13.2825375078651 -447000 ekin = 2.29507009388122 | erot = 2.92434156857507 | epot = -18.5019491695335 | etot = -13.2825375070773 -448000 ekin = 2.29792306266074 | erot = 2.80795199469404 | epot = -18.3884125638663 | etot = -13.2825375065115 -449000 ekin = 2.33256968728711 | erot = 2.7069587718276 | epot = -18.3220659653791 | etot = -13.2825375062644 -450000 ekin = 2.39980570006952 | erot = 2.62453468442755 | epot = -18.3068778908976 | etot = -13.2825375064006 -451000 ekin = 2.49706752601316 | erot = 2.56128240619122 | epot = -18.340887439138 | etot = -13.2825375069336 -452000 ekin = 2.61842576959522 | erot = 2.51510244033024 | epot = -18.4160657177069 | etot = -13.2825375077814 -453000 ekin = 2.75505822099767 | erot = 2.4815699152751 | epot = -18.5191656452272 | etot = -13.2825375089544 -454000 ekin = 2.89583245289786 | erot = 2.45420794645489 | epot = -18.6325779096516 | etot = -13.2825375102988 -455000 ekin = 3.02803920575135 | erot = 2.42568753015633 | epot = -18.7362642475679 | etot = -13.2825375116602 -456000 ekin = 3.13847091958599 | erot = 2.38932191986764 | epot = -18.8103303522241 | etot = -13.2825375127704 -457000 ekin = 3.21547363213364 | erot = 2.34093725375183 | epot = -18.838948399153 | etot = -13.2825375132675 -458000 ekin = 3.2519255084935 | erot = 2.28077893488055 | epot = -18.8152419562781 | etot = -13.282537512904 -459000 ekin = 3.24761130317629 | erot = 2.2142990448528 | epot = -18.7444478597993 | etot = -13.2825375117702 -460000 ekin = 3.20922400631774 | erot = 2.15086461862506 | epot = -18.6426261351955 | etot = -13.2825375102527 -461000 ekin = 3.14796311212567 | erot = 2.10092694609436 | epot = -18.5314275669974 | etot = -13.2825375087774 -462000 ekin = 3.07634336772018 | erot = 2.07329933809505 | epot = -18.4321802134275 | etot = -13.2825375076122 -463000 ekin = 3.00570913410551 | erot = 2.0736740452441 | epot = -18.3619206862057 | etot = -13.2825375068561 -464000 ekin = 2.94485829968431 | erot = 2.104311840005 | epot = -18.3317076462087 | etot = -13.2825375065194 -465000 ekin = 2.89946798282509 | erot = 2.16425406359513 | epot = -18.3462595530094 | etot = -13.2825375065892 -466000 ekin = 2.87195252748384 | erot = 2.24955307492882 | epot = -18.4040431094629 | etot = -13.2825375070502 -467000 ekin = 2.86158324929155 | erot = 2.35338924278566 | epot = -18.4975099999498 | etot = -13.2825375078726 -468000 ekin = 2.86493243611462 | erot = 2.46640127712313 | epot = -18.6138712220354 | etot = -13.2825375087976 -469000 ekin = 2.87700241085683 | erot = 2.57824581699685 | epot = -18.7377857379574 | etot = -13.2825375101037 -470000 ekin = 2.89115454215717 | erot = 2.6760619901597 | epot = -18.8497540436439 | etot = -13.2825375113271 -471000 ekin = 2.90087699699639 | erot = 2.74765202472445 | epot = -18.9310665339225 | etot = -13.2825375122017 -472000 ekin = 2.90129360657261 | erot = 2.78442288107442 | epot = -18.968254000156 | etot = -13.282537512509 -473000 ekin = 2.89014262488401 | erot = 2.78350866548211 | epot = -18.9561888025525 | etot = -13.2825375121863 -474000 ekin = 2.86798455519513 | erot = 2.74843722227868 | epot = -18.8989592888434 | etot = -13.2825375113696 -475000 ekin = 2.83751222123448 | erot = 2.68789202058937 | epot = -18.8079417521561 | etot = -13.2825375103323 -476000 ekin = 2.80225697256735 | erot = 2.6131130536835 | epot = -18.6979075356112 | etot = -13.2825375093603 -477000 ekin = 2.76525060538104 | erot = 2.5351054311932 | epot = -18.5828935452201 | etot = -13.2825375086459 -478000 ekin = 2.72814283270942 | erot = 2.46266477167759 | epot = -18.4733451126352 | etot = -13.2825375082482 -479000 ekin = 2.69099471856512 | erot = 2.40160392944764 | epot = -18.3751361561287 | etot = -13.282537508116 -480000 ekin = 2.65266810495577 | erot = 2.35496214915267 | epot = -18.2901677622972 | etot = -13.2825375081888 -481000 ekin = 2.61144235513308 | erot = 2.32364519373199 | epot = -18.2176250571285 | etot = -13.2825375082635 -482000 ekin = 2.56577673011677 | erot = 2.30767778315765 | epot = -18.1559920215987 | etot = -13.2825375083243 -483000 ekin = 2.51481850303814 | erot = 2.3066085334913 | epot = -18.1039645448551 | etot = -13.2825375083257 -484000 ekin = 2.4583813285785 | erot = 2.31984500682984 | epot = -18.0607638434006 | etot = -13.2825375079923 -485000 ekin = 2.37536403472682 | erot = 2.30798475217265 | epot = -17.9658863028417 | etot = -13.2825375159423 -486000 ekin = 2.31029787366189 | erot = 2.2748698765298 | epot = -17.8677052455195 | etot = -13.2825374953278 -487000 ekin = 2.35903895729104 | erot = 2.35840823836807 | epot = -17.999984715744 | etot = -13.2825375200849 -488000 ekin = 2.35207405530543 | erot = 2.45495770512307 | epot = -18.0895692764582 | etot = -13.2825375160297 -489000 ekin = 2.32025825392693 | erot = 2.54616767543756 | epot = -18.1489634454321 | etot = -13.2825375160676 -490000 ekin = 2.29515153865843 | erot = 2.64227715700559 | epot = -18.2199662119985 | etot = -13.2825375163345 -491000 ekin = 2.2772449984618 | erot = 2.73950547065074 | epot = -18.2992879857204 | etot = -13.2825375166078 -492000 ekin = 2.26670396933619 | erot = 2.83351832941017 | epot = -18.3827598156809 | etot = -13.2825375169346 -493000 ekin = 2.26314468313945 | erot = 2.91977614256862 | epot = -18.4654583429805 | etot = -13.2825375172724 -494000 ekin = 2.26577113860128 | erot = 2.99399214337922 | epot = -18.5423007995586 | etot = -13.2825375175781 -495000 ekin = 2.27355094490557 | erot = 3.05259857148999 | epot = -18.6086870342097 | etot = -13.2825375178141 -496000 ekin = 2.28538641730899 | erot = 3.09313022190335 | epot = -18.6610541571706 | etot = -13.2825375179582 -497000 ekin = 2.3002347482288 | erot = 3.1144407210763 | epot = -18.6972129873049 | etot = -13.2825375179998 -498000 ekin = 2.3171936593925 | erot = 3.11678508300488 | epot = -18.7165162603363 | etot = -13.2825375179389 -499000 ekin = 2.33554254161235 | erot = 3.10178716719771 | epot = -18.7198672265934 | etot = -13.2825375177834 -500000 ekin = 2.31317350059265 | erot = 3.05449093047628 | epot = -18.6502019677268 | etot = -13.2825375366579 -501000 ekin = 2.31231722972123 | erot = 3.00810318076113 | epot = -18.6029579372101 | etot = -13.2825375267278 -502000 ekin = 2.3899963895355 | erot = 2.98467042894116 | epot = -18.657204342111 | etot = -13.2825375236343 -503000 ekin = 2.41312387633379 | erot = 2.93091691357846 | epot = -18.6265783132594 | etot = -13.2825375233471 -504000 ekin = 2.43600229237452 | erot = 2.88130858481333 | epot = -18.5998484003212 | etot = -13.2825375231333 -505000 ekin = 2.45757791196529 | erot = 2.8401186666586 | epot = -18.5802341016713 | etot = -13.2825375230474 -506000 ekin = 2.47627134224398 | erot = 2.81025901806717 | epot = -18.5690678834509 | etot = -13.2825375231397 -507000 ekin = 2.48985246050699 | erot = 2.79268587932984 | epot = -18.5650758632795 | etot = -13.2825375234427 -508000 ekin = 2.49542483825493 | erot = 2.78597986937444 | epot = -18.5639422315766 | etot = -13.2825375239472 -509000 ekin = 2.48963204750428 | erot = 2.78630577995571 | epot = -18.5584753520407 | etot = -13.2825375245807 -510000 ekin = 2.4691743887688 | erot = 2.78796571282341 | epot = -18.5396776267959 | etot = -13.2825375252037 -511000 ekin = 2.43159454918128 | erot = 2.78459744696608 | epot = -18.4987295217946 | etot = -13.2825375256472 -512000 ekin = 2.37609227916261 | erot = 2.77073697944887 | epot = -18.4293667843926 | etot = -13.2825375257811 -513000 ekin = 2.30402039322225 | erot = 2.74317280237148 | epot = -18.3297307211636 | etot = -13.2825375255699 -514000 ekin = 2.21884081242786 | erot = 2.7015541486614 | epot = -18.2029324861651 | etot = -13.2825375250758 -515000 ekin = 2.12561338171218 | erot = 2.64810551843191 | epot = -18.056256424559 | etot = -13.2825375244149 -516000 ekin = 2.03029958566718 | erot = 2.58673985991495 | epot = -17.8995769692823 | etot = -13.2825375237002 -517000 ekin = 1.93914577197132 | erot = 2.5220605431355 | epot = -17.7437438381168 | etot = -13.28253752301 -518000 ekin = 1.85826662413893 | erot = 2.45858700715527 | epot = -17.5993911536849 | etot = -13.2825375223908 -519000 ekin = 1.79333215326611 | erot = 2.40035341708905 | epot = -17.476223092216 | etot = -13.2825375218608 -520000 ekin = 1.74929005171215 | erot = 2.35078235677519 | epot = -17.3826099299227 | etot = -13.2825375214353 -521000 ekin = 1.73007209347361 | erot = 2.31266171841647 | epot = -17.3252713330271 | etot = -13.282537521137 -522000 ekin = 1.73822781685003 | erot = 2.28811557190088 | epot = -17.3088809097447 | etot = -13.2825375209937 -523000 ekin = 1.77456624775216 | erot = 2.27850834583591 | epot = -17.3356121146208 | etot = -13.2825375210327 -524000 ekin = 1.8379045851724 | erot = 2.28429322274985 | epot = -17.4047353291923 | etot = -13.28253752127 -525000 ekin = 1.92500868751529 | erot = 2.30484700359158 | epot = -17.5123932128129 | etot = -13.282537521706 -526000 ekin = 2.03075780261764 | erot = 2.33833465322237 | epot = -17.6516299781653 | etot = -13.2825375223253 -527000 ekin = 2.14850843909257 | erot = 2.38164040104111 | epot = -17.8126863632292 | etot = -13.2825375230955 -528000 ekin = 2.2706009665318 | erot = 2.43041424714547 | epot = -17.9835527376429 | etot = -13.2825375239656 -529000 ekin = 2.38896012867467 | erot = 2.47931387509597 | epot = -18.150811528629 | etot = -13.2825375248584 -530000 ekin = 2.4957694053979 | erot = 2.52254117019752 | epot = -18.3008481012612 | etot = -13.2825375256658 -531000 ekin = 2.58420744224834 | erot = 2.55472238423688 | epot = -18.4214673527446 | etot = -13.2825375262593 -532000 ekin = 2.64918587021021 | erot = 2.57201883159204 | epot = -18.5037422283274 | etot = -13.2825375265252 -533000 ekin = 2.68793333158334 | erot = 2.57313230806675 | epot = -18.5436031660632 | etot = -13.2825375264131 -534000 ekin = 2.7002120821811 | erot = 2.55975253143246 | epot = -18.5425021395846 | etot = -13.2825375259711 -535000 ekin = 2.68802701636055 | erot = 2.5361501485681 | epot = -18.5067146902622 | etot = -13.2825375253335 -536000 ekin = 2.65489019113613 | erot = 2.50801671119336 | epot = -18.4454444269979 | etot = -13.2825375246684 -537000 ekin = 2.60490332064252 | erot = 2.481023337825 | epot = -18.3684641825809 | etot = -13.2825375241133 -538000 ekin = 2.54198784535114 | erot = 2.45965628954573 | epot = -18.2841816578421 | etot = -13.2825375229452 -539000 ekin = 2.47150013363699 | erot = 2.44756195577151 | epot = -18.2015996123808 | etot = -13.2825375229723 -540000 ekin = 2.39647534123056 | erot = 2.44525435897827 | epot = -18.124267223265 | etot = -13.2825375230561 -541000 ekin = 2.31786635163547 | erot = 2.45130088246703 | epot = -18.0517047572224 | etot = -13.2825375231199 -542000 ekin = 2.23702678127242 | erot = 2.46423888155736 | epot = -17.9838031859226 | etot = -13.2825375230928 -543000 ekin = 2.15612181944835 | erot = 2.4831366740889 | epot = -17.9217960164714 | etot = -13.2825375229342 -544000 ekin = 2.07836492813028 | erot = 2.50789688702757 | epot = -17.8687993378082 | etot = -13.2825375226504 -545000 ekin = 2.0079425836599 | erot = 2.5391884088184 | epot = -17.8296685147796 | etot = -13.2825375223013 -546000 ekin = 1.94957099406152 | erot = 2.57800819606447 | epot = -17.8101167121046 | etot = -13.2825375219786 -547000 ekin = 1.90776242425117 | erot = 2.62501532095444 | epot = -17.8153152669927 | etot = -13.2825375217871 -548000 ekin = 1.88600984704774 | erot = 2.67988146407457 | epot = -17.8484288329186 | etot = -13.2825375217963 -549000 ekin = 1.88615242684612 | erot = 2.7409037562111 | epot = -17.90959370508 | etot = -13.2825375220228 -550000 ekin = 1.90811801075785 | erot = 2.80501593008068 | epot = -17.9956714632668 | etot = -13.2825375224283 -551000 ekin = 1.95008337619707 | erot = 2.8681680442257 | epot = -18.1007889433631 | etot = -13.2825375229403 -552000 ekin = 2.00893649348012 | erot = 2.92590890431006 | epot = -18.2173829212704 | etot = -13.2825375234803 -553000 ekin = 2.08084803908336 | erot = 2.97396311014114 | epot = -18.3373486732109 | etot = -13.2825375239864 -554000 ekin = 2.16178844740114 | erot = 3.00865361320263 | epot = -18.452979585024 | etot = -13.2825375244202 -555000 ekin = 2.24792031028555 | erot = 3.02713377655537 | epot = -18.5575916115995 | etot = -13.2825375247586 -556000 ekin = 2.3358895304513 | erot = 3.02749801452678 | epot = -18.6459250699588 | etot = -13.2825375249808 -557000 ekin = 2.42273135016537 | erot = 3.0079937814166 | epot = -18.7132626569264 | etot = -13.2825375253445 -558000 ekin = 2.50467530617043 | erot = 2.96457109815147 | epot = -18.7517839296998 | etot = -13.2825375253779 -559000 ekin = 2.57989829545908 | erot = 2.89795083555213 | epot = -18.7603866561733 | etot = -13.2825375251621 -560000 ekin = 2.64819333039288 | erot = 2.81150114191978 | epot = -18.742231997059 | etot = -13.2825375247463 -561000 ekin = 2.7104101471449 | erot = 2.71050571098959 | epot = -18.7034533823758 | etot = -13.2825375242413 -562000 ekin = 2.76764108182985 | erot = 2.60142670489701 | epot = -18.6516053104994 | etot = -13.2825375237726 -563000 ekin = 2.8204133217691 | erot = 2.4909454000306 | epot = -18.5938962452166 | etot = -13.2825375234169 -564000 ekin = 2.86835957175242 | erot = 2.38512022714126 | epot = -18.536017322071 | etot = -13.2825375231773 -565000 ekin = 2.91050556249757 | erot = 2.28886993106156 | epot = -18.481913016576 | etot = -13.2825375230169 -566000 ekin = 2.94583619535282 | erot = 2.20572382115438 | epot = -18.4340975394231 | etot = -13.2825375229159 -567000 ekin = 2.97364576055568 | erot = 2.13764971286302 | epot = -18.3938329963098 | etot = -13.2825375228911 -568000 ekin = 2.99348659090309 | erot = 2.08490808296841 | epot = -18.360932196845 | etot = -13.2825375229735 -569000 ekin = 3.00487691646457 | erot = 2.04604350397463 | epot = -18.3334579436043 | etot = -13.2825375231651 -570000 ekin = 3.00710556181106 | erot = 2.01819764944608 | epot = -18.3078407346813 | etot = -13.2825375234241 -571000 ekin = 2.99930468666728 | erot = 1.99774357921139 | epot = -18.2795857895585 | etot = -13.2825375236798 -572000 ekin = 2.98076231237764 | erot = 1.98107714037278 | epot = -18.2443769766043 | etot = -13.2825375238539 -573000 ekin = 2.95134611354571 | erot = 1.96535938859269 | epot = -18.1992430260208 | etot = -13.2825375238824 -574000 ekin = 2.91190615156914 | erot = 1.94906161393782 | epot = -18.1435052892334 | etot = -13.2825375237264 -575000 ekin = 2.86455063783071 | erot = 1.93223482559859 | epot = -18.079322986811 | etot = -13.2825375233817 -576000 ekin = 2.81270724054619 | erot = 1.91646454104923 | epot = -18.0117093044799 | etot = -13.2825375228844 -577000 ekin = 2.76090536128439 | erot = 1.9045038205141 | epot = -17.9479467041077 | etot = -13.2825375223092 -578000 ekin = 2.71428886858076 | erot = 1.89991544416371 | epot = -17.8967418344083 | etot = -13.2825375216638 -579000 ekin = 2.67747364109253 | erot = 1.90598531718256 | epot = -17.8659964795852 | etot = -13.2825375213101 -580000 ekin = 2.65399321096934 | erot = 1.92422800253644 | epot = -17.8607587346238 | etot = -13.282537521118 -581000 ekin = 2.64614770784911 | erot = 1.95489680824256 | epot = -17.883582037231 | etot = -13.2825375211393 -582000 ekin = 2.65445309232027 | erot = 1.99685469220196 | epot = -17.9338453059165 | etot = -13.2825375213943 -583000 ekin = 2.67733631605306 | erot = 2.04763712313085 | epot = -18.0075109610395 | etot = -13.2825375218556 -584000 ekin = 2.71054840601244 | erot = 2.10372916960457 | epot = -18.0968150982853 | etot = -13.2825375226683 -585000 ekin = 2.74737763681928 | erot = 2.16073411835811 | epot = -18.1906492785603 | etot = -13.282537523383 -586000 ekin = 2.7813786998355 | erot = 2.21419390100359 | epot = -18.2781101248089 | etot = -13.2825375239698 -587000 ekin = 2.80697388603962 | erot = 2.26053952382245 | epot = -18.3500509341984 | etot = -13.2825375243363 -588000 ekin = 2.82026432869703 | erot = 2.29760845660022 | epot = -18.4004103097634 | etot = -13.2825375244661 -589000 ekin = 2.81926713936076 | erot = 2.32471340247167 | epot = -18.4265180662398 | etot = -13.2825375244073 -590000 ekin = 2.80363912211435 | erot = 2.34232144628174 | epot = -18.4284980926317 | etot = -13.2825375242356 -591000 ekin = 2.77414618244973 | erot = 2.35158565792353 | epot = -18.4082693643883 | etot = -13.282537524015 -592000 ekin = 2.73214162068033 | erot = 2.35397672704535 | epot = -18.3686558715069 | etot = -13.2825375237812 -593000 ekin = 2.67919893301821 | erot = 2.35111989741865 | epot = -18.3128563539823 | etot = -13.2825375235455 -594000 ekin = 2.61691997575019 | erot = 2.34478637079319 | epot = -18.2442438698508 | etot = -13.2825375233074 -595000 ekin = 2.54687226698967 | erot = 2.33692048100541 | epot = -18.1663302710608 | etot = -13.2825375230657 -596000 ekin = 2.47060065847364 | erot = 2.32961421031687 | epot = -18.0827523916134 | etot = -13.2825375228228 -597000 ekin = 2.38967001316585 | erot = 2.32500896595718 | epot = -17.9972165017067 | etot = -13.2825375225837 -598000 ekin = 2.30571268082223 | erot = 2.32515834060408 | epot = -17.9134085437803 | etot = -13.282537522354 -599000 ekin = 2.22046028550116 | erot = 2.33189649118178 | epot = -17.8348942988225 | etot = -13.2825375221395 -600000 ekin = 2.13574370490705 | erot = 2.34673734057022 | epot = -17.7650185674242 | etot = -13.2825375219469 -601000 ekin = 2.05345123937653 | erot = 2.37080533030337 | epot = -17.7067940914646 | etot = -13.2825375217847 -602000 ekin = 1.97544542053429 | erot = 2.40478648031343 | epot = -17.6627694225103 | etot = -13.2825375216626 -603000 ekin = 1.9034510520118 | erot = 2.44889273156788 | epot = -17.6348813051703 | etot = -13.2825375215906 -604000 ekin = 1.83893895945378 | erot = 2.50284547570514 | epot = -17.6243219567308 | etot = -13.2825375215719 -605000 ekin = 1.78304137655287 | erot = 2.56590806869957 | epot = -17.6314869668566 | etot = -13.2825375216041 -606000 ekin = 1.736517005622 | erot = 2.63697396084372 | epot = -17.6560284881414 | etot = -13.2825375216757 -607000 ekin = 1.69978182226254 | erot = 2.71471645486191 | epot = -17.6970357988931 | etot = -13.2825375217686 -608000 ekin = 1.67299629743623 | erot = 2.79777529958915 | epot = -17.7533091188892 | etot = -13.2825375218638 -609000 ekin = 1.65617951190665 | erot = 2.88492902630375 | epot = -17.8236460601579 | etot = -13.2825375219475 -610000 ekin = 1.64931072740771 | erot = 2.97519912008037 | epot = -17.9070473695038 | etot = -13.2825375220157 -611000 ekin = 1.65238727025306 | erot = 3.06785620899647 | epot = -18.0027810013235 | etot = -13.2825375220739 -612000 ekin = 1.66542824834998 | erot = 3.16233835695483 | epot = -18.1103041274379 | etot = -13.2825375221331 -613000 ekin = 1.68843555860806 | erot = 3.25812385028217 | epot = -18.229096931095 | etot = -13.2825375222048 -614000 ekin = 1.72133601882631 | erot = 3.35460405562833 | epot = -18.3584775967531 | etot = -13.2825375222984 -615000 ekin = 1.76392386055006 | erot = 3.45098117167973 | epot = -18.4974425546512 | etot = -13.2825375224214 -616000 ekin = 1.81580855352879 | erot = 3.54618284211553 | epot = -18.6445289182269 | etot = -13.2825375225826 -617000 ekin = 1.87635766444892 | erot = 3.63876572292309 | epot = -18.7976609101672 | etot = -13.2825375227952 -618000 ekin = 1.94461656663335 | erot = 3.72678561706335 | epot = -18.9539397067739 | etot = -13.2825375230772 -619000 ekin = 2.01919440946448 | erot = 3.80764383017264 | epot = -19.1093757630845 | etot = -13.2825375234473 -620000 ekin = 2.09812821732459 | erot = 3.87796751089518 | epot = -19.258633252134 | etot = -13.2825375239142 -621000 ekin = 2.17876896452369 | erot = 3.9336243470245 | epot = -19.3949308360123 | etot = -13.2825375244641 -622000 ekin = 2.25776112944306 | erot = 3.96997899371136 | epot = -19.5102776482054 | etot = -13.282537525051 -623000 ekin = 2.33118920319666 | erot = 3.98244070312544 | epot = -19.5961674319216 | etot = -13.2825375255995 -624000 ekin = 2.39492361710553 | erot = 3.96722578269959 | epot = -19.6446869258275 | etot = -13.2825375260223 -625000 ekin = 2.445122210933 | erot = 3.92212025382369 | epot = -19.6497799910047 | etot = -13.282537526248 -626000 ekin = 2.47876984838125 | erot = 3.84697362716387 | epot = -19.6082810017884 | etot = -13.2825375262432 -627000 ekin = 2.49411681790099 | erot = 3.74375083248538 | epot = -19.5204051764041 | etot = -13.2825375260178 -628000 ekin = 2.49092177716844 | erot = 3.61617309043397 | epot = -19.3896323932121 | etot = -13.2825375256096 -629000 ekin = 2.47048208783205 | erot = 3.46915451631132 | epot = -19.2221741292085 | etot = -13.2825375250651 -630000 ekin = 2.43548970061162 | erot = 3.30827690351569 | epot = -19.0263041285523 | etot = -13.282537524425 -631000 ekin = 2.38975948996613 | erot = 3.13944249320995 | epot = -18.8117395069008 | etot = -13.2825375237248 -632000 ekin = 2.33785618698542 | erot = 2.96869689909723 | epot = -18.5890906090837 | etot = -13.2825375230011 -633000 ekin = 2.28462964544115 | erot = 2.80211551086663 | epot = -18.3692826786082 | etot = -13.2825375223005 -634000 ekin = 2.23467746223165 | erot = 2.64563252187923 | epot = -18.1628475057907 | etot = -13.2825375216799 -635000 ekin = 2.15322765543132 | erot = 2.47835094336846 | epot = -17.9141161495184 | etot = -13.2825375507186 -636000 ekin = 2.04549908133069 | erot = 2.31412508405115 | epot = -17.6421616868109 | etot = -13.2825375214291 -637000 ekin = 2.11104805175097 | erot = 2.29419960731515 | epot = -17.6877852052413 | etot = -13.2825375461752 -638000 ekin = 2.16990019917156 | erot = 2.2679567393031 | epot = -17.7203944764658 | etot = -13.2825375379911 -639000 ekin = 2.15825321743296 | erot = 2.17815663923705 | epot = -17.618947382456 | etot = -13.282537525786 -640000 ekin = 2.18911467644369 | erot = 2.15600946831685 | epot = -17.627661668769 | etot = -13.2825375240084 -641000 ekin = 2.26653815123457 | erot = 2.22106973674797 | epot = -17.7701454241734 | etot = -13.2825375361909 -642000 ekin = 2.3144469471055 | erot = 2.28426426145084 | epot = -17.8812487361676 | etot = -13.2825375276113 -643000 ekin = 2.32966846054207 | erot = 2.32625113868682 | epot = -17.9384571273534 | etot = -13.2825375281245 -644000 ekin = 2.33971908606118 | erot = 2.36941556717976 | epot = -17.9916721817351 | etot = -13.2825375284942 -645000 ekin = 2.34497836839587 | erot = 2.40804261253567 | epot = -18.0355585095904 | etot = -13.2825375286589 -646000 ekin = 2.34716147917123 | erot = 2.43809135045114 | epot = -18.0677903582286 | etot = -13.2825375286062 -647000 ekin = 2.34901351981608 | erot = 2.45765540472021 | epot = -18.0892064529145 | etot = -13.2825375283782 -648000 ekin = 2.35429037962735 | erot = 2.46814608869922 | epot = -18.104973996447 | etot = -13.2825375281204 -649000 ekin = 2.36637490476275 | erot = 2.47306901795835 | epot = -18.1219814507637 | etot = -13.2825375280426 -650000 ekin = 2.38594651024424 | erot = 2.47280388235694 | epot = -18.1412879205825 | etot = -13.2825375279813 -651000 ekin = 2.41290732393566 | erot = 2.46797500557286 | epot = -18.1634198574497 | etot = -13.2825375279412 -652000 ekin = 2.44657292409709 | erot = 2.45942209570518 | epot = -18.1885325477104 | etot = -13.2825375279081 -653000 ekin = 2.48591189131261 | erot = 2.44818643125859 | epot = -18.216635850432 | etot = -13.2825375278608 -654000 ekin = 2.52980786353021 | erot = 2.43558904352257 | epot = -18.2479344348361 | etot = -13.2825375277833 -655000 ekin = 2.57725720746836 | erot = 2.42329690336763 | epot = -18.2830916385098 | etot = -13.2825375276738 -656000 ekin = 2.62745567870598 | erot = 2.41329334491405 | epot = -18.3232865511668 | etot = -13.2825375275468 -657000 ekin = 2.67977157736399 | erot = 2.40771681185305 | epot = -18.3700259166474 | etot = -13.2825375274304 -658000 ekin = 2.73363379229086 | erot = 2.40858022061921 | epot = -18.4247515402698 | etot = -13.2825375273597 -659000 ekin = 2.78837854459658 | erot = 2.41741767328155 | epot = -18.4883337452466 | etot = -13.2825375273685 -660000 ekin = 2.84314536322858 | erot = 2.43497153591091 | epot = -18.5606544265713 | etot = -13.2825375274319 -661000 ekin = 2.89550751715279 | erot = 2.46002725149102 | epot = -18.6380722967303 | etot = -13.2825375280865 -662000 ekin = 2.93874528646413 | erot = 2.48685588461621 | epot = -18.708138699778 | etot = -13.2825375286977 -663000 ekin = 2.9687171942415 | erot = 2.51022783071497 | epot = -18.7614825541983 | etot = -13.2825375292419 -664000 ekin = 2.98246138427311 | erot = 2.52516926734448 | epot = -18.7901681812018 | etot = -13.2825375295842 -665000 ekin = 2.97884445494023 | erot = 2.52787955705445 | epot = -18.7892615416123 | etot = -13.2825375296177 -666000 ekin = 2.95920183353605 | erot = 2.51661508434599 | epot = -18.7583544471906 | etot = -13.2825375293085 -667000 ekin = 2.92742550356365 | erot = 2.49210329858316 | epot = -18.702066330864 | etot = -13.2825375287172 -668000 ekin = 2.88934250717656 | erot = 2.45736670750009 | epot = -18.6292467426517 | etot = -13.282537527975 -669000 ekin = 2.85155010044156 | erot = 2.41708074176435 | epot = -18.5511683694359 | etot = -13.28253752723 -670000 ekin = 2.82014314471955 | erot = 2.37673699551223 | epot = -18.4794176668284 | etot = -13.2825375265966 -671000 ekin = 2.79977472961205 | erot = 2.34183940273354 | epot = -18.4241516586146 | etot = -13.282537526269 -672000 ekin = 2.79293252634008 | erot = 2.31695226011576 | epot = -18.3924223124527 | etot = -13.2825375259969 -673000 ekin = 2.80034442408037 | erot = 2.30554472206325 | epot = -18.3884266720798 | etot = -13.2825375259361 -674000 ekin = 2.82129825256449 | erot = 2.30955451981648 | epot = -18.4133902984753 | etot = -13.2825375260944 -675000 ekin = 2.85361934145821 | erot = 2.32878748968739 | epot = -18.4649443576069 | etot = -13.2825375264613 -676000 ekin = 2.89394924995267 | erot = 2.36084337707399 | epot = -18.5373301540152 | etot = -13.2825375269885 -677000 ekin = 2.93819888436731 | erot = 2.40146056805032 | epot = -18.622196980004 | etot = -13.2825375275863 -678000 ekin = 2.98219881046511 | erot = 2.44527797789796 | epot = -18.7100143165049 | etot = -13.2825375281419 -679000 ekin = 3.0224273551935 | erot = 2.48684948025749 | epot = -18.7918143640021 | etot = -13.2825375285511 -680000 ekin = 3.05660821680256 | erot = 2.52163649378434 | epot = -18.8607822393395 | etot = -13.2825375287526 -681000 ekin = 3.08399348184627 | erot = 2.54671087858252 | epot = -18.913241889164 | etot = -13.2825375287352 -682000 ekin = 3.10527370304788 | erot = 2.56103519408599 | epot = -18.9488464256748 | etot = -13.2825375285409 -683000 ekin = 3.12217420783238 | erot = 2.56530128681684 | epot = -18.970013022889 | etot = -13.2825375282398 -684000 ekin = 3.13689854376774 | erot = 2.56147023258304 | epot = -18.9809063042598 | etot = -13.282537527909 -685000 ekin = 3.1516175207619 | erot = 2.55220833199615 | epot = -18.9863633803528 | etot = -13.2825375275947 -686000 ekin = 3.16825656288024 | erot = 2.5404714195813 | epot = -18.9912655098718 | etot = -13.2825375274103 -687000 ekin = 3.18756268898112 | erot = 2.52861508568613 | epot = -18.9987153019925 | etot = -13.2825375273252 -688000 ekin = 3.20935294724633 | erot = 2.51834078646032 | epot = -19.0102312610592 | etot = -13.2825375273526 -689000 ekin = 3.232603857627 | erot = 2.51058529363817 | epot = -19.0257266787599 | etot = -13.2825375274947 -690000 ekin = 3.25550449412986 | erot = 2.50541094760363 | epot = -19.0434529694767 | etot = -13.2825375277432 -691000 ekin = 3.27559454461619 | erot = 2.50196131507165 | epot = -19.0600933877637 | etot = -13.2825375280759 -692000 ekin = 3.29000453529088 | erot = 2.49851988079962 | epot = -19.0710619445408 | etot = -13.2825375284503 -693000 ekin = 3.29579865376218 | erot = 2.49273974858803 | epot = -19.0710759311567 | etot = -13.2825375288065 -694000 ekin = 3.29036742009323 | erot = 2.48207188557003 | epot = -19.0549768347445 | etot = -13.2825375290813 -695000 ekin = 3.27176421105106 | erot = 2.46431581831664 | epot = -19.018617558596 | etot = -13.2825375292283 -696000 ekin = 3.23887890273548 | erot = 2.43812365834886 | epot = -18.9595400903186 | etot = -13.2825375292342 -697000 ekin = 3.19141377377666 | erot = 2.40329594550704 | epot = -18.8772472483983 | etot = -13.2825375291146 -698000 ekin = 3.12971664175668 | erot = 2.36079934043281 | epot = -18.7730535110947 | etot = -13.2825375289052 -699000 ekin = 3.05458980626054 | erot = 2.31258576039904 | epot = -18.6497130952911 | etot = -13.2825375286315 -700000 ekin = 2.96718102298747 | erot = 2.26139197208619 | epot = -18.511110523382 | etot = -13.2825375283083 -701000 ekin = 2.86896613295136 | erot = 2.21057215459575 | epot = -18.3620758154883 | etot = -13.2825375279412 -702000 ekin = 2.76178671337415 | erot = 2.16397434352371 | epot = -18.2082985844344 | etot = -13.2825375275365 -703000 ekin = 2.6478712031048 | erot = 2.12574771744291 | epot = -18.0561564515416 | etot = -13.2825375309939 -704000 ekin = 2.52933762848166 | erot = 2.08674637122766 | epot = -17.8986215283831 | etot = -13.2825375286737 -705000 ekin = 2.41679696536635 | erot = 2.05664012325241 | epot = -17.7559746148874 | etot = -13.2825375262686 -706000 ekin = 2.30501007356423 | erot = 2.0611587655127 | epot = -17.6487063635301 | etot = -13.2825375244532 -707000 ekin = 2.19269241365679 | erot = 2.113750463821 | epot = -17.5889804021149 | etot = -13.2825375246371 -708000 ekin = 2.09960598348176 | erot = 2.19681319891601 | epot = -17.57895670939 | etot = -13.2825375269922 -709000 ekin = 2.01320280623464 | erot = 2.28016876647 | epot = -17.5759090980898 | etot = -13.2825375253852 -710000 ekin = 1.93302644427356 | erot = 2.37473228784994 | epot = -17.5902962580752 | etot = -13.2825375259517 -711000 ekin = 1.85957279067715 | erot = 2.47358324929754 | epot = -17.6156935666084 | etot = -13.2825375266337 -712000 ekin = 1.79282630268912 | erot = 2.56690430142539 | epot = -17.642268131402 | etot = -13.2825375272875 -713000 ekin = 1.73341814876089 | erot = 2.64462400340569 | epot = -17.6605796799123 | etot = -13.2825375277457 -714000 ekin = 1.68328438252143 | erot = 2.69817364688335 | epot = -17.6639955572831 | etot = -13.2825375278783 -715000 ekin = 1.64594117648568 | erot = 2.72207244107394 | epot = -17.6505511452113 | etot = -13.2825375276517 -716000 ekin = 1.62610172701181 | erot = 2.71479815151566 | epot = -17.6234374056764 | etot = -13.282537527149 -717000 ekin = 1.62864489627545 | erot = 2.67867233618631 | epot = -17.589854758993 | etot = -13.2825375265313 -718000 ekin = 1.65730138310094 | erot = 2.6189183926284 | epot = -17.5587573016927 | etot = -13.2825375259634 -719000 ekin = 1.71360335058015 | erot = 2.54235654223589 | epot = -17.5384974183669 | etot = -13.2825375255509 -720000 ekin = 1.79650653909672 | erot = 2.45621436685583 | epot = -17.5352584312718 | etot = -13.2825375253192 -721000 ekin = 1.90273489852489 | erot = 2.36731439641998 | epot = -17.5525868201814 | etot = -13.2825375252366 -722000 ekin = 2.02756635877135 | erot = 2.28163864595547 | epot = -17.5917425299821 | etot = -13.2825375252553 -723000 ekin = 2.16566245424335 | erot = 2.20411346294851 | epot = -17.6523134425365 | etot = -13.2825375253446 -724000 ekin = 2.31164907977026 | erot = 2.13844446404667 | epot = -17.7326310693194 | etot = -13.2825375255025 -725000 ekin = 2.46036017286876 | erot = 2.0869120441014 | epot = -17.8298097427178 | etot = -13.2825375257477 -726000 ekin = 2.60683496355671 | erot = 2.05013619406281 | epot = -17.9395086837224 | etot = -13.2825375261029 -727000 ekin = 2.74622028398704 | erot = 2.02690424050256 | epot = -18.0556620510616 | etot = -13.282537526572 -728000 ekin = 2.87374866259628 | erot = 2.01419303066656 | epot = -18.1704792203877 | etot = -13.2825375271249 -729000 ekin = 2.98490085178579 | erot = 2.00751009694371 | epot = -18.27494847642 | etot = -13.2825375276905 -730000 ekin = 3.07576690667731 | erot = 2.00160558070566 | epot = -18.359910015553 | etot = -13.28253752817 -731000 ekin = 3.14351022574244 | erot = 1.99146923020489 | epot = -18.4175169844133 | etot = -13.282537528466 -732000 ekin = 3.18676307284264 | erot = 1.97337750697634 | epot = -18.4426781083327 | etot = -13.2825375285137 -733000 ekin = 3.20579220152253 | erot = 1.9456870659553 | epot = -18.4340167957808 | etot = -13.282537528303 -734000 ekin = 3.20238921812918 | erot = 1.90917251422492 | epot = -18.3940992602234 | etot = -13.2825375278693 -735000 ekin = 3.17951096479738 | erot = 1.86680153237891 | epot = -18.3288500244819 | etot = -13.2825375273056 -736000 ekin = 3.14073865389039 | erot = 1.8230058759971 | epot = -18.2462820565793 | etot = -13.2825375266918 -737000 ekin = 3.08984658437012 | erot = 1.78292393032115 | epot = -18.1553080407961 | etot = -13.2825375261048 -738000 ekin = 3.03043228101277 | erot = 1.75161934959083 | epot = -18.0645891562027 | etot = -13.2825375255991 -739000 ekin = 2.96566842757407 | erot = 1.73346651117868 | epot = -17.9816724639599 | etot = -13.2825375252071 -740000 ekin = 2.89817088986259 | erot = 1.73175552877345 | epot = -17.912463943576 | etot = -13.28253752494 -741000 ekin = 2.82995232211993 | erot = 1.74850528634245 | epot = -17.8609951332633 | etot = -13.282537524801 -742000 ekin = 2.76247533972923 | erot = 1.78434362386512 | epot = -17.8293564883915 | etot = -13.2825375247972 -743000 ekin = 2.69668176519633 | erot = 1.83847103681881 | epot = -17.8176903269097 | etot = -13.2825375248946 -744000 ekin = 2.6331144461464 | erot = 1.90875045568272 | epot = -17.8244024269328 | etot = -13.2825375251037 -745000 ekin = 2.5719649351672 | erot = 1.99171779991018 | epot = -17.8462202604955 | etot = -13.2825375254181 -746000 ekin = 2.51311596152491 | erot = 2.0826421561814 | epot = -17.8782956435303 | etot = -13.282537525824 -747000 ekin = 2.45621024026481 | erot = 2.17571767245968 | epot = -17.9144654390156 | etot = -13.2825375262911 -748000 ekin = 2.4007641204603 | erot = 2.26445242853415 | epot = -17.9477540757611 | etot = -13.2825375267666 -749000 ekin = 2.34635697390621 | erot = 2.34231237598165 | epot = -17.9712068770626 | etot = -13.2825375271748 -750000 ekin = 2.29290375451926 | erot = 2.40359513867759 | epot = -17.9790364206262 | etot = -13.2825375274293 -751000 ekin = 2.24097207239074 | erot = 2.44437862835496 | epot = -17.9678882282051 | etot = -13.2825375274594 -752000 ekin = 2.19206377659927 | erot = 2.46328788147024 | epot = -17.9378891852944 | etot = -13.2825375272249 -753000 ekin = 2.01910736680425 | erot = 2.37844688257153 | epot = -17.6800917192355 | etot = -13.2825374698597 -754000 ekin = 2.03397419758721 | erot = 2.38379927539831 | epot = -17.7003109699574 | etot = -13.2825374969719 -755000 ekin = 2.10287082583243 | erot = 2.42269050537392 | epot = -17.808098775342 | etot = -13.2825374441357 -756000 ekin = 2.09556625459035 | erot = 2.40575096267731 | epot = -17.7838546607744 | etot = -13.2825374435067 -757000 ekin = 2.11013463605079 | erot = 2.39174642208689 | epot = -17.7844185011481 | etot = -13.2825374430104 -758000 ekin = 2.14991880608121 | erot = 2.38537981475823 | epot = -17.8178360635602 | etot = -13.2825374427207 -759000 ekin = 2.21691275096553 | erot = 2.38948785856312 | epot = -17.8889380522097 | etot = -13.2825374426811 -760000 ekin = 2.31141054899228 | erot = 2.40468264922822 | epot = -17.9986306411391 | etot = -13.2825374429186 -761000 ekin = 2.43175472397619 | erot = 2.42917556867249 | epot = -18.1434677360907 | etot = -13.282537443442 -762000 ekin = 2.57423243283704 | erot = 2.45878794779634 | epot = -18.3155578248644 | etot = -13.2825374442311 -763000 ekin = 2.73317609373997 | erot = 2.48721280702134 | epot = -18.5029263459876 | etot = -13.2825374452263 -764000 ekin = 2.90131643326679 | erot = 2.50663479900723 | epot = -18.690488678594 | etot = -13.28253744632 -765000 ekin = 3.07040159566699 | erot = 2.50879317366612 | epot = -18.8617322166939 | etot = -13.2825374473608 -766000 ekin = 3.23203071048149 | erot = 2.48644536532744 | epot = -19.0010135239876 | etot = -13.2825374481786 -767000 ekin = 3.37856609507255 | erot = 2.43498273995184 | epot = -19.0960862836549 | etot = -13.2825374486305 -768000 ekin = 3.50392633330507 | erot = 2.35374465383522 | epot = -19.1402084357865 | etot = -13.2825374486462 -769000 ekin = 3.60408080015212 | erot = 2.24656658386371 | epot = -19.1331848322651 | etot = -13.2825374482493 -770000 ekin = 3.67731902122504 | erot = 2.12129309978206 | epot = -19.0811495685446 | etot = -13.2825374475374 -771000 ekin = 3.72500466537174 | erot = 1.98803922980452 | epot = -18.9955813418785 | etot = -13.2825374467023 -772000 ekin = 3.73784328897891 | erot = 1.84847100615872 | epot = -18.8688517432933 | etot = -13.2825374481557 -773000 ekin = 3.73518377850858 | erot = 1.74399251375944 | epot = -18.761713737683 | etot = -13.2825374454149 -774000 ekin = 3.73326270400355 | erot = 1.69319142559955 | epot = -18.7089915837464 | etot = -13.2825374541433 -775000 ekin = 3.70600761043796 | erot = 1.6566239979388 | epot = -18.6451690563952 | etot = -13.2825374480184 -776000 ekin = 3.66620956029523 | erot = 1.65229490555453 | epot = -18.6010419136787 | etot = -13.282537447829 -777000 ekin = 3.61649590749819 | erot = 1.68124406448108 | epot = -18.5802774198126 | etot = -13.2825374478333 -778000 ekin = 3.55892172037955 | erot = 1.74156460696009 | epot = -18.5830237753754 | etot = -13.2825374480357 -779000 ekin = 3.49505249872284 | erot = 1.82861083535278 | epot = -18.6062007829277 | etot = -13.2825374488521 -780000 ekin = 3.42606052970244 | erot = 1.93200454593087 | epot = -18.6406025252668 | etot = -13.2825374496335 -781000 ekin = 3.35141348725842 | erot = 2.04005284573706 | epot = -18.6740037834645 | etot = -13.2825374504691 -782000 ekin = 3.2700234367696 | erot = 2.14152553729048 | epot = -18.6940864252466 | etot = -13.2825374511865 -783000 ekin = 3.18141085684875 | erot = 2.22636120811957 | epot = -18.690309516577 | etot = -13.2825374516087 -784000 ekin = 3.08656488529642 | erot = 2.28735807349748 | epot = -18.6564604104105 | etot = -13.2825374516166 -785000 ekin = 2.98843914069599 | erot = 2.32136711573499 | epot = -18.592343707635 | etot = -13.282537451204 -786000 ekin = 2.89178850824096 | erot = 2.3295414984193 | epot = -18.5038674571453 | etot = -13.2825374504851 -787000 ekin = 2.8023307080712 | erot = 2.31656731751225 | epot = -18.4014354752266 | etot = -13.2825374496432 -788000 ekin = 2.72556137551752 | erot = 2.28924565772307 | epot = -18.2973444820957 | etot = -13.2825374488551 -789000 ekin = 2.6656985022175 | erot = 2.25498711354848 | epot = -18.2032230640058 | etot = -13.2825374482399 -790000 ekin = 2.62507547599935 | erot = 2.22062577794683 | epot = -18.1282387017979 | etot = -13.2825374478518 -791000 ekin = 2.60400664952963 | erot = 2.19166523694291 | epot = -18.0782093341748 | etot = -13.2825374477022 -792000 ekin = 2.60095165935059 | erot = 2.17186849882108 | epot = -18.0553576059557 | etot = -13.282537447784 -793000 ekin = 2.61278727243034 | erot = 2.1630579474879 | epot = -18.0583826680031 | etot = -13.2825374480849 -794000 ekin = 2.63509078851047 | erot = 2.16503786006958 | epot = -18.0826660971656 | etot = -13.2825374485855 -795000 ekin = 2.66245645585368 | erot = 2.1756290014367 | epot = -18.1206229065374 | etot = -13.282537449247 -796000 ekin = 2.68895951870523 | erot = 2.19088748025581 | epot = -18.1623844489478 | etot = -13.2825374499868 -797000 ekin = 2.70892452688332 | erot = 2.2056406086122 | epot = -18.197102586158 | etot = -13.2825374506625 -798000 ekin = 2.71873874100197 | erot = 2.21455364270924 | epot = -18.2158298332998 | etot = -13.2825374495886 -799000 ekin = 2.70000299973817 | erot = 2.2105054534633 | epot = -18.1930459030985 | etot = -13.282537449897 -800000 ekin = 2.65392049094459 | erot = 2.17300546859124 | epot = -18.1094633784201 | etot = -13.2825374188843 -801000 ekin = 2.82505345316557 | erot = 2.13616134654269 | epot = -18.2437522542245 | etot = -13.2825374545162 -802000 ekin = 2.90470228885208 | erot = 2.10953657420558 | epot = -18.2967762804394 | etot = -13.2825374173817 -803000 ekin = 2.96775259915972 | erot = 2.08137573430732 | epot = -18.3316657516683 | etot = -13.2825374182013 -804000 ekin = 3.01419864043949 | erot = 2.05336319944923 | epot = -18.3500992582319 | etot = -13.2825374183431 -805000 ekin = 3.03950260644552 | erot = 2.02738087501351 | epot = -18.3494208998051 | etot = -13.2825374183461 -806000 ekin = 3.04147612131243 | erot = 2.00524180159513 | epot = -18.3292553411016 | etot = -13.2825374181941 -807000 ekin = 3.02009152298814 | erot = 1.98876426014739 | epot = -18.2913932010452 | etot = -13.2825374179097 -808000 ekin = 2.97716861753119 | erot = 1.97979280799342 | epot = -18.2394988430722 | etot = -13.2825374175476 -809000 ekin = 2.91576405138726 | erot = 1.98007542312432 | epot = -18.1783768916846 | etot = -13.282537417173 -810000 ekin = 2.83951999042134 | erot = 1.99102014259852 | epot = -18.1130775498589 | etot = -13.282537416839 -811000 ekin = 2.75216924199515 | erot = 2.01344070753323 | epot = -18.0481473661025 | etot = -13.2825374165741 -812000 ekin = 2.65727213726343 | erot = 2.04739495988655 | epot = -17.987204513533 | etot = -13.282537416383 -813000 ekin = 2.55815479837528 | erot = 2.09215794771562 | epot = -17.9328501623443 | etot = -13.2825374162534 -814000 ekin = 2.4579662372483 | erot = 2.14630993623329 | epot = -17.8868135896497 | etot = -13.2825374161681 -815000 ekin = 2.35976627216073 | erot = 2.20788718914275 | epot = -17.8501908774147 | etot = -13.2825374161112 -816000 ekin = 2.26657574981526 | erot = 2.27454135627298 | epot = -17.8236545221636 | etot = -13.2825374160753 -817000 ekin = 2.18134946483051 | erot = 2.3436713345316 | epot = -17.8075582154243 | etot = -13.2825374160622 -818000 ekin = 2.10686415434699 | erot = 2.41251844145424 | epot = -17.8019200118806 | etot = -13.2825374160794 -819000 ekin = 2.04554497125477 | erot = 2.47824070198672 | epot = -17.8063230893767 | etot = -13.2825374161352 -820000 ekin = 1.99927680186843 | erot = 2.53799486411919 | epot = -17.8198090822204 | etot = -13.2825374162328 -821000 ekin = 1.96925307966866 | erot = 2.58905270243613 | epot = -17.840843198472 | etot = -13.2825374163673 -822000 ekin = 1.95590272109404 | erot = 2.62895986973405 | epot = -17.8674000073523 | etot = -13.2825374165242 -823000 ekin = 1.95890926741904 | erot = 2.65572860619527 | epot = -17.8971752902976 | etot = -13.2825374166833 -824000 ekin = 1.977310461331 | erot = 2.66804286174235 | epot = -17.9278907398948 | etot = -13.2825374168215 -825000 ekin = 2.00964945329754 | erot = 2.66544750505568 | epot = -17.9576343752703 | etot = -13.2825374169171 -826000 ekin = 2.0541442314356 | erot = 2.64849047615147 | epot = -17.9851721245422 | etot = -13.2825374169552 -827000 ekin = 2.10884212221679 | erot = 2.61877894563757 | epot = -18.0101584847866 | etot = -13.2825374169322 -828000 ekin = 2.17172935733676 | erot = 2.57890618406652 | epot = -18.0331729582634 | etot = -13.2825374168601 -829000 ekin = 2.24077304904372 | erot = 2.5322165119978 | epot = -18.0555269778081 | etot = -13.2825374167666 -830000 ekin = 2.31389012815757 | erot = 2.48241157684725 | epot = -18.0788391216955 | etot = -13.2825374166907 -831000 ekin = 2.38886546625953 | erot = 2.43305573632076 | epot = -18.104458619251 | etot = -13.2825374166707 -832000 ekin = 2.46326915871406 | erot = 2.38708705021977 | epot = -18.1328936256668 | etot = -13.282537416733 -833000 ekin = 2.53443656409172 | erot = 2.34645691970375 | epot = -18.1634309006758 | etot = -13.2825374168804 -834000 ekin = 2.59956439097001 | erot = 2.31199374937919 | epot = -18.1940955574388 | etot = -13.2825374170896 -835000 ekin = 2.65594316002407 | erot = 2.28352232981187 | epot = -18.2220029071513 | etot = -13.2825374173153 -836000 ekin = 2.70130042716651 | erot = 2.26019210855364 | epot = -18.2440299532235 | etot = -13.2825374175034 -837000 ekin = 2.73418787966583 | erot = 2.24090837049561 | epot = -18.2576336677656 | etot = -13.2825374176041 -838000 ekin = 2.75431729315362 | erot = 2.22474076448287 | epot = -18.2615954752233 | etot = -13.2825374175868 -839000 ekin = 2.76274241572831 | erot = 2.21121141264461 | epot = -18.2564912458202 | etot = -13.2825374174473 -840000 ekin = 2.76179432909388 | erot = 2.20041723497348 | epot = -18.2447489812793 | etot = -13.282537417212 -841000 ekin = 2.75470877418902 | erot = 2.1929795872171 | epot = -18.2302257783439 | etot = -13.2825374169378 -842000 ekin = 2.74495192414829 | erot = 2.18982916717498 | epot = -18.2173185080269 | etot = -13.2825374167036 -843000 ekin = 2.73536701720752 | erot = 2.19185320338424 | epot = -18.2097576371796 | etot = -13.2825374165879 -844000 ekin = 2.72739699207957 | erot = 2.19948517299773 | epot = -18.2094195817172 | etot = -13.2825374166399 -845000 ekin = 2.72069680081942 | erot = 2.2123834314525 | epot = -18.2156176491199 | etot = -13.282537416848 -846000 ekin = 2.71335245842044 | erot = 2.22935501274494 | epot = -18.2252448883063 | etot = -13.2825374171409 -847000 ekin = 2.70267547682563 | erot = 2.24859000802352 | epot = -18.2338029022618 | etot = -13.2825374174127 -848000 ekin = 2.68627674917249 | erot = 2.26812231570546 | epot = -18.2369364824441 | etot = -13.2825374175662 -849000 ekin = 2.66300406346419 | erot = 2.28632293043157 | epot = -18.2318644114456 | etot = -13.2825374175499 -850000 ekin = 2.63341305155328 | erot = 2.30223030137244 | epot = -18.218180770297 | etot = -13.2825374173713 -851000 ekin = 2.59966042962012 | erot = 2.31561676234611 | epot = -18.1978146090528 | etot = -13.2825374170866 -852000 ekin = 2.5649330756416 | erot = 2.32681511046273 | epot = -18.1742856028756 | etot = -13.2825374167712 -853000 ekin = 2.53268458711828 | erot = 2.33642702442706 | epot = -18.1516490280431 | etot = -13.2825374164977 -854000 ekin = 2.50591352350999 | erot = 2.34503055401556 | epot = -18.1334814938378 | etot = -13.2825374163123 -855000 ekin = 2.48667404327569 | erot = 2.3529787337437 | epot = -18.1221901932468 | etot = -13.2825374162274 -856000 ekin = 2.47592780438371 | erot = 2.3603420277346 | epot = -18.1188072483454 | etot = -13.2825374162271 -857000 ekin = 2.47367803113421 | erot = 2.36697110010333 | epot = -18.1231865475261 | etot = -13.2825374162886 -858000 ekin = 2.47922391314762 | erot = 2.37260088410896 | epot = -18.1343622136269 | etot = -13.2825374163703 -859000 ekin = 2.49150776537562 | erot = 2.37701216170971 | epot = -18.1510573435355 | etot = -13.2825374164502 -860000 ekin = 2.50937686487663 | erot = 2.38013993767848 | epot = -18.1720542190715 | etot = -13.2825374165164 -861000 ekin = 2.53170635734158 | erot = 2.382118173112 | epot = -18.1963619470209 | etot = -13.2825374165673 -862000 ekin = 2.55742566397641 | erot = 2.38328933411273 | epot = -18.2232524146946 | etot = -13.2825374166054 -863000 ekin = 2.58549482989182 | erot = 2.38419488615669 | epot = -18.2522271326816 | etot = -13.2825374166331 -864000 ekin = 2.61488040894193 | erot = 2.38555368952377 | epot = -18.2829715151176 | etot = -13.2825374166519 -865000 ekin = 2.64455846197211 | erot = 2.38821849293994 | epot = -18.3153143715761 | etot = -13.282537416664 -866000 ekin = 2.67354800293375 | erot = 2.39309523430222 | epot = -18.3491806539087 | etot = -13.2825374166727 -867000 ekin = 2.70096216873101 | erot = 2.40101926625376 | epot = -18.3845188516697 | etot = -13.282537416685 -868000 ekin = 2.72584498237102 | erot = 2.41260829133849 | epot = -18.4209906905118 | etot = -13.2825374168023 -869000 ekin = 2.74685098517846 | erot = 2.42808376703703 | epot = -18.4574721690819 | etot = -13.2825374168664 -870000 ekin = 2.7633451632292 | erot = 2.44707202924713 | epot = -18.492954609437 | etot = -13.2825374169607 -871000 ekin = 2.77488977650291 | erot = 2.46856883210016 | epot = -18.52599602569 | etot = -13.2825374170869 -872000 ekin = 2.78115731189941 | erot = 2.49101078905502 | epot = -18.5547055181929 | etot = -13.2825374172384 -873000 ekin = 2.78190152481948 | erot = 2.51241399948397 | epot = -18.5768529417016 | etot = -13.2825374173982 -874000 ekin = 2.77696693727655 | erot = 2.53063897251365 | epot = -18.5901433273283 | etot = -13.2825374175381 -875000 ekin = 2.76636320238677 | erot = 2.54374754553387 | epot = -18.5926481655429 | etot = -13.2825374176222 -876000 ekin = 2.75040698328634 | erot = 2.55039472458546 | epot = -18.5833391254864 | etot = -13.2825374176146 -877000 ekin = 2.72989722871737 | erot = 2.55017286738757 | epot = -18.5626075135949 | etot = -13.28253741749 -878000 ekin = 2.70625700359845 | erot = 2.54382115285145 | epot = -18.5326155736941 | etot = -13.2825374172442 -879000 ekin = 2.68156506710304 | erot = 2.5332421375899 | epot = -18.4973446215902 | etot = -13.2825374168973 -880000 ekin = 2.65843100587721 | erot = 2.52132217105652 | epot = -18.4622905934235 | etot = -13.2825374164897 -881000 ekin = 2.63972432917675 | erot = 2.51160592655705 | epot = -18.4338676718058 | etot = -13.282537416072 -882000 ekin = 2.62822235346356 | erot = 2.50790034757638 | epot = -18.4186601167335 | etot = -13.2825374156936 -883000 ekin = 2.62626662018779 | erot = 2.51387422610971 | epot = -18.4226782616929 | etot = -13.2825374153954 -884000 ekin = 2.63550251587674 | erot = 2.53269091102144 | epot = -18.4507308421049 | etot = -13.2825374152068 -885000 ekin = 2.65673814602945 | erot = 2.56668643769325 | epot = -18.5059619988685 | etot = -13.2825374151458 -886000 ekin = 2.68991716922188 | erot = 2.61709355073984 | epot = -18.5895481351839 | etot = -13.2825374152222 -887000 ekin = 2.73417552912835 | erot = 2.6838152242605 | epot = -18.7005281688277 | etot = -13.2825374154388 -888000 ekin = 2.78795008305904 | erot = 2.76526591420808 | epot = -18.8357534130565 | etot = -13.2825374157894 -889000 ekin = 2.84912017691373 | erot = 2.85831711202064 | epot = -18.9899747051915 | etot = -13.2825374162572 -890000 ekin = 2.91517691409144 | erot = 2.95839462905156 | epot = -19.1561089599533 | etot = -13.2825374168103 -891000 ekin = 2.98341766730812 | erot = 3.05976765321724 | epot = -19.325722737928 | etot = -13.2825374174026 -892000 ekin = 3.05115351194122 | erot = 3.15603968509377 | epot = -19.4897306150129 | etot = -13.2825374179779 -893000 ekin = 3.11590366932995 | erot = 3.24080527058909 | epot = -19.6392463583964 | etot = -13.2825374184774 -894000 ekin = 3.17554452677574 | erot = 3.30838806048503 | epot = -19.7664700061104 | etot = -13.2825374188496 -895000 ekin = 3.22839008199059 | erot = 3.35454380329715 | epot = -19.8654713043472 | etot = -13.2825374190595 -896000 ekin = 3.27319974841242 | erot = 3.37700709675264 | epot = -19.9327442642579 | etot = -13.2825374190928 -897000 ekin = 3.30912548213112 | erot = 3.37578333286277 | epot = -19.967446233953 | etot = -13.2825374189591 -898000 ekin = 3.33561719165196 | erot = 3.3531309986516 | epot = -19.9712856089931 | etot = -13.2825374186895 -899000 ekin = 3.35230310065721 | erot = 3.31323476899373 | epot = -19.9480752879843 | etot = -13.2825374183334 -900000 ekin = 3.35886034343544 | erot = 3.26162723368974 | epot = -19.9030249950731 | etot = -13.2825374179479 -901000 ekin = 3.35489762596209 | erot = 3.20446448625264 | epot = -19.8418995298029 | etot = -13.2825374175882 -902000 ekin = 3.33988398696538 | erot = 3.14778460706124 | epot = -19.7702060113224 | etot = -13.2825374172958 -903000 ekin = 3.31316641783821 | erot = 3.09687096396604 | epot = -19.6925747988938 | etot = -13.2825374170895 -904000 ekin = 3.27411465308455 | erot = 3.05580881507587 | epot = -19.6124608851232 | etot = -13.2825374169628 -905000 ekin = 3.22240761769978 | erot = 3.02727711778411 | epot = -19.5322221523689 | etot = -13.282537416885 -906000 ekin = 3.15843123273498 | erot = 3.01257047454492 | epot = -19.4535391240911 | etot = -13.2825374168112 -907000 ekin = 3.08369712964382 | erot = 3.01180553940022 | epot = -19.3780400857413 | etot = -13.2825374166972 -908000 ekin = 3.00113487274611 | erot = 3.02423547951158 | epot = -19.3079077687759 | etot = -13.2825374165182 -909000 ekin = 2.91509126886064 | erot = 3.0485809791401 | epot = -19.2462096642835 | etot = -13.2825374162828 -910000 ekin = 2.83091809167562 | erot = 3.08328866526031 | epot = -19.1967441729738 | etot = -13.2825374160379 -911000 ekin = 2.7541604271422 | erot = 3.1266566210814 | epot = -19.1633544640806 | etot = -13.282537415857 -912000 ekin = 2.68982240100996 | erot = 3.1767030385921 | epot = -19.1490628553551 | etot = -13.2825374157531 -913000 ekin = 2.64026279373643 | erot = 3.23106967523778 | epot = -19.1538698849232 | etot = -13.282537415949 -914000 ekin = 2.60494541465082 | erot = 3.28757760697213 | epot = -19.1750604377642 | etot = -13.2825374161413 -915000 ekin = 2.58331294239456 | erot = 3.34356245911015 | epot = -19.2094128182448 | etot = -13.2825374167401 -916000 ekin = 2.57222527647779 | erot = 3.39542630316431 | epot = -19.2501889969159 | etot = -13.2825374172738 -917000 ekin = 2.56717379817942 | erot = 3.43991413449175 | epot = -19.2896253504428 | etot = -13.2825374177716 -918000 ekin = 2.56366862210109 | erot = 3.47431911616615 | epot = -19.3205251564115 | etot = -13.2825374181443 -919000 ekin = 2.55808580304574 | erot = 3.49688251813148 | epot = -19.3375057395072 | etot = -13.28253741833 -920000 ekin = 2.54828083364558 | erot = 3.5070678678649 | epot = -19.3378861198184 | etot = -13.2825374183079 -921000 ekin = 2.53385837590705 | erot = 3.50557961685233 | epot = -19.3219754108608 | etot = -13.2825374181014 -922000 ekin = 2.51606053239869 | erot = 3.49409623216883 | epot = -19.2926941823441 | etot = -13.2825374177766 -923000 ekin = 2.49728908788132 | erot = 3.47476611576438 | epot = -19.2545926210732 | etot = -13.2825374174275 -924000 ekin = 2.48035717202194 | erot = 3.44958564398511 | epot = -19.2124802331591 | etot = -13.2825374171521 -925000 ekin = 2.46765713254659 | erot = 3.41982437264767 | epot = -19.1700189222178 | etot = -13.2825374170235 -926000 ekin = 2.46048446158288 | erot = 3.38566546873097 | epot = -19.1286873473806 | etot = -13.2825374170668 -927000 ekin = 2.45872404317125 | erot = 3.34617863031278 | epot = -19.0874400907354 | etot = -13.2825374172514 -928000 ekin = 2.46097855171065 | erot = 3.29964380838023 | epot = -19.0431597775946 | etot = -13.2825374175038 -929000 ekin = 2.46505358069594 | erot = 3.24413140257229 | epot = -18.991722401002 | etot = -13.2825374177338 -930000 ekin = 2.46859437787823 | erot = 3.17816487157566 | epot = -18.9292966673187 | etot = -13.2825374178649 -931000 ekin = 2.46965047267191 | erot = 3.10127887080617 | epot = -18.8534667613313 | etot = -13.2825374178532 -932000 ekin = 2.4670173255647 | erot = 3.01434778959557 | epot = -18.7639025328451 | etot = -13.2825374176848 -933000 ekin = 2.46031519134382 | erot = 2.9197399878057 | epot = -18.6625925965562 | etot = -13.2825374174067 -934000 ekin = 2.44985996562476 | erot = 2.82081794784481 | epot = -18.5532153305218 | etot = -13.2825374170523 -935000 ekin = 2.436420580333 | erot = 2.72162862765433 | epot = -18.4405866246576 | etot = -13.2825374166703 -936000 ekin = 2.42095423708767 | erot = 2.62651830215161 | epot = -18.3300099555418 | etot = -13.2825374163026 -937000 ekin = 2.40438434932027 | erot = 2.53973621279557 | epot = -18.226657978095 | etot = -13.2825374159791 -938000 ekin = 2.38744919935998 | erot = 2.4651292336249 | epot = -18.135115848703 | etot = -13.2825374157181 -939000 ekin = 2.37062067073867 | erot = 2.40593643839711 | epot = -18.0590945246642 | etot = -13.2825374155285 -940000 ekin = 2.35407564445261 | erot = 2.36465978724872 | epot = -18.0012728471164 | etot = -13.2825374154151 -941000 ekin = 2.33770002396805 | erot = 2.3429775907629 | epot = -17.9632150301122 | etot = -13.2825374153812 -942000 ekin = 2.3211100477539 | erot = 2.34167204177044 | epot = -17.9453195049536 | etot = -13.2825374154293 -943000 ekin = 2.30368578977883 | erot = 2.36056240878928 | epot = -17.9467856141281 | etot = -13.28253741556 -944000 ekin = 2.28462216192276 | erot = 2.39846175869457 | epot = -17.965621336385 | etot = -13.2825374157677 -945000 ekin = 2.2630091294477 | erot = 2.45319770839139 | epot = -17.9987442538757 | etot = -13.2825374160366 -946000 ekin = 2.23795189081835 | erot = 2.52174524491464 | epot = -18.0422345520714 | etot = -13.2825374163384 -947000 ekin = 2.20873145000821 | erot = 2.60050188215201 | epot = -18.0917707487932 | etot = -13.282537416633 -948000 ekin = 2.17498954570766 | erot = 2.68569096156255 | epot = -18.1432179241464 | etot = -13.2825374168762 -949000 ekin = 2.13690579381781 | erot = 2.77382147859291 | epot = -18.1932646894412 | etot = -13.2825374170305 -950000 ekin = 2.09532426392926 | erot = 2.86208910103834 | epot = -18.2399507820441 | etot = -13.2825374170765 -951000 ekin = 2.05179334892108 | erot = 2.94860198731117 | epot = -18.2829327532513 | etot = -13.282537417019 -952000 ekin = 2.00850116617196 | erot = 3.03236285196215 | epot = -18.3234014350193 | etot = -13.2825374168852 -953000 ekin = 1.96811370411823 | erot = 3.11301524923778 | epot = -18.3636663700751 | etot = -13.2825374167191 -954000 ekin = 1.93354422096465 | erot = 3.19043207950452 | epot = -18.4065137170385 | etot = -13.2825374165694 -955000 ekin = 1.90769299354898 | erot = 3.26426019429227 | epot = -18.4544906043215 | etot = -13.2825374164802 -956000 ekin = 1.89319483668346 | erot = 3.3335310510213 | epot = -18.5092633041882 | etot = -13.2825374164834 -957000 ekin = 1.89220136687493 | erot = 3.39641763043281 | epot = -18.5711564139026 | etot = -13.2825374165948 -958000 ekin = 1.90621184327196 | erot = 3.45018116338437 | epot = -18.6389304234696 | etot = -13.2825374168133 -959000 ekin = 1.93595602572738 | erot = 3.49131884016615 | epot = -18.7098122830149 | etot = -13.2825374171214 -960000 ekin = 1.98132739808155 | erot = 3.51589596586286 | epot = -18.7797607814332 | etot = -13.2825374174888 -961000 ekin = 2.04135467404736 | erot = 3.52022622800403 | epot = -18.8441183199515 | etot = -13.2825374179001 -962000 ekin = 2.11395441310799 | erot = 3.50134462367084 | epot = -18.8978364550807 | etot = -13.2825374183019 -963000 ekin = 2.19624676899701 | erot = 3.45688460164827 | epot = -18.9356687892675 | etot = -13.2825374186222 -964000 ekin = 2.28502253915305 | erot = 3.38607259923977 | epot = -18.9536325572173 | etot = -13.2825374188245 -965000 ekin = 2.37703902445876 | erot = 3.290048679397 | epot = -18.9496251223776 | etot = -13.2825374185219 -966000 ekin = 2.47063968725093 | erot = 3.1723513983338 | epot = -18.9255285040288 | etot = -13.2825374184441 -967000 ekin = 2.56372995923146 | erot = 3.03797961445187 | epot = -18.8842469918799 | etot = -13.2825374181965 -968000 ekin = 2.65424153344269 | erot = 2.89333166097639 | epot = -18.8301106122161 | etot = -13.282537417797 -969000 ekin = 2.74102206186552 | erot = 2.74597895251273 | epot = -18.7695384316796 | etot = -13.2825374173014 -970000 ekin = 2.82317857356224 | erot = 2.604190086995 | epot = -18.7099060774559 | etot = -13.2825374168987 -971000 ekin = 2.8994689638118 | erot = 2.4760495859706 | epot = -18.6580559662902 | etot = -13.2825374165078 -972000 ekin = 2.9692788351105 | erot = 2.36783972481189 | epot = -18.6196559761964 | etot = -13.282537416274 -973000 ekin = 3.03160430536472 | erot = 2.2837390116559 | epot = -18.5978807332491 | etot = -13.2825374162285 -974000 ekin = 3.08487810189262 | erot = 2.22552920107224 | epot = -18.5929447193212 | etot = -13.2825374163564 -975000 ekin = 3.12708218339791 | erot = 2.19270938701088 | epot = -18.6023289870154 | etot = -13.2825374166067 -976000 ekin = 3.15606698313496 | erot = 2.18294126797245 | epot = -18.6215456680199 | etot = -13.2825374169125 -977000 ekin = 3.16994500148915 | erot = 2.19267118134068 | epot = -18.6451536000414 | etot = -13.2825374172116 -978000 ekin = 3.16742946230438 | erot = 2.21776877388408 | epot = -18.6677356536463 | etot = -13.2825374174579 -979000 ekin = 3.14804045634032 | erot = 2.25406876454721 | epot = -18.6846466385122 | etot = -13.2825374176247 -980000 ekin = 3.11216367300116 | erot = 2.29776911310777 | epot = -18.6924702038109 | etot = -13.282537417702 -981000 ekin = 3.06099214892659 | erot = 2.3456929996696 | epot = -18.6892225662862 | etot = -13.28253741769 -982000 ekin = 2.99639964718071 | erot = 2.39544433336442 | epot = -18.6743813981403 | etot = -13.2825374175951 -983000 ekin = 2.92078844001815 | erot = 2.44547840699747 | epot = -18.6488042644435 | etot = -13.2825374174279 -984000 ekin = 2.83693459158518 | erot = 2.49508912549767 | epot = -18.6145611342876 | etot = -13.2825374172048 -985000 ekin = 2.74783419632812 | erot = 2.5443043349293 | epot = -18.574675948205 | etot = -13.2825374169476 -986000 ekin = 2.65654531631453 | erot = 2.59369131479764 | epot = -18.5327740477957 | etot = -13.2825374166835 -987000 ekin = 2.56602543639744 | erot = 2.64409903932047 | epot = -18.4926618921587 | etot = -13.2825374164408 -988000 ekin = 2.47897321242724 | erot = 2.69638105728562 | epot = -18.4578916859573 | etot = -13.2825374162445 -989000 ekin = 2.39763961356463 | erot = 2.75059396001095 | epot = -18.4307709898088 | etot = -13.2825374162332 -990000 ekin = 2.32368779513216 | erot = 2.8060334288419 | epot = -18.4122586401602 | etot = -13.2825374161862 -991000 ekin = 2.25825301239778 | erot = 2.86226671700632 | epot = -18.403057145624 | etot = -13.2825374162199 -992000 ekin = 2.20187988804497 | erot = 2.91825634883864 | epot = -18.40267365322 | etot = -13.2825374163364 -993000 ekin = 2.15452775813786 | erot = 2.97231721272995 | epot = -18.4093823873994 | etot = -13.2825374165316 -994000 ekin = 2.1156117684003 | erot = 3.02214023540268 | epot = -18.4202894205965 | etot = -13.2825374167935 -995000 ekin = 2.0840816135671 | erot = 3.0648940369717 | epot = -18.4315130676401 | etot = -13.2825374171013 -996000 ekin = 2.05854312781033 | erot = 3.09743221589021 | epot = -18.4385127611221 | etot = -13.2825374174216 -997000 ekin = 2.03742523644506 | erot = 3.11662356541409 | epot = -18.4365862195703 | etot = -13.2825374177112 -998000 ekin = 2.0191844917443 | erot = 3.11978989754515 | epot = -18.4215118072117 | etot = -13.2825374179223 -999000 ekin = 2.00252382756565 | erot = 3.10518925660486 | epot = -18.3902505021827 | etot = -13.2825374180121 -1000000 ekin = 1.98658902728357 | erot = 3.07244218051013 | epot = -18.341568625748 | etot = -13.2825374179543 - 1000000 0.088292846 -1.1874188 0.041070751 -1.0221862 -7.1515284e-05 -Loop time of 31.8631 on 4 procs for 1000000 steps with 16 atoms - -Performance: 27116.007 tau/day, 31384.268 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.7557 | 14.198 | 24.52 | 210.8 | 44.56 -Bond | 0.22678 | 0.45105 | 0.74273 | 29.9 | 1.42 -Neigh | 0.00012 | 0.00012675 | 0.00013 | 0.0 | 0.00 -Comm | 2.6837 | 2.8338 | 3.0258 | 7.8 | 8.89 -Output | 2e-05 | 2.75e-05 | 3e-05 | 0.0 | 0.00 -Modify | 0.43472 | 0.8763 | 1.3871 | 38.7 | 2.75 -Other | | 13.5 | | | 42.38 - -Nlocal: 4 ave 7 max 1 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 10.5 ave 12 max 9 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 38.75 ave 63 max 11 min -Histogram: 1 0 0 0 0 1 1 0 0 1 - -Total # of neighbors = 155 -Ave neighs/atom = 9.6875 -Ave special neighs/atom = 3.75 -Neighbor list builds = 6 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:31 diff --git a/examples/mliap/compute.mliap.descriptor b/examples/mliap/compute.mliap.descriptor new file mode 100644 index 0000000000..c3fc432886 --- /dev/null +++ b/examples/mliap/compute.mliap.descriptor @@ -0,0 +1,19 @@ +# LAMMPS SNAP parameters for MLIAP compute example + +# required +rcutfac 1.0 +twojmax 2 + +# elements + +nelems 2 +elems A B +radelems 2.3 2.0 +welems 1.0 0.96 + +# optional + +rfac0 0.99363 +rmin0 0 +bzeroflag 0 +switchflag 0 diff --git a/examples/mliap/in.mliap.quadratic.compute b/examples/mliap/in.mliap.quadratic.compute new file mode 100644 index 0000000000..6b346392fa --- /dev/null +++ b/examples/mliap/in.mliap.quadratic.compute @@ -0,0 +1,95 @@ +# Demonstrate MLIAP quadratic compute + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +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 reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_coeff * * ${zblz} ${zblz} + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 1 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string & +"${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute vb all snav/atom ${snap_options} +compute db all snad/atom ${snap_options} + +# perform sums over atoms + +group snapgroup1 type 1 +group snapgroup2 type 2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_100 equal c_db[2][100] + +# set up compute snap generating global array + +compute snap all mliap descriptor sna compute.mliap.descriptor model quadratic 2 21 +fix snap all ave/time 1 1 1 c_snap[*] file compute.quadratic.dat mode vector + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) +# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap + +thermo_style custom & + pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 & + c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] +thermo_modify norm no + +# dump mydump_db all custom 1000 dump_db id c_db[*] +# dump_modify mydump_db sort id + +# Run MD + +run ${nsteps} diff --git a/examples/mliap/in.mliap.snap.compute b/examples/mliap/in.mliap.snap.compute new file mode 100644 index 0000000000..4b88a3e52d --- /dev/null +++ b/examples/mliap/in.mliap.snap.compute @@ -0,0 +1,95 @@ +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +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 reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_coeff * * ${zblz} ${zblz} + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 0 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string & +"${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute vb all snav/atom ${snap_options} +compute db all snad/atom ${snap_options} + +# perform sums over atoms + +group snapgroup1 type 1 +group snapgroup2 type 2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_25 equal c_db[2][25] + +# set up compute snap generating global array + +compute snap all mliap descriptor sna compute.mliap.descriptor model linear 2 6 +fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(B_{000}^i, all i of type 2) +# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap + +thermo_style custom & + pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 & + c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] +thermo_modify norm no + +# dump mydump_db all custom 1000 dump_db id c_db[*] +# dump_modify mydump_db sort id + +# Run MD + +run ${nsteps} diff --git a/examples/mliap/log.03Jul20.mliap.quadratic.compute.g++.1 b/examples/mliap/log.03Jul20.mliap.quadratic.compute.g++.1 new file mode 100644 index 0000000000..d5226cec89 --- /dev/null +++ b/examples/mliap/log.03Jul20.mliap.quadratic.compute.g++.1 @@ -0,0 +1,199 @@ +LAMMPS (15 Jun 2020) +# Demonstrate MLIAP quadratic compute + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 1 +variable ny equal ${nrep} +variable ny equal 1 +variable nz equal ${nrep} +variable nz equal 1 + +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 1 0 ${ny} 0 ${nz} +region box block 0 1 0 1 0 ${nz} +region box block 0 1 0 1 0 1 +create_box 2 box +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 2 atoms + create_atoms CPU = 0.000 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# set up reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_style zbl 4 ${zblcutouter} +pair_style zbl 4 4.8 +pair_coeff * * ${zblz} ${zblz} +pair_coeff * * 73 ${zblz} +pair_coeff * * 73 73 + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 1 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" +1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 +compute vb all snav/atom ${snap_options} +compute vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 +compute db all snad/atom ${snap_options} +compute db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 + +# perform sums over atoms + +group snapgroup1 type 1 +0 atoms in group snapgroup1 +group snapgroup2 type 2 +2 atoms in group snapgroup2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_100 equal c_db[2][100] + +# set up compute snap generating global array + +compute snap all mliap descriptor sna compute.mliap.descriptor model quadratic 2 21 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.quadratic.dat mode vector + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) +# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap + +thermo_style custom pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] +thermo_modify norm no + +# dump mydump_db all custom 1000 dump_db id c_db[*] +# dump_modify mydump_db sort id + +# Run MD + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 22.45 | 22.45 | 22.45 Mbytes +PotEng Pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] + 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 +Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms + +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 | 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 | | 1e-06 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 853 ave 853 max 853 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 330 ave 330 max 330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 660 ave 660 max 660 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 660 +Ave neighs/atom = 330 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mliap/log.03Jul20.mliap.quadratic.compute.g++.4 b/examples/mliap/log.03Jul20.mliap.quadratic.compute.g++.4 new file mode 100644 index 0000000000..dfa6483b53 --- /dev/null +++ b/examples/mliap/log.03Jul20.mliap.quadratic.compute.g++.4 @@ -0,0 +1,200 @@ +LAMMPS (15 Jun 2020) +# Demonstrate MLIAP quadratic compute + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 1 +variable ny equal ${nrep} +variable ny equal 1 +variable nz equal ${nrep} +variable nz equal 1 + +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 1 0 ${ny} 0 ${nz} +region box block 0 1 0 1 0 ${nz} +region box block 0 1 0 1 0 1 +create_box 2 box +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) + 1 by 2 by 2 MPI processor grid +create_atoms 2 box +Created 2 atoms + create_atoms CPU = 0.001 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# set up reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_style zbl 4 ${zblcutouter} +pair_style zbl 4 4.8 +pair_coeff * * ${zblz} ${zblz} +pair_coeff * * 73 ${zblz} +pair_coeff * * 73 73 + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 1 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" +1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 +compute vb all snav/atom ${snap_options} +compute vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 +compute db all snad/atom ${snap_options} +compute db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 + +# perform sums over atoms + +group snapgroup1 type 1 +0 atoms in group snapgroup1 +group snapgroup2 type 2 +2 atoms in group snapgroup2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_100 equal c_db[2][100] + +# set up compute snap generating global array + +compute snap all mliap descriptor sna compute.mliap.descriptor model quadratic 2 21 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.quadratic.dat mode vector + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) +# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap + +thermo_style custom pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] +thermo_modify norm no + +# dump mydump_db all custom 1000 dump_db id c_db[*] +# dump_modify mydump_db sort id + +# Run MD + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:964) +Per MPI rank memory allocation (min/avg/max) = 22.18 | 22.18 | 22.18 Mbytes +PotEng Pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] + 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 +Loop time of 2e-06 on 4 procs for 0 steps with 2 atoms + +100.0% 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 | 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 | | 2e-06 | | |100.00 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 734.5 ave 735 max 734 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 82.5 ave 177 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +FullNghs: 165 ave 330 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 660 +Ave neighs/atom = 330 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mliap/log.03Jul20.mliap.snap.compute.g++.1 b/examples/mliap/log.03Jul20.mliap.snap.compute.g++.1 new file mode 100644 index 0000000000..083d451afa --- /dev/null +++ b/examples/mliap/log.03Jul20.mliap.snap.compute.g++.1 @@ -0,0 +1,199 @@ +LAMMPS (15 Jun 2020) +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 1 +variable ny equal ${nrep} +variable ny equal 1 +variable nz equal ${nrep} +variable nz equal 1 + +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 1 0 ${ny} 0 ${nz} +region box block 0 1 0 1 0 ${nz} +region box block 0 1 0 1 0 1 +create_box 2 box +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 2 atoms + create_atoms CPU = 0.001 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# set up reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_style zbl 4 ${zblcutouter} +pair_style zbl 4 4.8 +pair_coeff * * ${zblz} ${zblz} +pair_coeff * * 73 ${zblz} +pair_coeff * * 73 73 + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 0 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" +1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 +compute vb all snav/atom ${snap_options} +compute vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 +compute db all snad/atom ${snap_options} +compute db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 + +# perform sums over atoms + +group snapgroup1 type 1 +0 atoms in group snapgroup1 +group snapgroup2 type 2 +2 atoms in group snapgroup2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_25 equal c_db[2][25] + +# set up compute snap generating global array + +compute snap all mliap descriptor sna compute.mliap.descriptor model linear 2 6 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(B_{000}^i, all i of type 2) +# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap + +thermo_style custom pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] +thermo_modify norm no + +# dump mydump_db all custom 1000 dump_db id c_db[*] +# dump_modify mydump_db sort id + +# Run MD + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes +PotEng Pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] + 322.86952 1505558.1 364182.88 -240.25066 1381.7961 322.86952 1505558.1 364182.88 -240.25066 1381.7961 +Loop time of 0 on 1 procs for 0 steps with 2 atoms + +0.0% 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 | 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 | | 0 | | | 0.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 853 ave 853 max 853 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 330 ave 330 max 330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 660 ave 660 max 660 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 660 +Ave neighs/atom = 330 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mliap/log.03Jul20.mliap.snap.compute.g++.4 b/examples/mliap/log.03Jul20.mliap.snap.compute.g++.4 new file mode 100644 index 0000000000..ebedaee049 --- /dev/null +++ b/examples/mliap/log.03Jul20.mliap.snap.compute.g++.4 @@ -0,0 +1,200 @@ +LAMMPS (15 Jun 2020) +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 1 +variable ny equal ${nrep} +variable ny equal 1 +variable nz equal ${nrep} +variable nz equal 1 + +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 1 0 ${ny} 0 ${nz} +region box block 0 1 0 1 0 ${nz} +region box block 0 1 0 1 0 1 +create_box 2 box +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) + 1 by 2 by 2 MPI processor grid +create_atoms 2 box +Created 2 atoms + create_atoms CPU = 0.001 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# set up reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_style zbl 4 ${zblcutouter} +pair_style zbl 4 4.8 +pair_coeff * * ${zblz} ${zblz} +pair_coeff * * 73 ${zblz} +pair_coeff * * 73 73 + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 0 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" +1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 +compute vb all snav/atom ${snap_options} +compute vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 +compute db all snad/atom ${snap_options} +compute db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 + +# perform sums over atoms + +group snapgroup1 type 1 +0 atoms in group snapgroup1 +group snapgroup2 type 2 +2 atoms in group snapgroup2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_25 equal c_db[2][25] + +# set up compute snap generating global array + +compute snap all mliap descriptor sna compute.mliap.descriptor model linear 2 6 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(B_{000}^i, all i of type 2) +# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap + +thermo_style custom pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] +thermo_modify norm no + +# dump mydump_db all custom 1000 dump_db id c_db[*] +# dump_modify mydump_db sort id + +# Run MD + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:964) +Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.7 Mbytes +PotEng Pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] + 322.86952 1505558.1 364182.88 -240.25066 1381.7961 322.86952 1505558.1 364182.88 -240.25066 1381.7961 +Loop time of 3.25e-06 on 4 procs for 0 steps with 2 atoms + +115.4% 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 | 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 | | 3.25e-06 | | |100.00 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 734.5 ave 735 max 734 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 82.5 ave 177 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +FullNghs: 165 ave 330 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 660 +Ave neighs/atom = 330 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/msst/log.27Nov18.msst.g++.1 b/examples/msst/log.30Jun20.msst.g++.1 similarity index 75% rename from examples/msst/log.27Nov18.msst.g++.1 rename to examples/msst/log.30Jun20.msst.g++.1 index 4b18e67702..1e0e083620 100644 --- a/examples/msst/log.27Nov18.msst.g++.1 +++ b/examples/msst/log.30Jun20.msst.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (27 Nov 2018) +LAMMPS (30 Jun 2020) using 1 OpenMP thread(s) per MPI task # LJ test of msst shock dynamics @@ -21,7 +21,7 @@ Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602) 1 by 1 by 1 MPI processor grid create_atoms 1 region box1 Created 23328 atoms - Time spent = 0.00902033 secs + create_atoms CPU = 0.007 seconds mass 1 40.00 @@ -50,7 +50,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 17.86 | 17.86 | 17.86 Mbytes +Per MPI rank memory allocation (min/avg/max) = 17.85 | 17.85 | 17.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 600 -1943.9014 0 -134.75058 992.06384 10 586.44651 -1917.3971 0 -149.11346 1306.17 @@ -63,30 +63,30 @@ Step Temp E_pair E_mol TotEng Press 80 300.28534 -1056.589 0 -151.15321 8324.8812 90 305.83368 -1073.3097 0 -151.14426 8175.2478 100 304.06857 -1067.9843 0 -151.14112 8191.234 -Loop time of 3.49498 on 1 procs for 100 steps with 23328 atoms +Loop time of 3.62419 on 1 procs for 100 steps with 23328 atoms -Performance: 4.944 ns/day, 4.854 hours/ns, 28.612 timesteps/s +Performance: 4.768 ns/day, 5.034 hours/ns, 27.592 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.354 | 3.354 | 3.354 | 0.0 | 95.97 -Neigh | 0.074059 | 0.074059 | 0.074059 | 0.0 | 2.12 -Comm | 0.020118 | 0.020118 | 0.020118 | 0.0 | 0.58 -Output | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.03 -Modify | 0.034063 | 0.034063 | 0.034063 | 0.0 | 0.97 -Other | | 0.01168 | | | 0.33 +Pair | 3.4606 | 3.4606 | 3.4606 | 0.0 | 95.49 +Neigh | 0.065469 | 0.065469 | 0.065469 | 0.0 | 1.81 +Comm | 0.030757 | 0.030757 | 0.030757 | 0.0 | 0.85 +Output | 0.0024359 | 0.0024359 | 0.0024359 | 0.0 | 0.07 +Modify | 0.049582 | 0.049582 | 0.049582 | 0.0 | 1.37 +Other | | 0.01537 | | | 0.42 -Nlocal: 23328 ave 23328 max 23328 min +Nlocal: 23328.0 ave 23328.0 max 23328.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 22235 ave 22235 max 22235 min +Nghost: 22235.0 ave 22235.0 max 22235.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.18372e+06 ave 2.18372e+06 max 2.18372e+06 min +Neighs: 2183715.0 ave 2183715.0 max 2183715.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2183715 -Ave neighs/atom = 93.6092 +Ave neighs/atom = 93.60918209876543 Neighbor list builds = 1 Dangerous builds = 0 unfix 2 @@ -95,9 +95,9 @@ unfix 2 fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01 MSST parameters: Shock in z direction - Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02 - Shock velocity = 2.80000e+01 - Artificial viscosity (units of mass/length/time) = 3.00000e+02 + Cell mass-like parameter qmass (units of mass^2/length^4) = 200 + Shock velocity = 28 + Artificial viscosity (units of mass/length/time) = 300 Initial pressure calculated on first step Initial volume calculated on first step Initial energy calculated on first step @@ -121,11 +121,11 @@ thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_d #dump_modify 3 pad 3 run 100 -Fix MSST v0 = 8.97521e+05 -Fix MSST p0 = 8.10679e+03 -Fix MSST e0 = to be -1.51141e+02 -Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of 1.00000e-02 -Per MPI rank memory allocation (min/avg/max) = 18.99 | 18.99 | 18.99 Mbytes +Fix MSST v0 = 897520.7 +Fix MSST p0 = 8106.7886 +Fix MSST e0 = -151.14112 +Fix MSST initial strain rate of -0.032011238 established by reducing temperature by factor of 0.01 +Per MPI rank memory allocation (min/avg/max) = 18.98 | 18.98 | 18.98 Mbytes Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst 100 301.02788 907.67474 -1058.8159 96.4602 96.4602 96.4602 8242.1214 8202.9779 8095.8693 -151.14112 1.5203428 -10.919311 0 0 9.1684318 110 297.71411 897.68288 -1048.8859 96.4602 96.4602 96.399397 8347.6253 8303.7121 8220.7572 -151.20299 1.439058 28.652258 0.017649501 -0.55980494 5.7336721 @@ -138,30 +138,30 @@ Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lg 180 304.99 919.62151 -1071.3588 96.4602 96.4602 96.022824 8461.5542 8343.1436 8484.9824 -151.73733 0.99203387 -235.51793 0.12695926 -4.4693063 -15.685622 190 305.1148 919.99782 -1071.7807 96.4602 96.4602 95.9748 8498.7562 8371.4217 8514.4473 -151.78288 0.93937416 -273.43964 0.1408996 -5.0266132 -18.403999 200 306.45829 924.0488 -1075.8787 96.4602 96.4602 95.927931 8488.9509 8385.2408 8529.6443 -151.82991 0.88654815 -324.00777 0.15450451 -5.583645 -21.055149 -Loop time of 5.50267 on 1 procs for 100 steps with 23328 atoms +Loop time of 7.9807 on 1 procs for 100 steps with 23328 atoms -Performance: 3.140 ns/day, 7.643 hours/ns, 18.173 timesteps/s +Performance: 2.165 ns/day, 11.084 hours/ns, 12.530 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.7512 | 4.7512 | 4.7512 | 0.0 | 86.34 -Neigh | 0.14916 | 0.14916 | 0.14916 | 0.0 | 2.71 -Comm | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.38 -Output | 0.010999 | 0.010999 | 0.010999 | 0.0 | 0.20 -Modify | 0.55965 | 0.55965 | 0.55965 | 0.0 | 10.17 -Other | | 0.01089 | | | 0.20 +Pair | 6.8295 | 6.8295 | 6.8295 | 0.0 | 85.58 +Neigh | 0.13211 | 0.13211 | 0.13211 | 0.0 | 1.66 +Comm | 0.032946 | 0.032946 | 0.032946 | 0.0 | 0.41 +Output | 0.02301 | 0.02301 | 0.02301 | 0.0 | 0.29 +Modify | 0.94857 | 0.94857 | 0.94857 | 0.0 | 11.89 +Other | | 0.01452 | | | 0.18 -Nlocal: 23328 ave 23328 max 23328 min +Nlocal: 23328.0 ave 23328.0 max 23328.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 22205 ave 22205 max 22205 min +Nghost: 22205.0 ave 22205.0 max 22205.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.18349e+06 ave 2.18349e+06 max 2.18349e+06 min +Neighs: 2183494.0 ave 2183494.0 max 2183494.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2183494 -Ave neighs/atom = 93.5997 +Ave neighs/atom = 93.5997085048011 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:09 +Total wall time: 0:00:11 diff --git a/examples/msst/log.27Nov18.msst.g++.4 b/examples/msst/log.30Jun20.msst.g++.4 similarity index 74% rename from examples/msst/log.27Nov18.msst.g++.4 rename to examples/msst/log.30Jun20.msst.g++.4 index c2ed0fcb5e..a98b957b50 100644 --- a/examples/msst/log.27Nov18.msst.g++.4 +++ b/examples/msst/log.30Jun20.msst.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (27 Nov 2018) +LAMMPS (30 Jun 2020) using 1 OpenMP thread(s) per MPI task # LJ test of msst shock dynamics @@ -21,7 +21,7 @@ Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602) 1 by 2 by 2 MPI processor grid create_atoms 1 region box1 Created 23328 atoms - Time spent = 0.00104165 secs + create_atoms CPU = 0.003 seconds mass 1 40.00 @@ -50,7 +50,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.784 | 7.784 | 7.784 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.785 | 7.785 | 7.785 Mbytes Step Temp E_pair E_mol TotEng Press 0 600 -1943.9014 0 -134.75058 992.06384 10 586.47212 -1917.4465 0 -149.08565 1305.7368 @@ -63,30 +63,30 @@ Step Temp E_pair E_mol TotEng Press 80 299.37658 -1053.8476 0 -151.1519 8352.9467 90 304.24026 -1068.4941 0 -151.13319 8218.1594 100 301.9683 -1061.6332 0 -151.12284 8244.1277 -Loop time of 0.978562 on 4 procs for 100 steps with 23328 atoms +Loop time of 0.995305 on 4 procs for 100 steps with 23328 atoms -Performance: 17.659 ns/day, 1.359 hours/ns, 102.191 timesteps/s -97.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 17.362 ns/day, 1.382 hours/ns, 100.472 timesteps/s +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.86406 | 0.88129 | 0.89922 | 1.4 | 90.06 -Neigh | 0.019231 | 0.019453 | 0.019816 | 0.2 | 1.99 -Comm | 0.043947 | 0.06197 | 0.079005 | 5.1 | 6.33 -Output | 0.00057197 | 0.00082499 | 0.0015628 | 0.0 | 0.08 -Modify | 0.0091414 | 0.0092927 | 0.0094769 | 0.1 | 0.95 -Other | | 0.005727 | | | 0.59 +Pair | 0.88957 | 0.90144 | 0.91686 | 1.1 | 90.57 +Neigh | 0.016824 | 0.016945 | 0.017106 | 0.1 | 1.70 +Comm | 0.039949 | 0.054853 | 0.068734 | 4.8 | 5.51 +Output | 0.00076342 | 0.0010425 | 0.0018687 | 1.5 | 0.10 +Modify | 0.012839 | 0.012946 | 0.013153 | 0.1 | 1.30 +Other | | 0.008074 | | | 0.81 -Nlocal: 5832 ave 5850 max 5813 min +Nlocal: 5832.0 ave 5850.0 max 5813.0 min Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 10571 ave 10590 max 10553 min +Nghost: 10571.0 ave 10590.0 max 10553.0 min Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 545762 ave 548069 max 543643 min +Neighs: 545761.75 ave 548069.0 max 543643.0 min Histogram: 1 0 0 1 0 1 0 0 0 1 Total # of neighbors = 2183047 -Ave neighs/atom = 93.5805 +Ave neighs/atom = 93.58054698216735 Neighbor list builds = 1 Dangerous builds = 0 unfix 2 @@ -95,9 +95,9 @@ unfix 2 fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01 MSST parameters: Shock in z direction - Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02 - Shock velocity = 2.80000e+01 - Artificial viscosity (units of mass/length/time) = 3.00000e+02 + Cell mass-like parameter qmass (units of mass^2/length^4) = 200 + Shock velocity = 28 + Artificial viscosity (units of mass/length/time) = 300 Initial pressure calculated on first step Initial volume calculated on first step Initial energy calculated on first step @@ -121,11 +121,11 @@ thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_d #dump_modify 3 pad 3 run 100 -Fix MSST v0 = 8.97521e+05 -Fix MSST p0 = 8.18624e+03 -Fix MSST e0 = to be -1.51123e+02 -Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of 1.00000e-02 -Per MPI rank memory allocation (min/avg/max) = 8.534 | 8.534 | 8.534 Mbytes +Fix MSST v0 = 897520.7 +Fix MSST p0 = 8186.2393 +Fix MSST e0 = -151.12284 +Fix MSST initial strain rate of -0.031900492 established by reducing temperature by factor of 0.01 +Per MPI rank memory allocation (min/avg/max) = 8.535 | 8.535 | 8.535 Mbytes Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst 100 298.94862 901.40524 -1052.5281 96.4602 96.4602 96.4602 8270.9151 8253.4662 8175.4946 -151.12284 1.5098415 -10.744684 0 0 9.1051034 110 296.49826 894.01679 -1045.224 96.4602 96.4602 96.399609 8338.4937 8340.5504 8294.9909 -151.20723 1.4327442 23.73173 0.017588167 -0.55980562 5.6560557 @@ -138,30 +138,30 @@ Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lg 180 305.86343 922.25514 -1073.9633 96.4602 96.4602 96.023049 8345.1853 8432.5201 8461.3276 -151.70813 0.97863988 -338.30793 0.12689398 -4.4693274 -15.815462 190 307.44054 927.01052 -1078.7892 96.4602 96.4602 95.9747 8368.4081 8427.5109 8450.584 -151.77867 0.92329631 -416.89333 0.1409285 -5.0266346 -18.541801 200 308.43619 930.01265 -1081.8521 96.4602 96.4602 95.927349 8393.2058 8443.1265 8454.6733 -151.83947 0.8723277 -479.24592 0.1546734 -5.5836644 -21.20378 -Loop time of 1.57102 on 4 procs for 100 steps with 23328 atoms +Loop time of 2.16596 on 4 procs for 100 steps with 23328 atoms -Performance: 10.999 ns/day, 2.182 hours/ns, 63.653 timesteps/s -97.5% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 7.978 ns/day, 3.008 hours/ns, 46.169 timesteps/s +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2237 | 1.2543 | 1.3264 | 3.7 | 79.84 -Neigh | 0.038648 | 0.039684 | 0.041811 | 0.6 | 2.53 -Comm | 0.026617 | 0.10771 | 0.14194 | 14.3 | 6.86 -Output | 0.0035126 | 0.0045422 | 0.0076261 | 2.6 | 0.29 -Modify | 0.15787 | 0.15969 | 0.16403 | 0.6 | 10.16 -Other | | 0.005042 | | | 0.32 +Pair | 1.7569 | 1.7822 | 1.8059 | 1.6 | 82.28 +Neigh | 0.034235 | 0.03546 | 0.037677 | 0.7 | 1.64 +Comm | 0.065427 | 0.091172 | 0.11833 | 7.4 | 4.21 +Output | 0.0062776 | 0.0065615 | 0.0074117 | 0.6 | 0.30 +Modify | 0.24069 | 0.2423 | 0.24655 | 0.5 | 11.19 +Other | | 0.008271 | | | 0.38 -Nlocal: 5832 ave 5874 max 5803 min +Nlocal: 5832.0 ave 5874.0 max 5803.0 min Histogram: 2 0 0 0 0 1 0 0 0 1 -Nghost: 10563.8 ave 10588 max 10526 min +Nghost: 10563.75 ave 10588.0 max 10526.0 min Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 545708 ave 550787 max 542668 min +Neighs: 545708.5 ave 550787.0 max 542668.0 min Histogram: 2 0 0 0 1 0 0 0 0 1 Total # of neighbors = 2182834 -Ave neighs/atom = 93.5714 +Ave neighs/atom = 93.57141632373114 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:03 diff --git a/examples/snap/in.snap.compute b/examples/snap/in.snap.compute index e698a134a6..b0c7314882 100644 --- a/examples/snap/in.snap.compute +++ b/examples/snap/in.snap.compute @@ -70,7 +70,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_30 equal c_db[2][30] +variable db_2_25 equal c_db[2][25] # set up compute snap generating global array @@ -82,14 +82,14 @@ thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 3: Sum(B_{000}^i, all i of type 2) -# 4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) -# 5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap thermo_style custom & - pe pxy c_bsum2[1] c_vbsum[60] v_db_2_30 & - c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] + pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 & + c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] diff --git a/examples/snap/in.snap.compute.quadratic b/examples/snap/in.snap.compute.quadratic index 00e46bd3a8..e03d4af3bf 100644 --- a/examples/snap/in.snap.compute.quadratic +++ b/examples/snap/in.snap.compute.quadratic @@ -70,7 +70,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_120 equal c_db[2][120] +variable db_2_100 equal c_db[2][100] # set up compute snap generating global array @@ -82,14 +82,14 @@ thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) -# 4: xy component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) -# 5: z component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) +# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap thermo_style custom & - pe pxy c_bsum2[20] c_vbsum[240] v_db_2_120 & - c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40] + pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 & + c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[12][40] c_snap[6][40] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] diff --git a/examples/snap/log.27Nov18.snap.compute.g++.1 b/examples/snap/log.03Jul20.snap.compute.g++.1 similarity index 87% rename from examples/snap/log.27Nov18.snap.compute.g++.1 rename to examples/snap/log.03Jul20.snap.compute.g++.1 index b189c552da..8b9fe80a07 100644 --- a/examples/snap/log.27Nov18.snap.compute.g++.1 +++ b/examples/snap/log.03Jul20.snap.compute.g++.1 @@ -1,6 +1,4 @@ -LAMMPS (20 Nov 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) - using 1 OpenMP thread(s) per MPI task +LAMMPS (15 Jun 2020) # Demonstrate bispectrum computes # initialize simulation @@ -30,11 +28,11 @@ region box block 0 1 0 ${ny} 0 ${nz} region box block 0 1 0 1 0 ${nz} region box block 0 1 0 1 0 1 create_box 2 box -Created orthogonal box = (0 0 0) to (2 2 2) +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) 1 by 1 by 1 MPI processor grid create_atoms 2 box Created 2 atoms - create_atoms CPU = 0.000478029 secs + create_atoms CPU = 0.000 seconds mass * 180.88 @@ -105,7 +103,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_30 equal c_db[2][30] +variable db_2_25 equal c_db[2][25] # set up compute snap generating global array @@ -118,12 +116,12 @@ thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 3: Sum(B_{000}^i, all i of type 2) -# 4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) -# 5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap -thermo_style custom pe pxy c_bsum2[1] c_vbsum[60] v_db_2_30 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] +thermo_style custom pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] @@ -166,11 +164,11 @@ Neighbor list info ... stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.06 | 10.06 | 10.06 Mbytes -PotEng Pxy c_bsum2[1] c_vbsum[60] v_db_2_30 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] - 322.86952 1505558.1 364182.88 381.32218 -855.04473 322.86952 1505558.1 364182.88 381.32218 -855.04473 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms +PotEng Pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10] + 322.86952 1505558.1 364182.88 -240.25066 1381.7961 322.86952 1505558.1 364182.88 -240.25066 1381.7961 +Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms -104.9% CPU use with 1 MPI tasks x 1 OpenMP threads +200.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -180,7 +178,7 @@ 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 | | 9.537e-07 | | |100.00 +Other | | 1e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/snap/log.27Nov18.snap.compute.g++.4 b/examples/snap/log.03Jul20.snap.compute.g++.4 similarity index 86% rename from examples/snap/log.27Nov18.snap.compute.g++.4 rename to examples/snap/log.03Jul20.snap.compute.g++.4 index f979123b2a..ff68bf75d5 100644 --- a/examples/snap/log.27Nov18.snap.compute.g++.4 +++ b/examples/snap/log.03Jul20.snap.compute.g++.4 @@ -1,6 +1,4 @@ -LAMMPS (20 Nov 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) - using 1 OpenMP thread(s) per MPI task +LAMMPS (15 Jun 2020) # Demonstrate bispectrum computes # initialize simulation @@ -30,11 +28,11 @@ region box block 0 1 0 ${ny} 0 ${nz} region box block 0 1 0 1 0 ${nz} region box block 0 1 0 1 0 1 create_box 2 box -Created orthogonal box = (0 0 0) to (2 2 2) +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) 1 by 2 by 2 MPI processor grid create_atoms 2 box Created 2 atoms - create_atoms CPU = 0.000610113 secs + create_atoms CPU = 0.001 seconds mass * 180.88 @@ -105,7 +103,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_30 equal c_db[2][30] +variable db_2_25 equal c_db[2][25] # set up compute snap generating global array @@ -118,12 +116,12 @@ thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 3: Sum(B_{000}^i, all i of type 2) -# 4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) -# 5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap -thermo_style custom pe pxy c_bsum2[1] c_vbsum[60] v_db_2_30 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] +thermo_style custom pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] @@ -165,13 +163,13 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:936) -Per MPI rank memory allocation (min/avg/max) = 8.211 | 8.254 | 8.295 Mbytes -PotEng Pxy c_bsum2[1] c_vbsum[60] v_db_2_30 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] - 322.86952 1505558.1 364182.88 381.32218 -855.04473 322.86952 1505558.1 364182.88 381.32218 -855.04473 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 2 atoms +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:964) +Per MPI rank memory allocation (min/avg/max) = 9.945 | 9.988 | 10.03 Mbytes +PotEng Pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10] + 322.86952 1505558.1 364182.88 -240.25066 1381.7961 322.86952 1505558.1 364182.88 -240.25066 1381.7961 +Loop time of 2.75e-06 on 4 procs for 0 steps with 2 atoms -104.9% CPU use with 4 MPI tasks x 1 OpenMP threads +90.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -181,7 +179,7 @@ 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 | | 2.384e-06 | | |100.00 +Other | | 2.75e-06 | | |100.00 Nlocal: 0.5 ave 1 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/snap/log.27Nov18.snap.compute.quadratic.g++.1 b/examples/snap/log.03Jul20.snap.compute.quadratic.g++.1 similarity index 87% rename from examples/snap/log.27Nov18.snap.compute.quadratic.g++.1 rename to examples/snap/log.03Jul20.snap.compute.quadratic.g++.1 index c2054023ed..a52810063c 100644 --- a/examples/snap/log.27Nov18.snap.compute.quadratic.g++.1 +++ b/examples/snap/log.03Jul20.snap.compute.quadratic.g++.1 @@ -1,6 +1,4 @@ -LAMMPS (20 Nov 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) - using 1 OpenMP thread(s) per MPI task +LAMMPS (15 Jun 2020) # Demonstrate bispectrum computes # initialize simulation @@ -30,11 +28,11 @@ region box block 0 1 0 ${ny} 0 ${nz} region box block 0 1 0 1 0 ${nz} region box block 0 1 0 1 0 1 create_box 2 box -Created orthogonal box = (0 0 0) to (2 2 2) +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) 1 by 1 by 1 MPI processor grid create_atoms 2 box Created 2 atoms - create_atoms CPU = 0.000473976 secs + create_atoms CPU = 0.001 seconds mass * 180.88 @@ -105,7 +103,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_120 equal c_db[2][120] +variable db_2_100 equal c_db[2][100] # set up compute snap generating global array @@ -118,12 +116,12 @@ thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) -# 4: xy component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) -# 5: z component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) +# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap -thermo_style custom pe pxy c_bsum2[20] c_vbsum[240] v_db_2_120 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40] +thermo_style custom pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[12][40] c_snap[6][40] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] @@ -166,11 +164,11 @@ Neighbor list info ... stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 21.78 | 21.78 | 21.78 Mbytes -PotEng Pxy c_bsum2[20] c_vbsum[240] v_db_2_120 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40] - 322.86952 1505558.1 4.2492771e+08 7860489.6 -17625699 322.86952 1505558.1 4.2492771e+08 7860489.6 -17625699 -Loop time of 2.14577e-06 on 1 procs for 0 steps with 2 atoms +PotEng Pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[12][40] c_snap[6][40] + 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 +Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms -93.2% CPU use with 1 MPI tasks x 1 OpenMP threads +200.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -180,7 +178,7 @@ 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 | | 2.146e-06 | | |100.00 +Other | | 1e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/snap/log.27Nov18.snap.compute.quadratic.g++.4 b/examples/snap/log.03Jul20.snap.compute.quadratic.g++.4 similarity index 86% rename from examples/snap/log.27Nov18.snap.compute.quadratic.g++.4 rename to examples/snap/log.03Jul20.snap.compute.quadratic.g++.4 index 819397f745..ba674cd4fa 100644 --- a/examples/snap/log.27Nov18.snap.compute.quadratic.g++.4 +++ b/examples/snap/log.03Jul20.snap.compute.quadratic.g++.4 @@ -1,6 +1,4 @@ -LAMMPS (20 Nov 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) - using 1 OpenMP thread(s) per MPI task +LAMMPS (15 Jun 2020) # Demonstrate bispectrum computes # initialize simulation @@ -30,11 +28,11 @@ region box block 0 1 0 ${ny} 0 ${nz} region box block 0 1 0 1 0 ${nz} region box block 0 1 0 1 0 1 create_box 2 box -Created orthogonal box = (0 0 0) to (2 2 2) +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) 1 by 2 by 2 MPI processor grid create_atoms 2 box Created 2 atoms - create_atoms CPU = 0.000118971 secs + create_atoms CPU = 0.001 seconds mass * 180.88 @@ -105,7 +103,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_120 equal c_db[2][120] +variable db_2_100 equal c_db[2][100] # set up compute snap generating global array @@ -118,12 +116,12 @@ thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) -# 4: xy component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) -# 5: z component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) +# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap -thermo_style custom pe pxy c_bsum2[20] c_vbsum[240] v_db_2_120 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40] +thermo_style custom pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[12][40] c_snap[6][40] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] @@ -165,13 +163,13 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:936) -Per MPI rank memory allocation (min/avg/max) = 19.7 | 19.74 | 19.78 Mbytes -PotEng Pxy c_bsum2[20] c_vbsum[240] v_db_2_120 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40] - 322.86952 1505558.1 4.2492771e+08 7860489.6 -17625699 322.86952 1505558.1 4.2492771e+08 7860489.6 -17625699 -Loop time of 2.80142e-06 on 4 procs for 0 steps with 2 atoms +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:964) +Per MPI rank memory allocation (min/avg/max) = 21.43 | 21.47 | 21.52 Mbytes +PotEng Pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[12][40] c_snap[6][40] + 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 +Loop time of 2.25e-06 on 4 procs for 0 steps with 2 atoms -107.1% CPU use with 4 MPI tasks x 1 OpenMP threads +111.1% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -181,7 +179,7 @@ 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 | | 2.801e-06 | | |100.00 +Other | | 2.25e-06 | | |100.00 Nlocal: 0.5 ave 1 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/threebody/CdTeZnSeHgS0.sw b/examples/threebody/CdTeZnSeHgS0.sw new file mode 120000 index 0000000000..405221bd72 --- /dev/null +++ b/examples/threebody/CdTeZnSeHgS0.sw @@ -0,0 +1 @@ +../../potentials/CdTeZnSeHgS0.sw \ No newline at end of file diff --git a/lib/gpu/lal_sw.cu b/lib/gpu/lal_sw.cu index 6076c55283..2b38bd02dc 100644 --- a/lib/gpu/lal_sw.cu +++ b/lib/gpu/lal_sw.cu @@ -308,7 +308,7 @@ __kernel void k_sw(const __global numtyp4 *restrict x_, } -#define threebody(delr1x, delr1y, delr1z, eflag, energy) \ +#define threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z, eflag, energy) \ { \ numtyp r1 = ucl_sqrt(rsq1); \ numtyp rinvsq1 = ucl_recip(rsq1); \ @@ -361,7 +361,7 @@ __kernel void k_sw(const __global numtyp4 *restrict x_, } \ } -#define threebody_half(delr1x, delr1y, delr1z) \ +#define threebody_half(delr1x, delr1y, delr1z, delr2x, delr2y, delr2z) \ { \ numtyp r1 = ucl_sqrt(rsq1); \ numtyp rinvsq1 = ucl_recip(rsq1); \ @@ -511,7 +511,7 @@ __kernel void k_sw_three_center(const __global numtyp4 *restrict x_, sw_costheta_ijk=sw3_ijkparam.z; numtyp fjx, fjy, fjz, fkx, fky, fkz; - threebody(delr1x,delr1y,delr1z,eflag,energy); + threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z,eflag,energy); f.x -= fjx + fkx; f.y -= fjy + fky; @@ -665,12 +665,7 @@ __kernel void k_sw_three_end(const __global numtyp4 *restrict x_, sw_costheta_ijk=sw3_ijkparam.z; numtyp fjx, fjy, fjz; - //if (evatom==0) { - threebody_half(delr1x,delr1y,delr1z); - //} else { - // numtyp fkx, fky, fkz; - // threebody(delr1x,delr1y,delr1z,eflag,energy); - //} + threebody_half(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z); f.x += fjx; f.y += fjy; @@ -819,7 +814,7 @@ __kernel void k_sw_three_end_vatom(const __global numtyp4 *restrict x_, sw_costheta_ijk=sw3_ijkparam.z; numtyp fjx, fjy, fjz, fkx, fky, fkz; - threebody(delr1x,delr1y,delr1z,eflag,energy); + threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z,eflag,energy); f.x += fjx; f.y += fjy; diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp index 27143acb0c..63691a2047 100644 --- a/lib/gpu/lal_tersoff.cpp +++ b/lib/gpu/lal_tersoff.cpp @@ -250,11 +250,10 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &cutsq, &map, - &elem2param, &_nelements, &_nparams, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, &ainum, - &nbor_pitch, &this->_threads_per_atom); + this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor, + &this->_nbor_data->begin(), + &this->dev_short_nbor, &_cutshortsq, &ainum, + &nbor_pitch, &this->_threads_per_atom); // re-allocate zetaij if necessary int nall = this->_nall; diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index 2e68215ff8..7d3ede8dfc 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -165,13 +165,10 @@ _texture( ts5_tex,int4); #endif __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, - const __global numtyp *restrict cutsq, - const __global int *restrict map, - const __global int *restrict elem2param, - const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, + const numtyp _cutshortsq, const int inum, const int nbor_pitch, const int t_per_atom) { __local int n_stride; @@ -185,8 +182,6 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, n_stride,nbor_end,nbor); numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; - int itype=ix.w; - itype=map[itype]; int ncount = 0; int m = nbor; @@ -200,9 +195,6 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; - int jtype=jx.w; - jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delx = ix.x-jx.x; @@ -210,7 +202,7 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, numtyp delz = ix.z-jx.z; numtyp rsq = delx*delx+dely*dely+delz*delz; - if (rsq= cutsq[ijparam]) continue; + numtyp feng[2]; numtyp ijparam_lam1 = ts1[ijparam].x; numtyp4 ts2_ijparam = ts2[ijparam]; @@ -574,6 +567,7 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, delr1[1] = jx.y-ix.y; delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; + if (rsq1 >= cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -715,7 +709,7 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, for (int i=0; i<6; i++) virial[i]=(acctyp)0; - __local int red_acc[2*BLOCK_PAIR]; + __local int red_acc[BLOCK_PAIR]; __syncthreads(); @@ -749,7 +743,6 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; int jtype=jx.w; jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delr1[3]; @@ -796,21 +789,14 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, k &= NEIGHMASK; if (k == i) { ijnum = nbor_k; - red_acc[2*m+0] = ijnum; - red_acc[2*m+1] = offset_k; + red_acc[m] = ijnum; break; } } numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); - int offset_kf; - if (ijnum >= 0) { - offset_kf = offset_k; - } else { - ijnum = red_acc[2*m+0]; - offset_kf = red_acc[2*m+1]; - } + if (ijnum < 0) ijnum = red_acc[m]; // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; @@ -853,7 +839,6 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, delr2[2] = kx.z-jx.z; numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - if (rsq2 > cutsq[jikparam]) continue; numtyp r2 = ucl_sqrt(rsq2); numtyp r2inv = ucl_rsqrt(rsq2); numtyp4 ts1_param, ts2_param, ts4_param; @@ -953,7 +938,7 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, for (int i=0; i<6; i++) virial[i]=(acctyp)0; - __local int red_acc[2*BLOCK_PAIR]; + __local int red_acc[BLOCK_PAIR]; __syncthreads(); @@ -987,7 +972,6 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; int jtype=jx.w; jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delr1[3]; @@ -1034,21 +1018,14 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, k &= NEIGHMASK; if (k == i) { ijnum = nbor_k; - red_acc[2*m+0] = ijnum; - red_acc[2*m+1] = offset_k; + red_acc[m] = ijnum; break; } } numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); - int offset_kf; - if (ijnum >= 0) { - offset_kf = offset_k; - } else { - ijnum = red_acc[2*m+0]; - offset_kf = red_acc[2*m+1]; - } + if (ijnum < 0) ijnum = red_acc[m]; // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index 182859bdd4..2b56991cc6 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -192,7 +192,7 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in _allocated=true; this->_max_bytes=ts1.row_bytes()+ts2.row_bytes()+ts3.row_bytes()+ - ts4.row_bytes()+cutsq.row_bytes()+ + ts4.row_bytes()+ts5.row_bytes()+cutsq.row_bytes()+ map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes(); return 0; } @@ -250,11 +250,10 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &cutsq, &map, - &elem2param, &_nelements, &_nparams, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, &ainum, - &nbor_pitch, &this->_threads_per_atom); + this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor, + &this->_nbor_data->begin(), + &this->dev_short_nbor, &_cutshortsq, &ainum, + &nbor_pitch, &this->_threads_per_atom); // re-allocate zetaij if necessary int nall = this->_nall; diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu index c26c17969f..bb5aabca44 100644 --- a/lib/gpu/lal_tersoff_mod.cu +++ b/lib/gpu/lal_tersoff_mod.cu @@ -165,13 +165,10 @@ _texture( ts5_tex,int4); #endif __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, - const __global numtyp *restrict cutsq, - const __global int *restrict map, - const __global int *restrict elem2param, - const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, + const numtyp _cutshortsq, const int inum, const int nbor_pitch, const int t_per_atom) { __local int n_stride; @@ -185,8 +182,6 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, n_stride,nbor_end,nbor); numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; - int itype=ix.w; - itype=map[itype]; int ncount = 0; int m = nbor; @@ -200,9 +195,6 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; - int jtype=jx.w; - jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delx = ix.x-jx.x; @@ -210,7 +202,7 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, numtyp delz = ix.z-jx.z; numtyp rsq = delx*delx+dely*dely+delz*delz; - if (rsq= cutsq[ijparam]) continue; + numtyp feng[2]; numtyp ijparam_lam1 = ts1[ijparam].x; numtyp4 ts2_ijparam = ts2[ijparam]; @@ -578,6 +571,7 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, delr1[1] = jx.y-ix.y; delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; + if (rsq1 >= cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -725,7 +719,7 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, for (int i=0; i<6; i++) virial[i]=(acctyp)0; - __local int red_acc[2*BLOCK_PAIR]; + __local int red_acc[BLOCK_PAIR]; __syncthreads(); @@ -759,7 +753,6 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; int jtype=jx.w; jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delr1[3]; @@ -806,21 +799,14 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, k &= NEIGHMASK; if (k == i) { ijnum = nbor_k; - red_acc[2*m+0] = ijnum; - red_acc[2*m+1] = offset_k; + red_acc[m] = ijnum; break; } } numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); - int offset_kf; - if (ijnum >= 0) { - offset_kf = offset_k; - } else { - ijnum = red_acc[2*m+0]; - offset_kf = red_acc[2*m+1]; - } + if (ijnum < 0) ijnum = red_acc[m]; // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; @@ -863,7 +849,6 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, delr2[2] = kx.z-jx.z; numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - if (rsq2 > cutsq[jikparam]) continue; numtyp r2 = ucl_sqrt(rsq2); numtyp r2inv = ucl_rsqrt(rsq2); numtyp4 ts1_param, ts2_param, ts4_param, ts5_param; @@ -892,6 +877,7 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; + acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -971,7 +957,7 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, for (int i=0; i<6; i++) virial[i]=(acctyp)0; - __local int red_acc[2*BLOCK_PAIR]; + __local int red_acc[BLOCK_PAIR]; __syncthreads(); @@ -1005,7 +991,6 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; int jtype=jx.w; jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delr1[3]; @@ -1052,21 +1037,14 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, k &= NEIGHMASK; if (k == i) { ijnum = nbor_k; - red_acc[2*m+0] = ijnum; - red_acc[2*m+1] = offset_k; + red_acc[m] = ijnum; break; } } numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); - int offset_kf; - if (ijnum >= 0) { - offset_kf = offset_k; - } else { - ijnum = red_acc[2*m+0]; - offset_kf = red_acc[2*m+1]; - } + if (ijnum < 0) ijnum = red_acc[m]; // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index 92db59679e..7d254d568d 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -275,11 +275,10 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &cutsq, &map, - &elem2param, &_nelements, &_nparams, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, &ainum, - &nbor_pitch, &this->_threads_per_atom); + this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor, + &this->_nbor_data->begin(), + &this->dev_short_nbor, &_cutshortsq, &ainum, + &nbor_pitch, &this->_threads_per_atom); // re-allocate zetaij if necessary int nall = this->_nall; diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu index b97f9247d0..cd8d453b3c 100644 --- a/lib/gpu/lal_tersoff_zbl.cu +++ b/lib/gpu/lal_tersoff_zbl.cu @@ -168,13 +168,10 @@ _texture( ts6_tex,int4); #endif __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, - const __global numtyp *restrict cutsq, - const __global int *restrict map, - const __global int *restrict elem2param, - const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, + const numtyp _cutshortsq, const int inum, const int nbor_pitch, const int t_per_atom) { __local int n_stride; @@ -188,8 +185,6 @@ __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, n_stride,nbor_end,nbor); numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; - int itype=ix.w; - itype=map[itype]; int ncount = 0; int m = nbor; @@ -203,9 +198,6 @@ __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; - int jtype=jx.w; - jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delx = ix.x-jx.x; @@ -213,7 +205,7 @@ __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, numtyp delz = ix.z-jx.z; numtyp rsq = delx*delx+dely*dely+delz*delz; - if (rsq= cutsq[ijparam]) continue; + numtyp feng[2]; numtyp ijparam_lam1 = ts1[ijparam].x; numtyp4 ts2_ijparam = ts2[ijparam]; @@ -594,6 +587,7 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, delr1[1] = jx.y-ix.y; delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; + if (rsq1 >= cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -735,7 +729,7 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, for (int i=0; i<6; i++) virial[i]=(acctyp)0; - __local int red_acc[2*BLOCK_PAIR]; + __local int red_acc[BLOCK_PAIR]; __syncthreads(); @@ -769,7 +763,6 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; int jtype=jx.w; jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delr1[3]; @@ -816,21 +809,14 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, k &= NEIGHMASK; if (k == i) { ijnum = nbor_k; - red_acc[2*m+0] = ijnum; - red_acc[2*m+1] = offset_k; + red_acc[m] = ijnum; break; } } numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); - int offset_kf; - if (ijnum >= 0) { - offset_kf = offset_k; - } else { - ijnum = red_acc[2*m+0]; - offset_kf = red_acc[2*m+1]; - } + if (ijnum < 0) ijnum = red_acc[m]; // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; @@ -873,7 +859,6 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, delr2[2] = kx.z-jx.z; numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - if (rsq2 > cutsq[jikparam]) continue; numtyp r2 = ucl_sqrt(rsq2); numtyp r2inv = ucl_rsqrt(rsq2); numtyp4 ts1_param, ts2_param, ts4_param; @@ -899,6 +884,7 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; + acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -972,7 +958,7 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, for (int i=0; i<6; i++) virial[i]=(acctyp)0; - __local int red_acc[2*BLOCK_PAIR]; + __local int red_acc[BLOCK_PAIR]; __syncthreads(); @@ -1006,7 +992,6 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; int jtype=jx.w; jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delr1[3]; @@ -1053,21 +1038,14 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, k &= NEIGHMASK; if (k == i) { ijnum = nbor_k; - red_acc[2*m+0] = ijnum; - red_acc[2*m+1] = offset_k; + red_acc[m] = ijnum; break; } } numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); - int offset_kf; - if (ijnum >= 0) { - offset_kf = offset_k; - } else { - ijnum = red_acc[2*m+0]; - offset_kf = red_acc[2*m+1]; - } + if (ijnum < 0) ijnum = red_acc[m]; // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp index 350ae8e8fd..4af8a0f71c 100644 --- a/lib/gpu/lal_vashishta.cpp +++ b/lib/gpu/lal_vashishta.cpp @@ -180,8 +180,8 @@ int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const i ucl_copy(map,dview_map,false); _allocated=true; - this->_max_bytes=param1.row_bytes()+param2.row_bytes()+param3.row_bytes()+param4.row_bytes()+param5.row_bytes()+ - map.row_bytes()+elem2param.row_bytes(); + this->_max_bytes=param1.row_bytes()+param2.row_bytes()+param3.row_bytes()+ + param4.row_bytes()+param5.row_bytes()+map.row_bytes()+elem2param.row_bytes(); return 0; } @@ -233,11 +233,10 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, ¶m4, &map, - &elem2param, &_nelements, &_nparams, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, &ainum, - &nbor_pitch, &this->_threads_per_atom); + this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor, + &this->_nbor_data->begin(), + &this->dev_short_nbor, &_cutshortsq, &ainum, + &nbor_pitch, &this->_threads_per_atom); // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1 // this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1 diff --git a/lib/gpu/lal_vashishta.cu b/lib/gpu/lal_vashishta.cu index 25089c0c21..da15aaf09a 100644 --- a/lib/gpu/lal_vashishta.cu +++ b/lib/gpu/lal_vashishta.cu @@ -137,13 +137,10 @@ _texture( param5_tex,int4); #endif __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, - const __global numtyp4 *restrict param4, - const __global int *restrict map, - const __global int *restrict elem2param, - const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, + const numtyp _cutshortsq, const int inum, const int nbor_pitch, const int t_per_atom) { __local int n_stride; @@ -157,8 +154,6 @@ __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, n_stride,nbor_end,nbor); numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; - int itype=ix.w; - itype=map[itype]; int ncount = 0; int m = nbor; @@ -172,9 +167,6 @@ __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; - int jtype=jx.w; - jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delx = ix.x-jx.x; @@ -182,7 +174,7 @@ __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, numtyp delz = ix.z-jx.z; numtyp rsq = delx*delx+dely*dely+delz*delz; - if (rsqme == 0) { PotentialFileReader reader(PairEAM::lmp, filename, - "EAMAlloy", unit_convert_flag); + "eam/alloy", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index 271cb313da..a82107749b 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -371,7 +371,7 @@ void PairEAMFSGPU::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(PairEAM::lmp, filename, "EAMFS", + PotentialFileReader reader(PairEAM::lmp, filename, "eam/fs", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index ad858bd913..73117f74d5 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -71,6 +71,7 @@ #include "universe.h" #include "input.h" #include "variable.h" +#include "utils.h" #include "fix_store_kim.h" extern "C" { @@ -149,10 +150,6 @@ void KimInteractions::do_setup(int narg, char **arg) simulatorModel,"atom-type-num-list",atom_type_num_list.c_str()); KIM_SimulatorModel_CloseTemplateMap(simulatorModel); - int len = atom_type_sym_list.size()+1; - char *strbuf = new char[len]; - char *strword; - // validate species selection int sim_num_species; @@ -160,28 +157,21 @@ void KimInteractions::do_setup(int narg, char **arg) char const *sim_species; KIM_SimulatorModel_GetNumberOfSupportedSpecies( simulatorModel,&sim_num_species); - strcpy(strbuf,atom_type_sym_list.c_str()); - strword = strtok(strbuf," \t"); - while (strword) { + + for (auto atom_type_sym : utils::split_words(atom_type_sym_list)) { species_is_supported = false; - if (strcmp(strword,"NULL") == 0) continue; + if (atom_type_sym == "NULL") continue; for (int i=0; i < sim_num_species; ++i) { KIM_SimulatorModel_GetSupportedSpecies(simulatorModel,i,&sim_species); - if (strcmp(sim_species,strword) == 0) - species_is_supported = true; + if (atom_type_sym == sim_species) species_is_supported = true; } if (!species_is_supported) { - std::string msg("Species '"); - msg += strword; - msg += "' is not supported by this KIM Simulator Model"; + std::string msg = "Species '"; + msg += atom_type_sym + "' is not supported by this KIM Simulator Model"; error->all(FLERR,msg); } - strword = strtok(NULL," \t"); } - delete[] strbuf; - } - else - { + } else { KIM_SimulatorModel_CloseTemplateMap(simulatorModel); } @@ -204,17 +194,13 @@ void KimInteractions::do_setup(int narg, char **arg) int sim_model_idx=-1; for (int i=0; i < sim_fields; ++i) { KIM_SimulatorModel_GetSimulatorFieldMetadata( - simulatorModel,i,&sim_lines,&sim_field); + simulatorModel,i,&sim_lines,&sim_field); if (0 == strcmp(sim_field,"model-defn")) { sim_model_idx = i; for (int j=0; j < sim_lines; ++j) { KIM_SimulatorModel_GetSimulatorFieldLine( - simulatorModel,sim_model_idx,j,&sim_value); - char strbuf[MAXLINE]; - char * strword; - strcpy(strbuf,sim_value); - strword = strtok(strbuf," \t"); - if (0==strcmp(strword,"KIM_SET_TYPE_PARAMETERS")) { + simulatorModel,sim_model_idx,j,&sim_value); + if (utils::strmatch(sim_value,"^KIM_SET_TYPE_PARAMETERS")) { // Notes regarding the KIM_SET_TYPE_PARAMETERS command // * This is an INTERNAL command. // * It is intended for use only by KIM Simulator Models. @@ -226,11 +212,11 @@ void KimInteractions::do_setup(int narg, char **arg) // * The command is not documented fully as it is expected to be // temporary. Eventually it should be replaced by a more // comprehensive symbolic types support in lammps. - KIM_SET_TYPE_PARAMETERS(sim_value); - } else { + KIM_SET_TYPE_PARAMETERS(sim_value); + } else { input->one(sim_value); } - } + } } } @@ -284,7 +270,7 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(char const *const input_line) cons error->one(FLERR,"Parameter file not found"); } - char *species1, *species2, *the_rest, *check; + char *species1, *species2, *the_rest; std::vector species; for (int i = 0; i < atom->ntypes; ++i) { diff --git a/src/KIM/kim_param.h b/src/KIM/kim_param.h index 61eb09b216..a4e26451f2 100644 --- a/src/KIM/kim_param.h +++ b/src/KIM/kim_param.h @@ -81,10 +81,6 @@ public: private: void echo_var_assign(const std::string &name, const std::string &value) const; - -private: - bool kim_param_get; - bool kim_param_set; }; } // namespace LAMMPS_NS diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 76c18bb38a..affd6d590e 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -158,6 +158,7 @@ PairKIM::~PairKIM() memory->destroy(setflag); memory->destroy(cutsq); delete [] lmps_map_species_to_unique; + lmps_map_species_to_unique = nullptr; } // clean up neighborlist pointers @@ -304,15 +305,6 @@ void PairKIM::settings(int narg, char **arg) // first time called will do nothing... kim_free(); - // make sure things are allocated - if (allocated != 1) allocate(); - - // clear setflag to ensure coeff() is called after settings() - int n = atom->ntypes; - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; - // set lmps_* bool flags set_lmps_flags(); @@ -792,7 +784,7 @@ int PairKIM::get_neigh(void const * const dataObject, int const ** const neighborsOfParticle) { PairKIM const * const Model - = reinterpret_cast(dataObject); + = reinterpret_cast(dataObject); if (numberOfNeighborLists != Model->kim_number_of_neighbor_lists) return true; @@ -926,7 +918,7 @@ void PairKIM::set_argument_pointers() kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy, - static_cast(NULL)); + static_cast(NULL)); } } @@ -947,7 +939,7 @@ void PairKIM::set_argument_pointers() kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, - static_cast(NULL)); + static_cast(NULL)); } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleEnergy, KIM_SUPPORT_STATUS_notSupported)) { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( @@ -960,7 +952,7 @@ void PairKIM::set_argument_pointers() kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialForces, - static_cast(NULL)); + static_cast(NULL)); } else { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialForces, &(atom->f[0][0])); @@ -983,7 +975,7 @@ void PairKIM::set_argument_pointers() kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial, - static_cast(NULL)); + static_cast(NULL)); } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_notSupported)) { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h index cd12753170..e68e888805 100644 --- a/src/KOKKOS/fftdata_kokkos.h +++ b/src/KOKKOS/fftdata_kokkos.h @@ -114,11 +114,11 @@ typedef double FFT_SCALAR; #define kiss_fft_scalar float #else #define kiss_fft_scalar double - typedef struct { - kiss_fft_scalar re; - kiss_fft_scalar im; - } FFT_DATA; #endif + typedef struct { + kiss_fft_scalar re; + kiss_fft_scalar im; + } FFT_DATA; #ifndef FFT_KISSFFT #define FFT_KISSFFT #endif diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp index 10d33ead45..d0aedd5fc2 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp @@ -123,6 +123,8 @@ void FixQEqReaxKokkos::init() init_shielding_k(); init_hist(); + + last_allocate = -1; } /* ---------------------------------------------------------------------- */ @@ -195,7 +197,6 @@ void FixQEqReaxKokkos::pre_force(int vflag) type = atomKK->k_type.view(); mask = atomKK->k_mask.view(); nlocal = atomKK->nlocal; - nall = atom->nlocal + atom->nghost; newton_pair = force->newton_pair; k_params.template sync(); @@ -207,6 +208,7 @@ void FixQEqReaxKokkos::pre_force(int vflag) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; inum = list->inum; + ignum = inum + list->gnum; copymode = 1; @@ -216,8 +218,10 @@ void FixQEqReaxKokkos::pre_force(int vflag) // get max number of neighbor - if (!allocated_flag || update->ntimestep == neighbor->lastcall) + if (!allocated_flag || last_allocate < neighbor->lastcall) { allocate_matrix(); + last_allocate = update->ntimestep; + } // compute_H @@ -289,6 +293,8 @@ void FixQEqReaxKokkos::pre_force(int vflag) // calculate_Q(); + k_s_hist.template sync(); + k_t_hist.template sync(); calculate_q(); k_s_hist.template modify(); k_t_hist.template modify(); @@ -373,7 +379,6 @@ void FixQEqReaxKokkos::allocate_array() } // init_storage - const int ignum = atom->nlocal + atom->nghost; FixQEqReaxKokkosZeroFunctor zero_functor(this); Kokkos::parallel_for(ignum,zero_functor); @@ -732,7 +737,7 @@ void FixQEqReaxKokkos::cg_solve1() FixQEqReaxKokkosSparse12Functor sparse12_functor(this); Kokkos::parallel_for(inum,sparse12_functor); if (neighflag != FULL) { - Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+atom->nghost),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(inum,ignum),*this); if (neighflag == HALF) { FixQEqReaxKokkosSparse13Functor sparse13_functor(this); Kokkos::parallel_for(inum,sparse13_functor); @@ -788,7 +793,7 @@ void FixQEqReaxKokkos::cg_solve1() FixQEqReaxKokkosSparse22Functor sparse22_functor(this); Kokkos::parallel_for(inum,sparse22_functor); if (neighflag != FULL) { - Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+atom->nghost),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(inum,ignum),*this); if (need_dup) dup_o.reset_except(d_o); if (neighflag == HALF) { @@ -869,7 +874,7 @@ void FixQEqReaxKokkos::cg_solve2() FixQEqReaxKokkosSparse32Functor sparse32_functor(this); Kokkos::parallel_for(inum,sparse32_functor); if (neighflag != FULL) { - Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+atom->nghost),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(inum,ignum),*this); if (need_dup) dup_o.reset_except(d_o); if (neighflag == HALF) { @@ -927,7 +932,7 @@ void FixQEqReaxKokkos::cg_solve2() FixQEqReaxKokkosSparse22Functor sparse22_functor(this); Kokkos::parallel_for(inum,sparse22_functor); if (neighflag != FULL) { - Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+atom->nghost),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(inum,ignum),*this); if (need_dup) dup_o.reset_except(d_o); if (neighflag == HALF) { @@ -1503,6 +1508,9 @@ int FixQEqReaxKokkos::pack_exchange(int i, double *buf) template int FixQEqReaxKokkos::unpack_exchange(int nlocal, double *buf) { + k_s_hist.template sync(); + k_t_hist.template sync(); + for (int m = 0; m < nprev; m++) s_hist[nlocal][m] = buf[m]; for (int m = 0; m < nprev; m++) t_hist[nlocal][m] = buf[nprev+m]; diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.h b/src/KOKKOS/fix_qeq_reax_kokkos.h index 55dec64d33..80c1ccecc5 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.h +++ b/src/KOKKOS/fix_qeq_reax_kokkos.h @@ -151,8 +151,8 @@ class FixQEqReaxKokkos : public FixQEqReax { double memory_usage(); private: - int inum; - int allocated_flag; + int inum,ignum; + int allocated_flag, last_allocate; int need_dup; typename AT::t_int_scalar d_mfill_offset; diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index 29f98725ba..3bd8ac3f1e 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -281,7 +281,7 @@ template class ScatterViewHelper { public: KOKKOS_INLINE_FUNCTION - static T2 get(const T1 &dup, const T2 &nondup) { + static T2 get(const T1 & /*dup*/, const T2 &nondup) { return nondup; } }; diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index 2f03c5b00e..bea1b28544 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -985,7 +985,7 @@ void PairEAMAlloyKokkos::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAMAlloy", unit_convert_flag); + PotentialFileReader reader(lmp, filename, "eam/alloy", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index 3bd5c644c6..978883ab58 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -985,7 +985,7 @@ void PairEAMFSKokkos::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAMFS", unit_convert_flag); + PotentialFileReader reader(lmp, filename, "eam/fs", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index 5326e926e5..2fdaddcf8d 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -199,6 +199,8 @@ void PairReaxCKokkos::setup() hbond_parameters *hbp; for (i = 1; i <= n; i++) { + if (map[i] == -1) continue; + // general k_params_sing.h_view(i).mass = system->reax_param.sbp[map[i]].mass; @@ -229,6 +231,8 @@ void PairReaxCKokkos::setup() k_params_sing.h_view(i).p_hbond = system->reax_param.sbp[map[i]].p_hbond; for (j = 1; j <= n; j++) { + if (map[j] == -1) continue; + twbp = &(system->reax_param.tbp[map[i]][map[j]]); // vdW @@ -270,6 +274,8 @@ void PairReaxCKokkos::setup() k_params_twbp.h_view(i,j).p_ovun1 = twbp->p_ovun1; for (k = 1; k <= n; k++) { + if (map[k] == -1) continue; + // Angular thbh = &(system->reax_param.thbp[map[i]][map[j]][map[k]]); thbp = &(thbh->prm[0]); @@ -290,6 +296,8 @@ void PairReaxCKokkos::setup() k_params_hbp.h_view(i,j,k).r0_hb = hbp->r0_hb; for (m = 1; m <= n; m++) { + if (map[m] == -1) continue; + // Torsion fbh = &(system->reax_param.fbp[map[i]][map[j]][map[k]][map[m]]); fbp = &(fbh->prm[0]); @@ -377,7 +385,9 @@ void PairReaxCKokkos::init_md() d_LR = k_LR.template view(); for (int i = 1; i <= ntypes; ++i) { + if (map[i] == -1) continue; for (int j = i; j <= ntypes; ++j) { + if (map[j] == -1) continue; int n = LR[i][j].n; if (n == 0) continue; k_LR.h_view(i,j).dx = LR[i][j].dx; @@ -539,7 +549,9 @@ void PairReaxCKokkos::Deallocate_Lookup_Tables() ntypes = atom->ntypes; for( i = 0; i <= ntypes; ++i ) { - for( j = i; j <= ntypes; ++j ) + if (map[i] == -1) continue; + for( j = i; j <= ntypes; ++j ) { + if (map[i] == -1) continue; if (LR[i][j].n) { sfree( control->error_ptr, LR[i][j].y, "LR[i,j].y" ); sfree( control->error_ptr, LR[i][j].H, "LR[i,j].H" ); @@ -548,6 +560,7 @@ void PairReaxCKokkos::Deallocate_Lookup_Tables() sfree( control->error_ptr, LR[i][j].ele, "LR[i,j].ele" ); sfree( control->error_ptr, LR[i][j].CEclmb, "LR[i,j].CEclmb" ); } + } sfree( control->error_ptr, LR[i], "LR[i]" ); } sfree( control->error_ptr, LR, "LR" ); @@ -3659,33 +3672,6 @@ void PairReaxCKokkos::v_tally3_atom(EV_FLOAT_REAX &ev, const int &i, } } -/* ---------------------------------------------------------------------- */ - -template -void *PairReaxCKokkos::extract(const char *str, int &dim) -{ - dim = 1; - if (strcmp(str,"chi") == 0 && chi) { - for (int i = 1; i <= atom->ntypes; i++) - if (map[i] >= 0) chi[i] = system->reax_param.sbp[map[i]].chi; - else chi[i] = 0.0; - return (void *) chi; - } - if (strcmp(str,"eta") == 0 && eta) { - for (int i = 1; i <= atom->ntypes; i++) - if (map[i] >= 0) eta[i] = system->reax_param.sbp[map[i]].eta; - else eta[i] = 0.0; - return (void *) eta; - } - if (strcmp(str,"gamma") == 0 && gamma) { - for (int i = 1; i <= atom->ntypes; i++) - if (map[i] >= 0) gamma[i] = system->reax_param.sbp[map[i]].gamma; - else gamma[i] = 0.0; - return (void *) gamma; - } - return NULL; -} - /* ---------------------------------------------------------------------- setup for energy, virial computation see integrate::ev_set() for values of eflag (0-3) and vflag (0-6) diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h index 24a56b7076..60865bfbe2 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.h +++ b/src/KOKKOS/pair_reaxc_kokkos.h @@ -121,7 +121,6 @@ class PairReaxCKokkos : public PairReaxC { void ev_setup(int, int, int alloc = 1); void compute(int, int); - void *extract(const char *, int &); void init_style(); double memory_usage(); void FindBond(int &); diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 68a72c9a53..8a87773816 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -31,6 +31,8 @@ #include "error.h" #include "atom_masks.h" #include "kokkos.h" +#include "utils.h" +#include "fmt/format.h" #include "math_const.h" #include "math_special_kokkos.h" @@ -194,7 +196,7 @@ void PPPMKokkos::init() error->universe_all(FLERR,"PPPM can only currently be used with " "comm_style brick"); - if (!atomKK->q_flag) error->all(FLERR,"Kspace style requires atomKK attribute q"); + if (!atomKK->q_flag) error->all(FLERR,"Kspace style requires atom attribute q"); if (slabflag == 0 && domain->nonperiodic > 0) error->all(FLERR,"Cannot use non-periodic boundaries with PPPM"); @@ -204,11 +206,8 @@ void PPPMKokkos::init() error->all(FLERR,"Incorrect boundaries with slab PPPM"); } - if (order < 2 || order > MAXORDER) { - char str[128]; - sprintf(str,"PPPM order cannot be < 2 or > than %d",MAXORDER); - error->all(FLERR,str); - } + if (order < 2 || order > MAXORDER) + error->all(FLERR,fmt::format("PPPM order cannot be < 2 or > {}",MAXORDER)); // compute two charge force @@ -304,31 +303,17 @@ void PPPMKokkos::init() MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); if (me == 0) { - - if (screen) { - fprintf(screen," G vector (1/distance) = %g\n",g_ewald); - fprintf(screen," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm); - fprintf(screen," stencil order = %d\n",order); - fprintf(screen," estimated absolute RMS force accuracy = %g\n", - estimated_accuracy); - fprintf(screen," estimated relative force accuracy = %g\n", - estimated_accuracy/two_charge_force); - fprintf(screen," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); - fprintf(screen," 3d grid and FFT values/proc = %d %d\n", - ngrid_max,nfft_both_max); - } - if (logfile) { - fprintf(logfile," G vector (1/distance) = %g\n",g_ewald); - fprintf(logfile," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm); - fprintf(logfile," stencil order = %d\n",order); - fprintf(logfile," estimated absolute RMS force accuracy = %g\n", - estimated_accuracy); - fprintf(logfile," estimated relative force accuracy = %g\n", - estimated_accuracy/two_charge_force); - fprintf(logfile," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); - fprintf(logfile," 3d grid and FFT values/proc = %d %d\n", - ngrid_max,nfft_both_max); - } + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); + mesg += fmt::format(" grid = {} {} {}\n",nx_pppm,ny_pppm,nz_pppm); + mesg += fmt::format(" stencil order = {}\n",order); + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", + estimated_accuracy); + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", + estimated_accuracy/two_charge_force); + mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; + mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", + ngrid_max,nfft_both_max); + utils::logmesg(lmp,mesg); } // allocate K-space dependent memory @@ -638,7 +623,7 @@ void PPPMKokkos::compute(int eflag, int vflag) //nall = atomKK->nlocal + atomKK->nghost; //newton_pair = force->newton_pair; - // if atomKK count has changed, update qsum and qsqsum + // if atom count has changed, update qsum and qsqsum if (atomKK->natoms != natoms_original) { qsum_qsq(); @@ -662,7 +647,7 @@ void PPPMKokkos::compute(int eflag, int vflag) domain->x2lamda(atomKK->nlocal); } - // extend size of per-atomKK arrays if necessary + // extend size of per-atom arrays if necessary if (atomKK->nmax > nmax) { //memory->destroy(part2grid); @@ -688,7 +673,7 @@ void PPPMKokkos::compute(int eflag, int vflag) // compute potential gradient on my FFT grid and // portion of e_long on this proc's FFT grid // return gradients (electric fields) in 3d brick decomposition - // also performs per-atomKK calculations via poisson_peratom() + // also performs per-atom calculations via poisson_peratom() poisson(); @@ -697,7 +682,7 @@ void PPPMKokkos::compute(int eflag, int vflag) cg->forward_comm(this,FORWARD_IK); - // extra per-atomKK energy/virial communication + // extra per-atom energy/virial communication if (evflag_atom) cg_peratom->forward_comm(this,FORWARD_IK_PERATOM); @@ -706,7 +691,7 @@ void PPPMKokkos::compute(int eflag, int vflag) fieldforce(); - // extra per-atomKK energy/virial communication + // extra per-atom energy/virial communication if (evflag_atom) fieldforce_peratom(); @@ -733,7 +718,7 @@ void PPPMKokkos::compute(int eflag, int vflag) for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i]; } - // per-atomKK energy/virial + // per-atom energy/virial // energy includes self-energy correction // notal accounts for TIP4P tallying d_eatom/vatom for ghost atoms @@ -896,7 +881,7 @@ void PPPMKokkos::deallocate() } /* ---------------------------------------------------------------------- - allocate per-atomKK memory that depends on # of K-vectors and order + allocate per-atom memory that depends on # of K-vectors and order ------------------------------------------------------------------------- */ template @@ -927,7 +912,7 @@ void PPPMKokkos::allocate_peratom() } /* ---------------------------------------------------------------------- - deallocate per-atomKK memory that depends on # of K-vectors and order + deallocate per-atom memory that depends on # of K-vectors and order ------------------------------------------------------------------------- */ template @@ -1858,7 +1843,7 @@ void PPPMKokkos::poisson_ik() Kokkos::parallel_for(Kokkos::RangePolicy(0,nfft),*this); copymode = 0; - // extra FFTs for per-atomKK energy/virial + // extra FFTs for per-atom energy/virial if (evflag_atom) poisson_peratom(); @@ -2903,7 +2888,7 @@ void PPPMKokkos::slabcorr() MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world); // need to make non-neutral systems and/or - // per-atomKK energy translationally invariant + // per-atom energy translationally invariant dipole_r2 = 0.0; if (eflag_atom || fabs(qsum) > SMALL) { @@ -2926,7 +2911,7 @@ void PPPMKokkos::slabcorr() if (eflag_global) energy += qscale * e_slabcorr; - // per-atomKK energy + // per-atom energy if (eflag_atom) { efact = qscale * MY_2PI/volume; diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp index faa8944368..efb35d42b8 100644 --- a/src/KSPACE/ewald.cpp +++ b/src/KSPACE/ewald.cpp @@ -185,10 +185,10 @@ void Ewald::init() // stats if (comm->me == 0) { - std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald); - mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n", + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_accuracy); - mesg += fmt::format(" estimated relative force accuracy = {}\n", + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", estimated_accuracy/two_charge_force); mesg += fmt::format(" KSpace vectors: actual max1d max3d = {} {} {}\n", kcount,kmax,kmax3d); diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp index 667f9a172a..1921b8dc55 100644 --- a/src/KSPACE/ewald_dipole.cpp +++ b/src/KSPACE/ewald_dipole.cpp @@ -192,10 +192,10 @@ void EwaldDipole::init() // stats if (comm->me == 0) { - std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald); - mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n", + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_accuracy); - mesg += fmt::format(" estimated relative force accuracy = {}\n", + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", estimated_accuracy/two_charge_force); mesg += fmt::format(" KSpace vectors: actual max1d max3d = {} {} {}\n", kcount,kmax,kmax3d); diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp index e44ef92110..bdbb737de8 100644 --- a/src/KSPACE/ewald_dipole_spin.cpp +++ b/src/KSPACE/ewald_dipole_spin.cpp @@ -182,10 +182,10 @@ void EwaldDipoleSpin::init() // stats if (comm->me == 0) { - std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald); - mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n", + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_accuracy); - mesg += fmt::format(" estimated relative force accuracy = {}\n", + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", estimated_accuracy/two_charge_force); mesg += fmt::format(" KSpace vectors: actual max1d max3d = {} {} {}\n", kcount,kmax,kmax3d); diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index 9ca89f0b74..b40e3cd34b 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -139,14 +139,16 @@ void EwaldDisp::init() nsums += n[k]; } - if (!gewaldflag) g_ewald = g_ewald_6 = 1.0; + if (!gewaldflag) g_ewald = 1.0; + if (!gewaldflag_6) g_ewald_6 = 1.0; pair->init(); // so B is defined init_coeffs(); init_coeff_sums(); if (function[0]) qsum_qsq(); else qsqsum = qsum = 0.0; natoms_original = atom->natoms; - if (!gewaldflag) g_ewald = g_ewald_6 = 0.0; + if (!gewaldflag) g_ewald = 0.0; + if (!gewaldflag_6) g_ewald_6 = 0.0; // turn off coulombic if no charge @@ -171,7 +173,7 @@ void EwaldDisp::init() "on system with no charge, dipole, or LJ particles"); if (fabs(qsum) > SMALL && comm->me == 0) error->warning(FLERR,fmt::format("System is not charge neutral, " - "net charge = {}",qsum)); + "net charge = {:.8g}",qsum)); if (!function[1] && !function[2]) dispersionflag = 0; if (!function[3]) dipoleflag = 0; @@ -227,11 +229,13 @@ void EwaldDisp::init() } } - if (!comm->me) - utils::logmesg(lmp,fmt::format(" G vector = {}, accuracy = {}\n", + if (comm->me == 0) + utils::logmesg(lmp,fmt::format(" G vector = {:.8g}, accuracy = {:.8g}\n", g_ewald,accuracy)); - g_ewald_6 = g_ewald; + // apply coulomb g_ewald to dispersion unless it is explicitly set + + if (!gewaldflag_6) g_ewald_6 = g_ewald; deallocate_peratom(); peratom_allocate_flag = 0; } @@ -507,6 +511,7 @@ void EwaldDisp::init_coeffs() if (function[2]) { // arithmetic 1/r^6 double **epsilon = (double **) force->pair->extract("epsilon",tmp); double **sigma = (double **) force->pair->extract("sigma",tmp); + delete [] B; double eps_i, sigma_i, sigma_n, *bi = B = new double[7*n+7]; double c[7] = { 1.0, sqrt(6.0), sqrt(15.0), sqrt(20.0), sqrt(15.0), sqrt(6.0), 1.0}; diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp index e4e5846c9e..e522ccb7ad 100644 --- a/src/KSPACE/msm.cpp +++ b/src/KSPACE/msm.cpp @@ -205,9 +205,9 @@ void MSM::init() if (me == 0) { std::string mesg = fmt::format(" 3d grid size/proc = {}\n", ngrid_max); - mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n", + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_error); - mesg += fmt::format(" estimated relative force accuracy = {}\n", + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", estimated_error/two_charge_force); mesg += fmt::format(" grid = {} {} {}\n",nx_msm[0],ny_msm[0],nz_msm[0]); mesg += fmt::format(" order = {}\n",order); diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index 6baeb3e62c..43bb106051 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -143,7 +143,7 @@ void MSMCG::compute(int eflag, int vflag) / static_cast(atom->natoms); if (me == 0) - utils::logmesg(lmp,fmt::format(" MSM/cg optimization cutoff: {}\n" + utils::logmesg(lmp,fmt::format(" MSM/cg optimization cutoff: {:.8g}\n" " Total charged atoms: {:.1f}%\n" " Min/max charged atoms/proc: {:.1f}%" " {:.1f}%\n",smallq, diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp index ce6b6f57a2..70c385f9b8 100644 --- a/src/KSPACE/pair_lj_long_coul_long.cpp +++ b/src/KSPACE/pair_lj_long_coul_long.cpp @@ -34,6 +34,7 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -418,11 +419,12 @@ void PairLJLongCoulLong::read_restart_settings(FILE *fp) void PairLJLongCoulLong::write_data(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) - fprintf(fp,"%d %g %g\n",i,epsilon_read[i][i],sigma_read[i][i]); + fmt::print(fp,"{} {} {}\n",i,epsilon_read[i][i],sigma_read[i][i]); } /* ---------------------------------------------------------------------- - proc 0 writes all pairs to data file + proc 0 writes all pairs to data file. must use the "mixed" parameters. + also must not write out cutoff for lj = long ------------------------------------------------------------------------- */ void PairLJLongCoulLong::write_data_all(FILE *fp) @@ -430,11 +432,11 @@ void PairLJLongCoulLong::write_data_all(FILE *fp) for (int i = 1; i <= atom->ntypes; i++) { for (int j = i; j <= atom->ntypes; j++) { if (ewald_order & (1<<6)) { - fprintf(fp,"%d %d %g %g\n",i,j, - epsilon_read[i][j],sigma_read[i][j]); + fmt::print(fp,"{} {} {} {}\n",i,j, + epsilon[i][j],sigma[i][j]); } else { - fprintf(fp,"%d %d %g %g %g\n",i,j, - epsilon_read[i][j],sigma_read[i][j],cut_lj_read[i][j]); + fmt::print(fp,"{} {} {} {} {}\n",i,j, + epsilon[i][j],sigma[i][j],cut_lj[i][j]); } } } @@ -479,35 +481,33 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) memcpy(xi, x0+(i+(i<<1)), sizeof(vector)); jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i]; - for (; jneigh= cutsqi[typej = type[j]]) continue; r2inv = 1.0/rsq; - if (order1 && (rsq < cut_coulsq)) { // coulombic - if (!ncoultablebits || rsq <= tabinnersq) { // series real space + if (order1 && (rsq < cut_coulsq)) { // coulombic + if (!ncoultablebits || rsq <= tabinnersq) { // series real space double r = sqrt(rsq), x = g_ewald*r; double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x); if (ni == 0) { s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s; if (eflag) ecoul = t; - } - else { // special case + } else { // special case r = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r; if (eflag) ecoul = t-r; } - } // table real space - else { + } else { // table real space union_int_float_t t; t.f = rsq; const int k = (t.i & ncoulmask)>>ncoulshiftbits; @@ -515,19 +515,17 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) if (ni == 0) { force_coul = qiqj*(ftable[k]+f*dftable[k]); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]); - } - else { // special case + } else { // special case t.f = (1.0-special_coul[ni])*(ctable[k]+f*dctable[k]); force_coul = qiqj*(ftable[k]+f*dftable[k]-t.f); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]-t.f); } } - } - else force_coul = ecoul = 0.0; + } else force_coul = ecoul = 0.0; - if (rsq < cut_ljsqi[typej]) { // lj - if (order6) { // long-range lj - if(!ndisptablebits || rsq <= tabinnerdispsq) { // series real space + if (rsq < cut_ljsqi[typej]) { // lj + if (order6) { // long-range lj + if(!ndisptablebits || rsq <= tabinnerdispsq) { // series real space double rn = r2inv*r2inv*r2inv; double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*lj4i[typej]; @@ -536,16 +534,14 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) (rn*=rn)*lj1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq; if (eflag) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2; - } - else { // special case + } else { // special case double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej]; if (eflag) evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej]; } - } - else { // table real space + } else { // table real space union_int_float_t disp_t; disp_t.f = rsq; const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; @@ -554,8 +550,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) if (ni == 0) { force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]; if (eflag) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]; - } - else { // special case + } else { // special case double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]; if (eflag) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej]; @@ -984,8 +979,7 @@ double PairLJLongCoulLong::single(int i, int j, int itype, int jtype, r = s*(1.0-factor_coul)/r; s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r; eng += t-r; - } - else { // table real space + } else { // table real space union_int_float_t t; t.f = rsq; const int k = (t.i & ncoulmask) >> ncoulshiftbits; @@ -996,17 +990,16 @@ double PairLJLongCoulLong::single(int i, int j, int itype, int jtype, } } else force_coul = 0.0; - if (rsq < cut_ljsq[itype][jtype]) { // lennard-jones + if (rsq < cut_ljsq[itype][jtype]) { // lennard-jones r6inv = r2inv*r2inv*r2inv; - if (ewald_order&64) { // long-range + if (ewald_order&64) { // long-range double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_lj); x2 = a2*exp(-x2)*lj4[itype][jtype]; force_lj = factor_lj*(r6inv *= r6inv)*lj1[itype][jtype]- - g8*(((6.0*a2+6.0)*a2+3.0)*a2+a2)*x2*rsq+t*lj2[itype][jtype]; + g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2[itype][jtype]; eng += factor_lj*r6inv*lj3[itype][jtype]- g6*((a2+1.0)*a2+0.5)*x2+t*lj4[itype][jtype]; - } - else { // cut + } else { // cut force_lj = factor_lj*r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); eng += factor_lj*(r6inv*(r6inv*lj3[itype][jtype]- lj4[itype][jtype])-offset[itype][jtype]); diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index b46fb64898..92ff2f9ad1 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -1531,6 +1531,7 @@ void PairLJLongTIP4PLong::write_restart_settings(FILE *fp) fwrite(&mix_flag,sizeof(int),1,fp); fwrite(&ncoultablebits,sizeof(int),1,fp); fwrite(&tabinner,sizeof(double),1,fp); + fwrite(&ewald_order,sizeof(int),1,fp); } /* ---------------------------------------------------------------------- @@ -1552,6 +1553,7 @@ void PairLJLongTIP4PLong::read_restart_settings(FILE *fp) utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); utils::sfread(FLERR,&ncoultablebits,sizeof(int),1,fp,NULL,error); utils::sfread(FLERR,&tabinner,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&ewald_order,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&typeO,1,MPI_INT,0,world); @@ -1566,6 +1568,7 @@ void PairLJLongTIP4PLong::read_restart_settings(FILE *fp) MPI_Bcast(&mix_flag,1,MPI_INT,0,world); MPI_Bcast(&ncoultablebits,1,MPI_INT,0,world); MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world); + MPI_Bcast(&ewald_order,1,MPI_INT,0,world); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index becfeb31ef..a44fc4ab6c 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -346,12 +346,12 @@ void PPPM::init() MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); if (me == 0) { - std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald); + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); mesg += fmt::format(" grid = {} {} {}\n",nx_pppm,ny_pppm,nz_pppm); mesg += fmt::format(" stencil order = {}\n",order); - mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n", + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_accuracy); - mesg += fmt::format(" estimated relative force accuracy = {}\n", + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", estimated_accuracy/two_charge_force); mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp index de4a7aa494..14631c480e 100644 --- a/src/KSPACE/pppm_cg.cpp +++ b/src/KSPACE/pppm_cg.cpp @@ -154,7 +154,7 @@ void PPPMCG::compute(int eflag, int vflag) / static_cast(atom->natoms); if (me == 0) - utils::logmesg(lmp,fmt::format(" PPPM/cg optimization cutoff: {}\n" + utils::logmesg(lmp,fmt::format(" PPPM/cg optimization cutoff: {:.8g}\n" " Total charged atoms: {:.1f}%\n" " Min/max charged atoms/proc: {:.1f}%" " {:.1f}%\n",smallq, diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index 0ec7949a1a..314e8704b3 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -244,12 +244,12 @@ void PPPMDipole::init() MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); if (me == 0) { - std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald); + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); mesg += fmt::format(" grid = {} {} {}\n",nx_pppm,ny_pppm,nz_pppm); mesg += fmt::format(" stencil order = {}\n",order); - mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n", + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_accuracy); - mesg += fmt::format(" estimated relative force accuracy = {}\n", + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", estimated_accuracy/two_charge_force); mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp index 71ef5a1b44..a4373eb276 100644 --- a/src/KSPACE/pppm_dipole_spin.cpp +++ b/src/KSPACE/pppm_dipole_spin.cpp @@ -224,12 +224,12 @@ void PPPMDipoleSpin::init() MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); if (me == 0) { - std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald); + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); mesg += fmt::format(" grid = {} {} {}\n",nx_pppm,ny_pppm,nz_pppm); mesg += fmt::format(" stencil order = {}\n",order); - mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n", + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_accuracy); - mesg += fmt::format(" estimated relative force accuracy = {}\n", + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", estimated_accuracy/two_charge_force); mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index 7c1b01f674..b5fd14796c 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -475,14 +475,14 @@ void PPPMDisp::init() MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); if (me == 0) { - std::string mesg = fmt::format(" Coulomb G vector (1/distance)= {}\n", + std::string mesg = fmt::format(" Coulomb G vector (1/distance)= {:.8g}\n", g_ewald); mesg += fmt::format(" Coulomb grid = {} {} {}\n", nx_pppm,ny_pppm,nz_pppm); mesg += fmt::format(" Coulomb stencil order = {}\n",order); mesg += fmt::format(" Coulomb estimated absolute RMS force accuracy " - "= {}\n",acc); - mesg += fmt::format(" Coulomb estimated relative force accuracy = {}\n", + "= {:.8g}\n",acc); + mesg += fmt::format(" Coulomb estimated relative force accuracy = {:.8g}\n", acc/two_charge_force); mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index 23cff55ca2..74fd03e080 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -543,7 +543,7 @@ void PairADP::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "ADP"); + PotentialFileReader reader(lmp, filename, "adp"); try { reader.skip_line(); diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 73af9e1acf..085905192e 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -3363,17 +3363,17 @@ void PairAIREBO::read_file(char *filename) std::string header; switch (variant) { case AIREBO: - potential_name = "AIREBO"; + potential_name = "airebo"; header = "# AIREBO "; break; case REBO_2: - potential_name = "REBO2"; + potential_name = "rebo"; header = "# REBO2 "; break; case AIREBO_M: - potential_name = "Cannot open AIREBO-M"; + potential_name = "airebo/morse"; header = "# AIREBO-M "; break; diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 0a944c20a4..5b080c9f0e 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -4914,7 +4914,7 @@ void _noopt PairBOP::read_table(char *filename) { if (comm->me == 0) { try { - PotentialFileReader reader(lmp, filename, "BOP"); + PotentialFileReader reader(lmp, filename, "bop"); bop_types = reader.next_int(); elements = new char*[bop_types]; diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp index ce42dcd82e..6b8d4e428e 100644 --- a/src/MANYBODY/pair_comb.cpp +++ b/src/MANYBODY/pair_comb.cpp @@ -591,7 +591,7 @@ void PairComb::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "COMB"); + PotentialFileReader reader(lmp, file, "comb"); char * line; while((line = reader.next_line(NPARAMS_PER_LINE))) { @@ -623,6 +623,11 @@ void PairComb::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp index 289225608c..385e3ca35d 100644 --- a/src/MANYBODY/pair_comb3.cpp +++ b/src/MANYBODY/pair_comb3.cpp @@ -316,7 +316,7 @@ void PairComb3::read_lib() if (comm->me == 0) { try { - PotentialFileReader reader(lmp, "lib.comb3", "COMB3"); + PotentialFileReader reader(lmp, "lib.comb3", "comb3"); reader.next_dvector(ccutoff, 6); reader.next_dvector(ch_a, 7); @@ -559,6 +559,11 @@ void PairComb3::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index ba347ccf96..da2385237b 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -467,7 +467,7 @@ void PairEAM::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAM", unit_convert_flag); + PotentialFileReader reader(lmp, filename, "eam", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index 1d6148f8f3..3e33d40ee4 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -119,7 +119,7 @@ void PairEAMAlloy::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAMAlloy", unit_convert_flag); + PotentialFileReader reader(lmp, filename, "eam/alloy", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index 654c64bbd5..fbe6bee529 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -119,7 +119,7 @@ void PairEAMFS::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAMFS", unit_convert_flag); + PotentialFileReader reader(lmp, filename, "eam/fs", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index 7b84de9de9..4321bd9f8b 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -1065,7 +1065,7 @@ EIMPotentialFileReader::EIMPotentialFileReader(LAMMPS *lmp, conversion_factor = utils::get_conversion_factor(utils::ENERGY,unit_convert); if (fp == NULL) { - error->one(FLERR, fmt::format("cannot open EIM potential file {}", filename)); + error->one(FLERR, fmt::format("cannot open eim potential file {}", filename)); } parse(fp); diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp index 32b48f7eca..0928d14696 100644 --- a/src/MANYBODY/pair_gw.cpp +++ b/src/MANYBODY/pair_gw.cpp @@ -376,7 +376,7 @@ void PairGW::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "GW", unit_convert_flag); + PotentialFileReader reader(lmp, file, "gw", unit_convert_flag); char * line; // transparently convert units for supported conversions @@ -413,6 +413,11 @@ void PairGW::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/MANYBODY/pair_gw_zbl.cpp b/src/MANYBODY/pair_gw_zbl.cpp index ddc70174f6..1a2bf5eb5d 100644 --- a/src/MANYBODY/pair_gw_zbl.cpp +++ b/src/MANYBODY/pair_gw_zbl.cpp @@ -70,7 +70,7 @@ void PairGWZBL::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "GW/ZBL", unit_convert_flag); + PotentialFileReader reader(lmp, file, "gw/zbl", unit_convert_flag); char * line; // transparently convert units for supported conversions @@ -107,6 +107,11 @@ void PairGWZBL::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp index 6f1bfb8905..dc537a7b58 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.cpp +++ b/src/MANYBODY/pair_nb3b_harmonic.cpp @@ -329,6 +329,11 @@ void PairNb3bHarmonic::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index 68ce28e9a1..f6b5a803d2 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -356,8 +356,7 @@ void PairSW::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "Stillinger-Weber", - unit_convert_flag); + PotentialFileReader reader(lmp, file, "sw", unit_convert_flag); char * line; // transparently convert units for supported conversions @@ -395,6 +394,11 @@ void PairSW::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index d690c96497..c57740963f 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -401,7 +401,7 @@ void PairTersoff::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "Tersoff", unit_convert_flag); + PotentialFileReader reader(lmp, file, "tersoff", unit_convert_flag); char *line; // transparently convert units for supported conversions @@ -438,6 +438,11 @@ void PairTersoff::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp index 6a60b0855c..d1ab6f2034 100644 --- a/src/MANYBODY/pair_tersoff_mod.cpp +++ b/src/MANYBODY/pair_tersoff_mod.cpp @@ -53,7 +53,7 @@ void PairTersoffMOD::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "TersoffMod", unit_convert_flag); + PotentialFileReader reader(lmp, file, "tersoff/mod", unit_convert_flag); char * line; // transparently convert units for supported conversions @@ -91,6 +91,11 @@ void PairTersoffMOD::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp index da14463112..ff8916cdcd 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.cpp +++ b/src/MANYBODY/pair_tersoff_mod_c.cpp @@ -44,7 +44,7 @@ void PairTersoffMODC::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "TersoffModC", unit_convert_flag); + PotentialFileReader reader(lmp, file, "tersoff/mod/c", unit_convert_flag); char * line; // transparently convert units for supported conversions @@ -82,6 +82,11 @@ void PairTersoffMODC::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp index adf78fe070..141cb45964 100644 --- a/src/MANYBODY/pair_tersoff_zbl.cpp +++ b/src/MANYBODY/pair_tersoff_zbl.cpp @@ -71,7 +71,7 @@ void PairTersoffZBL::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "TersoffZBL", unit_convert_flag); + PotentialFileReader reader(lmp, file, "tersoff/zbl", unit_convert_flag); char * line; // transparently convert units for supported conversions @@ -109,6 +109,11 @@ void PairTersoffZBL::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp index 1b905a259b..815854a34b 100644 --- a/src/MANYBODY/pair_vashishta.cpp +++ b/src/MANYBODY/pair_vashishta.cpp @@ -362,7 +362,7 @@ void PairVashishta::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "Vashishta", unit_convert_flag); + PotentialFileReader reader(lmp, file, "vashishta", unit_convert_flag); char * line; // transparently convert units for supported conversions @@ -400,6 +400,11 @@ void PairVashishta::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/MISC/fix_ttm.cpp b/src/MISC/fix_ttm.cpp index 1c27e8affe..e759e600c9 100644 --- a/src/MISC/fix_ttm.cpp +++ b/src/MISC/fix_ttm.cpp @@ -515,7 +515,7 @@ void FixTTM::end_of_step() total_nnodes,MPI_DOUBLE,MPI_SUM,world); if (me == 0) { - fprintf(fp,BIGINT_FORMAT,update->ntimestep); + fmt::print(fp,"{}",update->ntimestep); double T_a; for (int ixnode = 0; ixnode < nxnodes; ixnode++) diff --git a/src/MLIAP/README b/src/MLIAP/README new file mode 100644 index 0000000000..77e38d3c62 --- /dev/null +++ b/src/MLIAP/README @@ -0,0 +1,30 @@ +This package provides a general interface to families of +machine-learning interatomic potentials (MLIAPs). This interface consists +of a mliap pair style and a mliap compute. + +The mliap pair style is used when running simulations with energies and +forces calculated by an MLIAP. The interface allows separate +definitions of the interatomic potential functional form (*model*) +and the geometric quantities that characterize the atomic positions +(*descriptor*). By defining *model* and *descriptor* separately, +it is possible to use many different models with a given descriptor, +or many different descriptors with a given model. Currently, the pair_style +supports just two models, *linear* and *quadratic*, +and one descriptor, *sna*, the SNAP descriptor, including the +linear, quadratic, and chem variants. Work is currently underway to extend +the interface to handle neural network energy models, +and it is also straightforward to add new descriptor styles. + +The mliap compute style provides gradients of the energy, force, +and stress tensor w.r.t. model parameters. +These are useful when training MLIAPs to match target data. +Any *model or *descriptor* that has been implemented for the +*mliap* pair style can also be accessed by the *mliap* compute. +In addition to the energy, force, and stress gradients, w.r.t. +each *model* parameter, the compute also calculates the energy, +force, and stress contributions from a user-specified +reference potential. + +To see how this command +can be used within a Python workflow to train machine-learning interatomic +potentials, see the examples in FitSNAP https://github.com/FitSNAP/FitSNAP>. diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp new file mode 100644 index 0000000000..655e70c6f9 --- /dev/null +++ b/src/MLIAP/compute_mliap.cpp @@ -0,0 +1,390 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "mliap_model_linear.h" +#include "mliap_model_quadratic.h" +#include "mliap_descriptor_snap.h" +#include "compute_mliap.h" +#include "atom.h" +#include "update.h" +#include "modify.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "force.h" +#include "pair.h" +#include "comm.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +enum{SCALAR,VECTOR,ARRAY}; + +ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(NULL), mliap(NULL), + gradforce(NULL), mliapall(NULL), map(NULL), + descriptors(NULL), gamma_row_index(NULL), gamma_col_index(NULL), + gamma(NULL), egradient(NULL), model(NULL), descriptor(NULL) +{ + array_flag = 1; + extarray = 0; + + if (narg < 4) + error->all(FLERR,"Illegal compute mliap command"); + + // set flags for required keywords + + int modelflag = 0; + int descriptorflag = 0; + + // process keywords + + int iarg = 3; + + while (iarg < narg) { + if (strcmp(arg[iarg],"model") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal compute mliap command"); + if (strcmp(arg[iarg+1],"linear") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal compute mliap command"); + int ntmp1 = atoi(arg[iarg+2]); + int ntmp2 = atoi(arg[iarg+3]); + model = new MLIAPModelLinear(lmp,ntmp1,ntmp2); + iarg += 4; + } else if (strcmp(arg[iarg+1],"quadratic") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal compute mliap command"); + int ntmp1 = atoi(arg[iarg+2]); + int ntmp2 = atoi(arg[iarg+3]); + model = new MLIAPModelQuadratic(lmp,ntmp1,ntmp2); + iarg += 4; + } else error->all(FLERR,"Illegal compute mliap command"); + modelflag = 1; + } else if (strcmp(arg[iarg],"descriptor") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal compute mliap command"); + if (strcmp(arg[iarg+1],"sna") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal compute mliap command"); + descriptor = new MLIAPDescriptorSNAP(lmp,arg[iarg+2]); + iarg += 3; + } else error->all(FLERR,"Illegal compute mliap command"); + descriptorflag = 1; + } else + error->all(FLERR,"Illegal compute mliap command"); + } + + if (modelflag == 0 || descriptorflag == 0) + error->all(FLERR,"Illegal compute_style command"); + + ndescriptors = descriptor->ndescriptors; + nparams = model->nparams; + nelements = model->nelements; + gamma_nnz = model->get_gamma_nnz(); + ndims_force = 3; + ndims_virial = 6; + yoffset = nparams*nelements; + zoffset = 2*yoffset; + natoms = atom->natoms; + size_array_rows = 1+ndims_force*natoms+ndims_virial; + size_array_cols = nparams*nelements+1; + lastcol = size_array_cols-1; + + size_gradforce = ndims_force*nparams*nelements; + + nmax = 0; + gamma_max = 0; + + // create a minimal map, placeholder for more general map + + memory->create(map,atom->ntypes+1,"compute_mliap:map"); + + for (int i = 1; i <= atom->ntypes; i++) + map[i] = i-1; + +} + +/* ---------------------------------------------------------------------- */ + +ComputeMLIAP::~ComputeMLIAP() +{ + memory->destroy(mliap); + memory->destroy(mliapall); + memory->destroy(gradforce); + + memory->destroy(map); + + memory->destroy(descriptors); + memory->destroy(gamma_row_index); + memory->destroy(gamma_col_index); + memory->destroy(gamma); + memory->destroy(egradient); + + delete model; + delete descriptor; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeMLIAP::init() +{ + if (force->pair == NULL) + error->all(FLERR,"Compute mliap requires a pair style be defined"); + + if (descriptor->cutmax > force->pair->cutforce) + error->all(FLERR,"Compute mliap cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->compute = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->occasional = 1; + + int count = 0; + for (int i = 0; i < modify->ncompute; i++) + if (strcmp(modify->compute[i]->style,"mliap") == 0) count++; + if (count > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute mliap"); + + // initialize model and descriptor + + model->init(); + descriptor->init(); + + // consistency checks + + if (descriptor->ndescriptors != model->ndescriptors) + error->all(FLERR,"Incompatible model and descriptor definitions"); + if (descriptor->nelements != model->nelements) + error->all(FLERR,"Incompatible model and descriptor definitions"); + if (nelements != atom->ntypes) + error->all(FLERR,"nelements must equal ntypes"); + + // allocate memory for global array + + memory->create(mliap,size_array_rows,size_array_cols, + "mliap:mliap"); + memory->create(mliapall,size_array_rows,size_array_cols, + "mliap:mliapall"); + array = mliapall; + + memory->create(egradient,nelements*nparams,"ComputeMLIAP:egradient"); + + // find compute for reference energy + + std::string id_pe = std::string("thermo_pe"); + int ipe = modify->find_compute(id_pe); + if (ipe == -1) + error->all(FLERR,"compute thermo_pe does not exist."); + c_pe = modify->compute[ipe]; + + // add compute for reference virial tensor + + std::string id_virial = std::string("mliap_press"); + std::string pcmd = id_virial + " all pressure NULL virial"; + modify->add_compute(pcmd); + + int ivirial = modify->find_compute(id_virial); + if (ivirial == -1) + error->all(FLERR,"compute mliap_press does not exist."); + c_virial = modify->compute[ivirial]; + +} + + +/* ---------------------------------------------------------------------- */ + +void ComputeMLIAP::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeMLIAP::compute_array() +{ + int ntotal = atom->nlocal + atom->nghost; + + invoked_array = update->ntimestep; + + // grow gradforce array if necessary + + if (atom->nmax > nmax) { + memory->destroy(gradforce); + nmax = atom->nmax; + memory->create(gradforce,nmax,size_gradforce, + "mliap:gradforce"); + } + + // clear gradforce array + + for (int i = 0; i < ntotal; i++) + for (int j = 0; j < size_gradforce; j++) { + gradforce[i][j] = 0.0; + } + + // clear global array + + for (int irow = 0; irow < size_array_rows; irow++) + for (int jcol = 0; jcol < size_array_cols; jcol++) + mliap[irow][jcol] = 0.0; + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + if (gamma_max < list->inum) { + memory->grow(descriptors,list->inum,ndescriptors,"ComputeMLIAP:descriptors"); + memory->grow(gamma_row_index,list->inum,gamma_nnz,"ComputeMLIAP:gamma_row_index"); + memory->grow(gamma_col_index,list->inum,gamma_nnz,"ComputeMLIAP:gamma_col_index"); + memory->grow(gamma,list->inum,gamma_nnz,"ComputeMLIAP:gamma"); + gamma_max = list->inum; + } + + // compute descriptors + + descriptor->compute_descriptors(map, list, descriptors); + + // calculate descriptor contributions to parameter gradients + // and gamma = double gradient w.r.t. parameters and descriptors + + // i.e. gamma = d2E/dsigma_l.dB_k + // sigma_l is a parameter and B_k is a descriptor of atom i + // for SNAP, this is a sparse natoms*nparams*ndescriptors matrix, + // but in general it could be fully dense. + + model->param_gradient(map, list, descriptors, gamma_row_index, + gamma_col_index, gamma, egradient); + + + // calculate descriptor gradient contributions to parameter gradients + + descriptor->compute_gradients(map, list, gamma_nnz, gamma_row_index, + gamma_col_index, gamma, gradforce, + yoffset, zoffset); + + // accumulate descriptor gradient contributions to global array + + for (int ielem = 0; ielem < nelements; ielem++) { + const int elemoffset = nparams*ielem; + for (int jparam = 0; jparam < nparams; jparam++) { + int irow = 1; + for (int i = 0; i < ntotal; i++) { + double *gradforcei = gradforce[i]+elemoffset; + int iglobal = atom->tag[i]; + int irow = 3*(iglobal-1)+1; + mliap[irow][jparam+elemoffset] += gradforcei[jparam]; + mliap[irow+1][jparam+elemoffset] += gradforcei[jparam+yoffset]; + mliap[irow+2][jparam+elemoffset] += gradforcei[jparam+zoffset]; + } + } + } + + // copy forces to global array + + for (int i = 0; i < atom->nlocal; i++) { + int iglobal = atom->tag[i]; + int irow = 3*(iglobal-1)+1; + mliap[irow][lastcol] = atom->f[i][0]; + mliap[irow+1][lastcol] = atom->f[i][1]; + mliap[irow+2][lastcol] = atom->f[i][2]; + } + + // accumulate bispectrum virial contributions to global array + + dbdotr_compute(); + + // copy energy gradient contributions to global array + + for (int ielem = 0; ielem < nelements; ielem++) { + const int elemoffset = nparams*ielem; + for (int jparam = 0; jparam < nparams; jparam++) + mliap[0][jparam+elemoffset] = egradient[jparam+elemoffset]; + } + + // sum up over all processes + + MPI_Allreduce(&mliap[0][0],&mliapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world); + + // copy energy to last column + + int irow = 0; + double reference_energy = c_pe->compute_scalar(); + mliapall[irow++][lastcol] = reference_energy; + + // copy virial stress to last column + // switch to Voigt notation + + c_virial->compute_vector(); + irow += 3*natoms; + mliapall[irow++][lastcol] = c_virial->vector[0]; + mliapall[irow++][lastcol] = c_virial->vector[1]; + mliapall[irow++][lastcol] = c_virial->vector[2]; + mliapall[irow++][lastcol] = c_virial->vector[5]; + mliapall[irow++][lastcol] = c_virial->vector[4]; + mliapall[irow++][lastcol] = c_virial->vector[3]; + +} + +/* ---------------------------------------------------------------------- + compute global virial contributions via summing r_i.dB^j/dr_i over + own & ghost atoms +------------------------------------------------------------------------- */ + +void ComputeMLIAP::dbdotr_compute() +{ + double **x = atom->x; + int irow0 = 1+ndims_force*natoms; + + // sum over bispectrum contributions to forces + // on all particles including ghosts + + int nall = atom->nlocal + atom->nghost; + for (int i = 0; i < nall; i++) + for (int ielem = 0; ielem < nelements; ielem++) { + const int elemoffset = nparams*ielem; + double *gradforcei = gradforce[i]+elemoffset; + for (int jparam = 0; jparam < nparams; jparam++) { + double dbdx = gradforcei[jparam]; + double dbdy = gradforcei[jparam+yoffset]; + double dbdz = gradforcei[jparam+zoffset]; + int irow = irow0; + mliap[irow++][jparam+elemoffset] += dbdx*x[i][0]; + mliap[irow++][jparam+elemoffset] += dbdy*x[i][1]; + mliap[irow++][jparam+elemoffset] += dbdz*x[i][2]; + mliap[irow++][jparam+elemoffset] += dbdz*x[i][1]; + mliap[irow++][jparam+elemoffset] += dbdz*x[i][0]; + mliap[irow++][jparam+elemoffset] += dbdy*x[i][0]; + } + } +} + +/* ---------------------------------------------------------------------- + memory usage +------------------------------------------------------------------------- */ + +double ComputeMLIAP::memory_usage() +{ + + double bytes = size_array_rows*size_array_cols * + sizeof(double); // mliap + bytes += size_array_rows*size_array_cols * + sizeof(double); // mliapall + bytes += nmax*size_gradforce * sizeof(double); // gradforce + int n = atom->ntypes+1; + bytes += n*sizeof(int); // map + + return bytes; +} diff --git a/src/MLIAP/compute_mliap.h b/src/MLIAP/compute_mliap.h new file mode 100644 index 0000000000..74b5fc1f93 --- /dev/null +++ b/src/MLIAP/compute_mliap.h @@ -0,0 +1,90 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(mliap,ComputeMLIAP) + +#else + +#ifndef LMP_COMPUTE_MLIAP_H +#define LMP_COMPUTE_MLIAP_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeMLIAP : public Compute { + public: + ComputeMLIAP(class LAMMPS *, int, char **); + ~ComputeMLIAP(); + void init(); + void init_list(int, class NeighList *); + void compute_array(); + double memory_usage(); + + private: + int natoms, nmax, size_gradforce, lastcol; + int yoffset, zoffset; + int ndims_force, ndims_virial; + class NeighList *list; + double **mliap, **mliapall; + double **gradforce; + int *map; // map types to [0,nelements) + int nelements; + + double** descriptors; // descriptors for all atoms in list + int ndescriptors; // number of descriptors + int gamma_max; // number of atoms allocated for beta, descriptors + int nparams; // number of model paramters per element + int gamma_nnz; // number of non-zero entries in gamma + double** gamma; // gamma element + int** gamma_row_index; // row (parameter) index + int** gamma_col_index; // column (descriptor) index + double* egradient; // energy gradient w.r.t. parameters + + class MLIAPModel* model; + class MLIAPDescriptor* descriptor; + + Compute *c_pe; + Compute *c_virial; + + void dbdotr_compute(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Compute snap requires a pair style be defined + +Self-explanatory. + +E: Compute snap cutoff is longer than pairwise cutoff + +UNDOCUMENTED + +W: More than one compute snad/atom + +Self-explanatory. + +*/ diff --git a/src/MLIAP/mliap_descriptor.h b/src/MLIAP/mliap_descriptor.h index cd42cb3be6..072a5b4729 100644 --- a/src/MLIAP/mliap_descriptor.h +++ b/src/MLIAP/mliap_descriptor.h @@ -22,17 +22,20 @@ class MLIAPDescriptor : protected Pointers { public: MLIAPDescriptor(LAMMPS*); ~MLIAPDescriptor(); - virtual void forward(int*, class NeighList*, double**)=0; - virtual void backward(class PairMLIAP*, class NeighList*, double**, int)=0; + virtual void compute_descriptors(int*, class NeighList*, double**)=0; + virtual void compute_forces(class PairMLIAP*, class NeighList*, double**, int)=0; + virtual void compute_gradients(int*, class NeighList*, int, int**, int**, double**, + double**, int, int)=0; + virtual void compute_descriptor_gradients(int*, class NeighList*, int, int**, int**, double**, + double**, int, int)=0; virtual void init()=0; - virtual double get_cutoff(int, int)=0; - virtual double get_cutmax()=0; virtual double memory_usage()=0; int ndescriptors; // number of descriptors int nelements; // # of unique elements char **elements; // names of unique elements - + double **cutsq; // nelem x nelem rcutsq values + double cutmax; // maximum cutoff needed protected: }; diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp index 5568ad5b4f..c2879e942a 100644 --- a/src/MLIAP/mliap_descriptor_snap.cpp +++ b/src/MLIAP/mliap_descriptor_snap.cpp @@ -45,6 +45,13 @@ MLIAPDescriptorSNAP::MLIAPDescriptorSNAP(LAMMPS *lmp, char *paramfilename): wjelem = NULL; snaptr = NULL; read_paramfile(paramfilename); + + snaptr = new SNA(lmp, rfac0, twojmax, + rmin0, switchflag, bzeroflag, + chemflag, bnormflag, wselfallflag, nelements); + + ndescriptors = snaptr->ncoeff; + } /* ---------------------------------------------------------------------- */ @@ -58,6 +65,7 @@ MLIAPDescriptorSNAP::~MLIAPDescriptorSNAP() delete[] elements; memory->destroy(radelem); memory->destroy(wjelem); + memory->destroy(cutsq); } delete snaptr; @@ -68,7 +76,7 @@ MLIAPDescriptorSNAP::~MLIAPDescriptorSNAP() compute descriptors for each atom ---------------------------------------------------------------------- */ -void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptors) +void MLIAPDescriptorSNAP::compute_descriptors(int* map, NeighList* list, double **descriptors) { int i,j,jnum,ninside; double delx,dely,delz,rsq; @@ -85,7 +93,6 @@ void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptor const double ztmp = x[i][2]; const int itype = type[i]; const int ielem = map[itype]; - const double radi = radelem[ielem]; jlist = list->firstneigh[i]; jnum = list->numneigh[i]; @@ -109,19 +116,16 @@ void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptor delz = x[j][2] - ztmp; rsq = delx*delx + dely*dely + delz*delz; int jtype = type[j]; - int jelem = map[jtype]; + const int jelem = map[jtype]; - // printf("i = %d j = %d itype = %d jtype = %d cutsq[i][j] = %g rsq = %g\n",i,j,itype,jtype,cutsq[itype][jtype],rsq); - - double rcutsqtmp = get_cutoff(ielem, jelem); - if (rsq < rcutsqtmp*rcutsqtmp) { + if (rsq < cutsq[ielem][jelem]) { snaptr->rij[ninside][0] = delx; snaptr->rij[ninside][1] = dely; snaptr->rij[ninside][2] = delz; snaptr->inside[ninside] = j; - snaptr->wj[ninside] = wjelem[jelem]; - snaptr->rcutij[ninside] = (radi + radelem[jelem])*rcutfac; - snaptr->element[ninside] = jelem; // element index for chem snap + snaptr->wj[ninside] = wjelem[jelem]; + snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); + snaptr->element[ninside] = jelem; // element index for chem snap ninside++; } } @@ -131,6 +135,7 @@ void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptor else snaptr->compute_ui(ninside, 0); snaptr->compute_zi(); + if (chemflag) snaptr->compute_bi(ielem); else @@ -146,7 +151,7 @@ void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptor compute forces for each atom ---------------------------------------------------------------------- */ -void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double **beta, int vflag) +void MLIAPDescriptorSNAP::compute_forces(PairMLIAP* pairmliap, NeighList* list, double **beta, int vflag) { int i,j,jnum,ninside; double delx,dely,delz,rsq; @@ -168,7 +173,6 @@ void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double const double ztmp = x[i][2]; const int itype = type[i]; const int ielem = pairmliap->map[itype]; - const double radi = radelem[ielem]; jlist = firstneigh[i]; jnum = numneigh[i]; @@ -194,13 +198,13 @@ void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double int jtype = type[j]; int jelem = pairmliap->map[jtype]; - if (rsq < pairmliap->cutsq[itype][jtype]&&rsq>1e-20) { + if (rsq < cutsq[ielem][jelem]) { snaptr->rij[ninside][0] = delx; snaptr->rij[ninside][1] = dely; snaptr->rij[ninside][2] = delz; snaptr->inside[ninside] = j; snaptr->wj[ninside] = wjelem[jelem]; - snaptr->rcutij[ninside] = (radi + radelem[jelem])*rcutfac; + snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); snaptr->element[ninside] = jelem; // element index for chem snap ninside++; } @@ -218,9 +222,6 @@ void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double // add to Fi, subtract from Fj snaptr->compute_yi(beta[ii]); - //for (int q=0; qidxu_max*2; q++){ - // fprintf(screen, "%i %f\n",q, snaptr->ylist_r[q]); - //} for (int jj = 0; jj < ninside; jj++) { int j = snaptr->inside[jj]; @@ -240,7 +241,7 @@ void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double f[j][1] -= fij[1]; f[j][2] -= fij[2]; - // add in gloabl and per-atom virial contributions + // add in global and per-atom virial contributions // this is optional and has no effect on force calculation if (vflag) @@ -254,21 +255,228 @@ void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double } +/* ---------------------------------------------------------------------- + compute force gradient for each atom + ---------------------------------------------------------------------- */ + +void MLIAPDescriptorSNAP::compute_gradients(int *map, NeighList* list, + int gamma_nnz, int **gamma_row_index, + int **gamma_col_index, double **gamma, double **gradforce, + int yoffset, int zoffset) +{ + int i,j,jnum,ninside; + double delx,dely,delz,evdwl,rsq; + double fij[3]; + int *jlist,*numneigh,**firstneigh; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + for (int ii = 0; ii < list->inum; ii++) { + i = list->ilist[ii]; + + const double xtmp = x[i][0]; + const double ytmp = x[i][1]; + const double ztmp = x[i][2]; + const int itype = type[i]; + const int ielem = map[itype]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // insure rij, inside, wj, and rcutij are of size jnum + + snaptr->grow_rij(jnum); + + // rij[][3] = displacements between atom I and those neighbors + // inside = indices of neighbors of I within cutoff + // wj = weights for neighbors of I within cutoff + // rcutij = cutoffs for neighbors of I within cutoff + // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi + + ninside = 0; + for (int jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + delx = x[j][0] - xtmp; + dely = x[j][1] - ytmp; + delz = x[j][2] - ztmp; + rsq = delx*delx + dely*dely + delz*delz; + int jtype = type[j]; + const int jelem = map[jtype]; + + if (rsq < cutsq[ielem][jelem]) { + snaptr->rij[ninside][0] = delx; + snaptr->rij[ninside][1] = dely; + snaptr->rij[ninside][2] = delz; + snaptr->inside[ninside] = j; + snaptr->wj[ninside] = wjelem[jelem]; + snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); + snaptr->element[ninside] = jelem; // element index for chem snap + ninside++; + } + } + + if (chemflag) + snaptr->compute_ui(ninside, ielem); + else + snaptr->compute_ui(ninside, 0); + + snaptr->compute_zi(); + if (chemflag) + snaptr->compute_bi(ielem); + else + snaptr->compute_bi(0); + + for (int jj = 0; jj < ninside; jj++) { + const int j = snaptr->inside[jj]; + + if(chemflag) + snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj], + snaptr->rcutij[jj],jj, snaptr->element[jj]); + else + snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj], + snaptr->rcutij[jj],jj, 0); + + snaptr->compute_dbidrj(); + + // Accumulate gamma_lk*dB_k/dRi, -gamma_lk**dB_k/dRj + + for (int inz = 0; inz < gamma_nnz; inz++) { + const int l = gamma_row_index[ii][inz]; + const int k = gamma_col_index[ii][inz]; + gradforce[i][l] += gamma[ii][inz]*snaptr->dblist[k][0]; + gradforce[i][l+yoffset] += gamma[ii][inz]*snaptr->dblist[k][1]; + gradforce[i][l+zoffset] += gamma[ii][inz]*snaptr->dblist[k][2]; + gradforce[j][l] -= gamma[ii][inz]*snaptr->dblist[k][0]; + gradforce[j][l+yoffset] -= gamma[ii][inz]*snaptr->dblist[k][1]; + gradforce[j][l+zoffset] -= gamma[ii][inz]*snaptr->dblist[k][2]; + } + + } + } + +} + +/* ---------------------------------------------------------------------- + compute descriptor gradients for each neighbor atom + ---------------------------------------------------------------------- */ + +void MLIAPDescriptorSNAP::compute_descriptor_gradients(int *map, NeighList* list, + int gamma_nnz, int **gamma_row_index, + int **gamma_col_index, double **gamma, double **graddesc, + int yoffset, int zoffset) +{ + int i,j,jnum,ninside; + double delx,dely,delz,evdwl,rsq; + double fij[3]; + int *jlist,*numneigh,**firstneigh; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + for (int ii = 0; ii < list->inum; ii++) { + i = list->ilist[ii]; + + const double xtmp = x[i][0]; + const double ytmp = x[i][1]; + const double ztmp = x[i][2]; + const int itype = type[i]; + const int ielem = map[itype]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // insure rij, inside, wj, and rcutij are of size jnum + + snaptr->grow_rij(jnum); + + // rij[][3] = displacements between atom I and those neighbors + // inside = indices of neighbors of I within cutoff + // wj = weights for neighbors of I within cutoff + // rcutij = cutoffs for neighbors of I within cutoff + // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi + + ninside = 0; + for (int jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + delx = x[j][0] - xtmp; + dely = x[j][1] - ytmp; + delz = x[j][2] - ztmp; + rsq = delx*delx + dely*dely + delz*delz; + int jtype = type[j]; + const int jelem = map[jtype]; + + if (rsq < cutsq[ielem][jelem]) { + snaptr->rij[ninside][0] = delx; + snaptr->rij[ninside][1] = dely; + snaptr->rij[ninside][2] = delz; + snaptr->inside[ninside] = j; + snaptr->wj[ninside] = wjelem[jelem]; + snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); + snaptr->element[ninside] = jelem; // element index for chem snap + ninside++; + } + } + + if (chemflag) + snaptr->compute_ui(ninside, ielem); + else + snaptr->compute_ui(ninside, 0); + + snaptr->compute_zi(); + if (chemflag) + snaptr->compute_bi(ielem); + else + snaptr->compute_bi(0); + + for (int jj = 0; jj < ninside; jj++) { + const int j = snaptr->inside[jj]; + + if(chemflag) + snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj], + snaptr->rcutij[jj],jj, snaptr->element[jj]); + else + snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj], + snaptr->rcutij[jj],jj, 0); + + snaptr->compute_dbidrj(); + + // Accumulate dB_k^i/dRi, dB_k^i/dRj + + for (int k = 0; k < ndescriptors; k++) { + graddesc[i][k] = snaptr->dblist[k][0]; + graddesc[i][k] = snaptr->dblist[k][1]; + graddesc[i][k] = snaptr->dblist[k][2]; + graddesc[j][k] = -snaptr->dblist[k][0]; + graddesc[j][k] = -snaptr->dblist[k][1]; + graddesc[j][k] = -snaptr->dblist[k][2]; + } + } + } + +} + /* ---------------------------------------------------------------------- set coeffs for one or more type pairs ------------------------------------------------------------------------- */ void MLIAPDescriptorSNAP::init() { - - snaptr = new SNA(lmp, rfac0, twojmax, - rmin0, switchflag, bzeroflag, - chemflag, bnormflag, wselfallflag, nelements); - snaptr->init(); - - ndescriptors = snaptr->ncoeff; - } /* ---------------------------------------------------------------------- */ @@ -413,31 +621,20 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename) !elementsflag || !radelemflag || !wjelemflag) error->all(FLERR,"Incorrect SNAP parameter file"); -} + // construct cutsq -/* ---------------------------------------------------------------------- - provide cutoff distance for two elements -------------------------------------------------------------------------- */ - -double MLIAPDescriptorSNAP::get_cutoff(int ielem, int jelem) -{ - return (radelem[ielem] + radelem[jelem])*rcutfac; -} - -/* ---------------------------------------------------------------------- - calculate maximum cutoff distance -------------------------------------------------------------------------- */ - -double MLIAPDescriptorSNAP::get_cutmax() -{ double cut; - double cutmax = 0.0; - for(int ielem = 0; ielem <= nelements; ielem++) { + cutmax = 0.0; + memory->create(cutsq,nelements,nelements,"mliap/descriptor/snap:cutsq"); + for (int ielem = 0; ielem < nelements; ielem++) { cut = 2.0*radelem[ielem]*rcutfac; if (cut > cutmax) cutmax = cut; - return cutmax; + cutsq[ielem][ielem] = cut*cut; + for(int jelem = ielem+1; jelem < nelements; jelem++) { + cut = (radelem[ielem]+radelem[jelem])*rcutfac; + cutsq[ielem][jelem] = cutsq[jelem][ielem] = cut*cut; + } } - return cutmax; } /* ---------------------------------------------------------------------- diff --git a/src/MLIAP/mliap_descriptor_snap.h b/src/MLIAP/mliap_descriptor_snap.h index 15691fabfe..a929e01149 100644 --- a/src/MLIAP/mliap_descriptor_snap.h +++ b/src/MLIAP/mliap_descriptor_snap.h @@ -22,11 +22,13 @@ class MLIAPDescriptorSNAP : public MLIAPDescriptor { public: MLIAPDescriptorSNAP(LAMMPS*, char*); ~MLIAPDescriptorSNAP(); - virtual void forward(int*, class NeighList*, double**); - virtual void backward(class PairMLIAP*, class NeighList*, double**, int); + virtual void compute_descriptors(int*, class NeighList*, double**); + virtual void compute_forces(class PairMLIAP*, class NeighList*, double**, int); + virtual void compute_gradients(int*, class NeighList*, int, int**, int**, double**, + double**, int, int); + virtual void compute_descriptor_gradients(int*, class NeighList*, int, int**, int**, double**, + double**, int, int); virtual void init(); - virtual double get_cutoff(int, int); - virtual double get_cutmax(); virtual double memory_usage(); double rcutfac; // declared public to workaround gcc 4.9 diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp index 2facd65ee6..1f88465304 100644 --- a/src/MLIAP/mliap_model.cpp +++ b/src/MLIAP/mliap_model.cpp @@ -41,6 +41,16 @@ MLIAPModel::MLIAPModel(LAMMPS* lmp, char* coefffilename) : Pointers(lmp) /* ---------------------------------------------------------------------- */ +MLIAPModel::MLIAPModel(LAMMPS* lmp, int nelements_in, int nparams_in) : Pointers(lmp) +{ + nelements = nelements_in; + nparams = nparams_in; + coeffelem = NULL; + nonlinearflag = 0; +} + +/* ---------------------------------------------------------------------- */ + MLIAPModel::~MLIAPModel() { memory->destroy(coeffelem); diff --git a/src/MLIAP/mliap_model.h b/src/MLIAP/mliap_model.h index aeb16cb299..57f6f76214 100644 --- a/src/MLIAP/mliap_model.h +++ b/src/MLIAP/mliap_model.h @@ -21,8 +21,11 @@ namespace LAMMPS_NS { class MLIAPModel : protected Pointers { public: MLIAPModel(LAMMPS*, char*); + MLIAPModel(LAMMPS*, int, int); ~MLIAPModel(); virtual void gradient(class PairMLIAP*, class NeighList*, double**, double**, int)=0; + virtual void param_gradient(int*, class NeighList*, double**, int**, int**, double**, double*)=0; + virtual int get_gamma_nnz()=0; virtual void init(); virtual double memory_usage(); int nelements; // # of unique elements diff --git a/src/MLIAP/mliap_model_linear.cpp b/src/MLIAP/mliap_model_linear.cpp index 36c0a054f1..b8d06155ba 100644 --- a/src/MLIAP/mliap_model_linear.cpp +++ b/src/MLIAP/mliap_model_linear.cpp @@ -31,7 +31,14 @@ using namespace LAMMPS_NS; MLIAPModelLinear::MLIAPModelLinear(LAMMPS* lmp, char* coefffilename) : MLIAPModel(lmp, coefffilename) { - nonlinearflag = 0; + ndescriptors = nparams - 1; +} + +/* ---------------------------------------------------------------------- */ + +MLIAPModelLinear::MLIAPModelLinear(LAMMPS* lmp, int nelements_in, int nparams_in) : + MLIAPModel(lmp, nelements_in, nparams_in) +{ ndescriptors = nparams - 1; } @@ -40,7 +47,8 @@ MLIAPModelLinear::MLIAPModelLinear(LAMMPS* lmp, char* coefffilename) : MLIAPModelLinear::~MLIAPModelLinear(){} /* ---------------------------------------------------------------------- - Calculate model gradients w.r.t descriptors for each atom dE(B_i)/dB_i + Calculate model gradients w.r.t descriptors + for each atom beta_i = dE(B_i)/dB_i ---------------------------------------------------------------------- */ void MLIAPModelLinear::gradient(PairMLIAP* pairmliap, NeighList* list, double **descriptors, double **beta, int eflag) @@ -77,3 +85,64 @@ void MLIAPModelLinear::gradient(PairMLIAP* pairmliap, NeighList* list, double ** } } +/* ---------------------------------------------------------------------- + Calculate model double gradients w.r.t descriptors and parameters + for each atom energy gamma_lk = d2E(B)/dB_k/dsigma_l, + where sigma_l is a parameter, B_k a descriptor, + and atom subscript i is omitted + + gamma is in CSR format: + nnz = number of non-zero values + gamma_row_index[inz] = l indices, 0 <= l < nparams + gamma_col_indexiinz] = k indices, 0 <= k < ndescriptors + gamma[i][inz] = non-zero values, 0 <= inz < nnz + + egradient is derivative of energy w.r.t. parameters + ---------------------------------------------------------------------- */ + +void MLIAPModelLinear::param_gradient(int *map, NeighList* list, + double **descriptors, + int **gamma_row_index, int **gamma_col_index, + double **gamma, double *egradient) +{ + int i; + int *type = atom->type; + + // zero out energy gradients + + for (int l = 0; l < nelements*nparams; l++) + egradient[l] = 0.0; + + for (int ii = 0; ii < list->inum; ii++) { + + i = list->ilist[ii]; + const int itype = type[i]; + const int ielem = map[itype]; + const int elemoffset = nparams*ielem; + + int l = elemoffset+1; + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) { + gamma[ii][icoeff] = 1.0; + gamma_row_index[ii][icoeff] = l++; + gamma_col_index[ii][icoeff] = icoeff; + } + + // gradient of energy of atom I w.r.t. parameters + + l = elemoffset; + egradient[l++] += 1.0; + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) + egradient[l++] += descriptors[ii][icoeff]; + + } + +} +/* ---------------------------------------------------------------------- + count the number of non-zero entries in gamma matrix + ---------------------------------------------------------------------- */ + +int MLIAPModelLinear::get_gamma_nnz() +{ + int inz = ndescriptors; + return inz; +} diff --git a/src/MLIAP/mliap_model_linear.h b/src/MLIAP/mliap_model_linear.h index 53c7c36cef..db4cb26514 100644 --- a/src/MLIAP/mliap_model_linear.h +++ b/src/MLIAP/mliap_model_linear.h @@ -21,8 +21,11 @@ namespace LAMMPS_NS { class MLIAPModelLinear : public MLIAPModel { public: MLIAPModelLinear(LAMMPS*, char*); + MLIAPModelLinear(LAMMPS*, int, int); ~MLIAPModelLinear(); virtual void gradient(class PairMLIAP*, class NeighList*, double**, double**, int); + virtual void param_gradient(int*, class NeighList*, double**, int**, int**, double**, double*); + virtual int get_gamma_nnz(); protected: }; diff --git a/src/MLIAP/mliap_model_quadratic.cpp b/src/MLIAP/mliap_model_quadratic.cpp index 57b89caacf..f5aae1d89d 100644 --- a/src/MLIAP/mliap_model_quadratic.cpp +++ b/src/MLIAP/mliap_model_quadratic.cpp @@ -37,6 +37,15 @@ MLIAPModelQuadratic::MLIAPModelQuadratic(LAMMPS* lmp, char* coefffilename) : /* ---------------------------------------------------------------------- */ +MLIAPModelQuadratic::MLIAPModelQuadratic(LAMMPS* lmp, int nelements_in, int nparams_in) : + MLIAPModel(lmp, nelements_in, nparams_in) +{ + nonlinearflag = 1; + ndescriptors = sqrt(2*nparams)-1; +} + +/* ---------------------------------------------------------------------- */ + MLIAPModelQuadratic::~MLIAPModelQuadratic(){} /* ---------------------------------------------------------------------- @@ -101,3 +110,110 @@ void MLIAPModelQuadratic::gradient(PairMLIAP* pairmliap, NeighList* list, double } } + +/* ---------------------------------------------------------------------- + Calculate model double gradients w.r.t descriptors and parameters + for each atom energy gamma_lk = d2E(B)/dB_k/dsigma_l, + where sigma_l is a parameter, B_k a descriptor, + and atom subscript i is omitted + + gamma is in CSR format: + nnz = number of non-zero values + gamma_row_index[inz] = l indices, 0 <= l < nparams + gamma_col_indexiinz] = k indices, 0 <= k < ndescriptors + gamma[i][inz] = non-zero values, 0 <= inz < nnz + + egradient is derivative of energy w.r.t. parameters + ---------------------------------------------------------------------- */ + +void MLIAPModelQuadratic::param_gradient(int *map, NeighList* list, + double **descriptors, + int **gamma_row_index, int **gamma_col_index, + double **gamma, double *egradient) +{ + int i; + int *type = atom->type; + + // zero out energy gradients + + for (int l = 0; l < nelements*nparams; l++) + egradient[l] = 0.0; + + for (int ii = 0; ii < list->inum; ii++) { + + i = list->ilist[ii]; + const int itype = type[i]; + const int ielem = map[itype]; + const int elemoffset = nparams*ielem; + + // linear contributions + + int l = elemoffset+1; + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) { + gamma[ii][icoeff] = 1.0; + gamma_row_index[ii][icoeff] = l++; + gamma_col_index[ii][icoeff] = icoeff; + } + + // quadratic contributions + + int inz = ndescriptors; + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) { + double bveci = descriptors[ii][icoeff]; + gamma[ii][inz] = bveci; + gamma_row_index[ii][inz] = l++; + gamma_col_index[ii][inz] = icoeff; + inz++; + for (int jcoeff = icoeff+1; jcoeff < ndescriptors; jcoeff++) { + double bvecj = descriptors[ii][jcoeff]; + gamma[ii][inz] = bvecj; // derivative w.r.t. B[icoeff] + gamma_row_index[ii][inz] = l; + gamma_col_index[ii][inz] = icoeff; + inz++; + gamma[ii][inz] = bveci; // derivative w.r.t. B[jcoeff] + gamma_row_index[ii][inz] = l; + gamma_col_index[ii][inz] = jcoeff; + inz++; + l++; + } + } + + // gradient of energy of atom I w.r.t. parameters + + l = elemoffset; + egradient[l++] += 1.0; + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) + egradient[l++] += descriptors[ii][icoeff]; + + // quadratic contributions + + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) { + double bveci = descriptors[ii][icoeff]; + egradient[l++] += 0.5*bveci*bveci; + for (int jcoeff = icoeff+1; jcoeff < ndescriptors; jcoeff++) { + double bvecj = descriptors[ii][jcoeff]; + egradient[l++] += bveci*bvecj; + } + } + } + +} + +/* ---------------------------------------------------------------------- + count the number of non-zero entries in gamma matrix + ---------------------------------------------------------------------- */ + +int MLIAPModelQuadratic::get_gamma_nnz() +{ + int inz = ndescriptors; + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) { + inz++; + for (int jcoeff = icoeff+1; jcoeff < ndescriptors; jcoeff++) { + inz++; + inz++; + } + } + + return inz; +} + diff --git a/src/MLIAP/mliap_model_quadratic.h b/src/MLIAP/mliap_model_quadratic.h index 6ca0697919..b597fc7664 100644 --- a/src/MLIAP/mliap_model_quadratic.h +++ b/src/MLIAP/mliap_model_quadratic.h @@ -21,8 +21,11 @@ namespace LAMMPS_NS { class MLIAPModelQuadratic : public MLIAPModel { public: MLIAPModelQuadratic(LAMMPS*, char*); + MLIAPModelQuadratic(LAMMPS*, int, int); ~MLIAPModelQuadratic(); virtual void gradient(class PairMLIAP*, class NeighList*, double**, double**, int); + virtual void param_gradient(int*, class NeighList*, double**, int**, int**, double**, double*); + virtual int get_gamma_nnz(); protected: }; diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp index fac25ae578..2dd70fc6c2 100644 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -86,7 +86,7 @@ void PairMLIAP::compute(int eflag, int vflag) // compute descriptors, if needed if (model->nonlinearflag || eflag) - descriptor->forward(map, list, descriptors); + descriptor->compute_descriptors(map, list, descriptors); // compute E_i and beta_i = dE_i/dB_i for all i in list @@ -94,7 +94,7 @@ void PairMLIAP::compute(int eflag, int vflag) // calculate force contributions beta_i*dB_i/dR_j - descriptor->backward(this, list, beta, vflag); + descriptor->compute_forces(this, list, beta, vflag); // calculate stress @@ -310,7 +310,7 @@ void PairMLIAP::init_style() double PairMLIAP::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - return descriptor->get_cutoff(map[i],map[j]); + return sqrt(descriptor->cutsq[map[i]][map[j]]); } /* ---------------------------------------------------------------------- @@ -323,7 +323,6 @@ double PairMLIAP::memory_usage() int n = atom->ntypes+1; bytes += n*n*sizeof(int); // setflag - bytes += n*n*sizeof(double); // cutsq bytes += beta_max*ndescriptors*sizeof(double); // descriptors bytes += beta_max*ndescriptors*sizeof(double); // beta diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp index 53c3101708..647060eab7 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp @@ -347,6 +347,11 @@ void PairHbondDreidingLJ::coeff(int narg, char **arg) maxparam += CHUNK; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, CHUNK*sizeof(Param)); } params[nparams].epsilon = epsilon_one; diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp index 3039a662e6..44eefc07fd 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp @@ -273,6 +273,11 @@ void PairHbondDreidingMorse::coeff(int narg, char **arg) maxparam += CHUNK; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, CHUNK*sizeof(Param)); } params[nparams].d0 = d0_one; diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp index d59ed7bde8..9d15e8b1a8 100644 --- a/src/MPIIO/dump_atom_mpiio.cpp +++ b/src/MPIIO/dump_atom_mpiio.cpp @@ -618,7 +618,7 @@ int DumpAtomMPIIO::convert_image_omp(int n, double *mybuf) if (mpifhStringCount > 0) { if (mpifhStringCount > maxsbuf) { if (mpifhStringCount > MAXSMALLINT) return -1; - maxsbuf = mpifhStringCount; + maxsbuf = mpifhStringCount+1; memory->grow(sbuf,maxsbuf,"dump:sbuf"); } sbuf[0] = '\0'; @@ -708,7 +708,7 @@ int DumpAtomMPIIO::convert_noimage_omp(int n, double *mybuf) if (mpifhStringCount > 0) { if (mpifhStringCount > maxsbuf) { if (mpifhStringCount > MAXSMALLINT) return -1; - maxsbuf = mpifhStringCount; + maxsbuf = mpifhStringCount+1; memory->grow(sbuf,maxsbuf,"dump:sbuf"); } sbuf[0] = '\0'; diff --git a/src/MPIIO/dump_cfg_mpiio.cpp b/src/MPIIO/dump_cfg_mpiio.cpp index 18368db330..bca19e58c8 100644 --- a/src/MPIIO/dump_cfg_mpiio.cpp +++ b/src/MPIIO/dump_cfg_mpiio.cpp @@ -452,7 +452,7 @@ int DumpCFGMPIIO::convert_string_omp(int n, double *mybuf) if (mpifhStringCount > 0) { if (mpifhStringCount > maxsbuf) { if (mpifhStringCount > MAXSMALLINT) return -1; - maxsbuf = mpifhStringCount; + maxsbuf = mpifhStringCount+1; memory->grow(sbuf,maxsbuf,"dump:sbuf"); } sbuf[0] = '\0'; diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp index 526021d895..3f9c09738e 100644 --- a/src/MPIIO/dump_custom_mpiio.cpp +++ b/src/MPIIO/dump_custom_mpiio.cpp @@ -652,7 +652,7 @@ int DumpCustomMPIIO::convert_string_omp(int n, double *mybuf) if (mpifhStringCount > 0) { if (mpifhStringCount > maxsbuf) { if (mpifhStringCount > MAXSMALLINT) return -1; - maxsbuf = mpifhStringCount; + maxsbuf = mpifhStringCount+1; memory->grow(sbuf,maxsbuf,"dump:sbuf"); } sbuf[0] = '\0'; diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp index a1e4f21a79..d1b2d5079a 100644 --- a/src/MPIIO/dump_xyz_mpiio.cpp +++ b/src/MPIIO/dump_xyz_mpiio.cpp @@ -382,7 +382,7 @@ int DumpXYZMPIIO::convert_string_omp(int n, double *mybuf) if (mpifhStringCount > 0) { if (mpifhStringCount > maxsbuf) { if (mpifhStringCount > MAXSMALLINT) return -1; - maxsbuf = mpifhStringCount; + maxsbuf = mpifhStringCount+1; memory->grow(sbuf,maxsbuf,"dump:sbuf"); } sbuf[0] = '\0'; diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index e13099d4e3..0d15f22090 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -36,6 +36,7 @@ #include "error.h" #include "rigid_const.h" #include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -414,9 +415,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"temp") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command"); - if (strcmp(style,"rigid/nvt") != 0 && strcmp(style,"rigid/npt") != 0 && - strcmp(style,"rigid/nvt/omp") != 0 && - strcmp(style,"rigid/npt/omp") != 0) + if (!utils::strmatch(style,"^rigid/n.t")) error->all(FLERR,"Illegal fix rigid command"); tstat_flag = 1; t_start = force->numeric(FLERR,arg[iarg+1]); @@ -426,9 +425,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"iso") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command"); - if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 && - strcmp(style,"rigid/npt/omp") != 0 && - strcmp(style,"rigid/nph/omp") != 0) + if (!utils::strmatch(style,"^rigid/np.")) error->all(FLERR,"Illegal fix rigid command"); pcouple = XYZ; p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]); @@ -444,9 +441,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"aniso") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command"); - if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 && - strcmp(style,"rigid/npt/omp") != 0 && - strcmp(style,"rigid/nph/omp") != 0) + if (!utils::strmatch(style,"^rigid/np.")) error->all(FLERR,"Illegal fix rigid command"); p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]); p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]); @@ -461,9 +456,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"x") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command"); - if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 && - strcmp(style,"rigid/npt/omp") != 0 && - strcmp(style,"rigid/nph/omp") != 0) + if (!utils::strmatch(style,"^rigid/np.")) error->all(FLERR,"Illegal fix rigid command"); p_start[0] = force->numeric(FLERR,arg[iarg+1]); p_stop[0] = force->numeric(FLERR,arg[iarg+2]); @@ -473,9 +466,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"y") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command"); - if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 && - strcmp(style,"rigid/npt/omp") != 0 && - strcmp(style,"rigid/nph/omp") != 0) + if (!utils::strmatch(style,"^rigid/np.")) error->all(FLERR,"Illegal fix rigid command"); p_start[1] = force->numeric(FLERR,arg[iarg+1]); p_stop[1] = force->numeric(FLERR,arg[iarg+2]); @@ -485,9 +476,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"z") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command"); - if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 && - strcmp(style,"rigid/npt/omp") != 0 && - strcmp(style,"rigid/nph/omp") != 0) + if (!utils::strmatch(style,"^rigid/np.")) error->all(FLERR,"Illegal fix rigid command"); p_start[2] = force->numeric(FLERR,arg[iarg+1]); p_stop[2] = force->numeric(FLERR,arg[iarg+2]); @@ -524,9 +513,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"tparam") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command"); - if (strcmp(style,"rigid/nvt") != 0 && strcmp(style,"rigid/npt") != 0 && - strcmp(style,"rigid/nvt/omp") != 0 && - strcmp(style,"rigid/npt/omp") != 0) + if (!utils::strmatch(style,"^rigid/n.t")) error->all(FLERR,"Illegal fix rigid command"); t_chain = force->inumeric(FLERR,arg[iarg+1]); t_iter = force->inumeric(FLERR,arg[iarg+2]); @@ -535,9 +522,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"pchain") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid command"); - if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 && - strcmp(style,"rigid/npt/omp") != 0 && - strcmp(style,"rigid/nph/omp") != 0) + if (!utils::strmatch(style,"^rigid/np.")) error->all(FLERR,"Illegal fix rigid command"); p_chain = force->inumeric(FLERR,arg[iarg+1]); iarg += 2; @@ -623,10 +608,9 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) : int nsum = 0; for (ibody = 0; ibody < nbody; ibody++) nsum += nrigid[ibody]; - if (me == 0) { - if (screen) fprintf(screen,"%d rigid bodies with %d atoms\n",nbody,nsum); - if (logfile) fprintf(logfile,"%d rigid bodies with %d atoms\n",nbody,nsum); - } + if (me == 0) + utils::logmesg(lmp,fmt::format(" {} rigid bodies with {} atoms\n", + nbody,nsum)); } /* ---------------------------------------------------------------------- */ @@ -720,12 +704,9 @@ void FixRigid::init() for (i = 0; i < modify->nfix; i++) { if (modify->fix[i]->rigid_flag) rflag = 1; if (rflag && (modify->fmask[i] & POST_FORCE) && - !modify->fix[i]->rigid_flag) { - char str[128]; - snprintf(str,128,"Fix %s alters forces after fix rigid", - modify->fix[i]->id); - error->warning(FLERR,str); - } + !modify->fix[i]->rigid_flag) + error->warning(FLERR,fmt::format("Fix {} alters forces after fix " + "rigid",modify->fix[i]->id)); } } @@ -2300,12 +2281,9 @@ void FixRigid::readfile(int which, double *vec, if (me == 0) { fp = fopen(inpfile,"r"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix rigid inpfile %s",inpfile); - error->one(FLERR,str); - } - + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix rigid file {}: {}", + inpfile,utils::getsyserror())); while (1) { eof = fgets(line,MAXLINE,fp); if (eof == NULL) error->one(FLERR,"Unexpected end of fix rigid file"); @@ -2410,19 +2388,15 @@ void FixRigid::write_restart_file(const char *file) { if (me) return; - char outfile[128]; - snprintf(outfile,128,"%s.rigid",file); - FILE *fp = fopen(outfile,"w"); - if (fp == NULL) { - char str[192]; - snprintf(str,192,"Cannot open fix rigid restart file %s",outfile); - error->one(FLERR,str); - } + auto outfile = std::string(file) + ".rigid"; + FILE *fp = fopen(outfile.c_str(),"w"); + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix rigid restart file {}: {}", + outfile,utils::getsyserror())); - fprintf(fp,"# fix rigid mass, COM, inertia tensor info for " - "%d bodies on timestep " BIGINT_FORMAT "\n\n", - nbody,update->ntimestep); - fprintf(fp,"%d\n",nbody); + fmt::print(fp,"# fix rigid mass, COM, inertia tensor info for " + "{} bodies on timestep {}\n\n",nbody,update->ntimestep); + fmt::print(fp,"{}\n",nbody); // compute I tensor against xyz axes from diagonalized I and current quat // Ispace = P Idiag P_transpose diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index 75cd141247..f12c53bf3a 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -40,6 +40,7 @@ #include "error.h" #include "rigid_const.h" #include "utils.h" +#include "fmt/format.h" #include @@ -248,8 +249,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"temp") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command"); - if (strcmp(style,"rigid/nvt/small") != 0 && - strcmp(style,"rigid/npt/small") != 0) + if (!utils::strmatch(style,"^rigid/n.t/small")) error->all(FLERR,"Illegal fix rigid command"); tstat_flag = 1; t_start = force->numeric(FLERR,arg[iarg+1]); @@ -259,9 +259,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"iso") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command"); - if (strcmp(style,"rigid/npt/small") != 0 && - strcmp(style,"rigid/nph/small") != 0) - error->all(FLERR,"Illegal fix rigid/small command"); + if (!utils::strmatch(style,"^rigid/np./small")) + error->all(FLERR,"Illegal fix rigid/small command"); pcouple = XYZ; p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]); p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]); @@ -276,9 +275,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"aniso") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command"); - if (strcmp(style,"rigid/npt/small") != 0 && - strcmp(style,"rigid/nph/small") != 0) - error->all(FLERR,"Illegal fix rigid/small command"); + if (!utils::strmatch(style,"^rigid/np./small")) + error->all(FLERR,"Illegal fix rigid/small command"); p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]); p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]); p_period[0] = p_period[1] = p_period[2] = @@ -292,6 +290,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"x") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command"); + if (!utils::strmatch(style,"^rigid/np./small")) + error->all(FLERR,"Illegal fix rigid/small command"); p_start[0] = force->numeric(FLERR,arg[iarg+1]); p_stop[0] = force->numeric(FLERR,arg[iarg+2]); p_period[0] = force->numeric(FLERR,arg[iarg+3]); @@ -300,6 +300,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"y") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command"); + if (!utils::strmatch(style,"^rigid/np./small")) + error->all(FLERR,"Illegal fix rigid/small command"); p_start[1] = force->numeric(FLERR,arg[iarg+1]); p_stop[1] = force->numeric(FLERR,arg[iarg+2]); p_period[1] = force->numeric(FLERR,arg[iarg+3]); @@ -308,6 +310,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"z") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command"); + if (!utils::strmatch(style,"^rigid/np./small")) + error->all(FLERR,"Illegal fix rigid/small command"); p_start[2] = force->numeric(FLERR,arg[iarg+1]); p_stop[2] = force->numeric(FLERR,arg[iarg+2]); p_period[2] = force->numeric(FLERR,arg[iarg+3]); @@ -343,20 +347,18 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"tparam") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command"); - if (strcmp(style,"rigid/nvt/small") != 0 && - strcmp(style,"rigid/npt/small") != 0) + if (!utils::strmatch(style,"^rigid/n.t/small")) error->all(FLERR,"Illegal fix rigid/small command"); - t_chain = force->numeric(FLERR,arg[iarg+1]); - t_iter = force->numeric(FLERR,arg[iarg+2]); - t_order = force->numeric(FLERR,arg[iarg+3]); + t_chain = force->inumeric(FLERR,arg[iarg+1]); + t_iter = force->inumeric(FLERR,arg[iarg+2]); + t_order = force->inumeric(FLERR,arg[iarg+3]); iarg += 4; } else if (strcmp(arg[iarg],"pchain") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command"); - if (strcmp(style,"rigid/npt/small") != 0 && - strcmp(style,"rigid/nph/small") != 0) + if (!utils::strmatch(style,"^rigid/np./small")) error->all(FLERR,"Illegal fix rigid/small command"); - p_chain = force->numeric(FLERR,arg[iarg+1]); + p_chain = force->inumeric(FLERR,arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"gravity") == 0) { @@ -406,14 +408,9 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : create_bodies(bodyID); if (customflag) delete [] bodyID; - double time2 = MPI_Wtime(); - - if (comm->me == 0) { - if (screen) - fprintf(screen," create bodies CPU = %g seconds\n",time2-time1); - if (logfile) - fprintf(logfile," create bodies CPU = %g seconds\n",time2-time1); - } + if (comm->me == 0) + utils::logmesg(lmp,fmt::format(" create bodies CPU = {:.3f} seconds\n", + MPI_Wtime()-time1)); // set nlocal_body and allocate bodies I own @@ -471,18 +468,10 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : MPI_Allreduce(&atomone,&atomall,1,MPI_LMP_BIGINT,MPI_SUM,world); if (me == 0) { - if (screen) { - fprintf(screen,"%d rigid bodies with " BIGINT_FORMAT " atoms\n", - nbody,atomall); - fprintf(screen," %g = max distance from body owner to body atom\n", - maxextent); - } - if (logfile) { - fprintf(logfile,"%d rigid bodies with " BIGINT_FORMAT " atoms\n", - nbody,atomall); - fprintf(logfile," %g = max distance from body owner to body atom\n", - maxextent); - } + auto msg = fmt::format(" {} rigid bodies with {} atoms\n",nbody,atomall); + msg += fmt::format(" {:.8} = max distance from body owner to body atom\n", + maxextent); + utils::logmesg(lmp,msg); } // initialize Marsaglia RNG with processor-unique seed @@ -567,12 +556,9 @@ void FixRigidSmall::init() for (i = 0; i < modify->nfix; i++) { if (modify->fix[i]->rigid_flag) rflag = 1; if (rflag && (modify->fmask[i] & POST_FORCE) && - !modify->fix[i]->rigid_flag) { - char str[128]; - snprintf(str,128,"Fix %s alters forces after fix rigid", - modify->fix[i]->id); - error->warning(FLERR,str); - } + !modify->fix[i]->rigid_flag) + error->warning(FLERR,fmt::format("Fix {} alters forces after fix " + "rigid",modify->fix[i]->id)); } } @@ -2459,12 +2445,9 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody) if (me == 0) { fp = fopen(inpfile,"r"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix rigid/small inpfile %s",inpfile); - error->one(FLERR,str); - } - + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix rigid/small file {}: {}", + inpfile,utils::getsyserror())); while (1) { eof = fgets(line,MAXLINE,fp); if (eof == NULL) @@ -2574,19 +2557,15 @@ void FixRigidSmall::write_restart_file(const char *file) // proc 0 opens file and writes header if (me == 0) { - char outfile[128]; - snprintf(outfile,128,"%s.rigid",file); - fp = fopen(outfile,"w"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix rigid restart file %s",outfile); - error->one(FLERR,str); - } + auto outfile = std::string(file) + ".rigid"; + fp = fopen(outfile.c_str(),"w"); + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix rigid restart file {}: {}", + outfile,utils::getsyserror())); - fprintf(fp,"# fix rigid mass, COM, inertia tensor info for " - "%d bodies on timestep " BIGINT_FORMAT "\n\n", - nbody,update->ntimestep); - fprintf(fp,"%d\n",nbody); + fmt::print(fp,"# fix rigid mass, COM, inertia tensor info for " + "{} bodies on timestep {}\n\n",nbody,update->ntimestep); + fmt::print(fp,"{}\n",nbody); } // communication buffer for all my rigid body info @@ -3324,15 +3303,11 @@ void FixRigidSmall::reset_atom2body() atom2body[i] = -1; if (bodytag[i]) { iowner = atom->map(bodytag[i]); - if (iowner == -1) { - char str[128]; - sprintf(str, - "Rigid body atoms " TAGINT_FORMAT " " TAGINT_FORMAT - " missing on proc %d at step " BIGINT_FORMAT, - atom->tag[i],bodytag[i],comm->me,update->ntimestep); - error->one(FLERR,str); + if (iowner == -1) + error->one(FLERR,fmt::format("Rigid body atoms {} {} missing on " + "proc {} at step {}",atom->tag[i], + bodytag[i],comm->me,update->ntimestep)); - } atom2body[i] = bodyown[iowner]; } } diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index 215a5947e1..a216526528 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -33,6 +33,7 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -225,14 +226,9 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) : find_clusters(); - double time2 = MPI_Wtime(); - - if (comm->me == 0) { - if (screen) - fprintf(screen," find clusters CPU = %g seconds\n",time2-time1); - if (logfile) - fprintf(logfile," find clusters CPU = %g seconds\n",time2-time1); - } + if (comm->me == 0) + utils::logmesg(lmp,fmt::format(" find clusters CPU = {:.3f} seconds\n", + MPI_Wtime()-time1)); // initialize list of SHAKE clusters to constrain @@ -525,44 +521,31 @@ void FixShake::pre_neighbor() if (shake_flag[i] == 2) { atom1 = atom->map(shake_atom[i][0]); atom2 = atom->map(shake_atom[i][1]); - if (atom1 == -1 || atom2 == -1) { - char str[128]; - sprintf(str,"Shake atoms " TAGINT_FORMAT " " TAGINT_FORMAT - " missing on proc %d at step " BIGINT_FORMAT, - shake_atom[i][0],shake_atom[i][1],me,update->ntimestep); - error->one(FLERR,str); - } + if (atom1 == -1 || atom2 == -1) + error->one(FLERR,fmt::format("Shake atoms {} {} missing on proc " + "{} at step {}",shake_atom[i][0], + shake_atom[i][1],me,update->ntimestep)); if (i <= atom1 && i <= atom2) list[nlist++] = i; } else if (shake_flag[i] % 2 == 1) { atom1 = atom->map(shake_atom[i][0]); atom2 = atom->map(shake_atom[i][1]); atom3 = atom->map(shake_atom[i][2]); - if (atom1 == -1 || atom2 == -1 || atom3 == -1) { - char str[128]; - sprintf(str,"Shake atoms " - TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT - " missing on proc %d at step " BIGINT_FORMAT, - shake_atom[i][0],shake_atom[i][1],shake_atom[i][2], - me,update->ntimestep); - error->one(FLERR,str); - } + if (atom1 == -1 || atom2 == -1 || atom3 == -1) + error->one(FLERR,fmt::format("Shake atoms {} {} {} missing on proc " + "{} at step {}",shake_atom[i][0], + shake_atom[i][1],shake_atom[i][2], + me,update->ntimestep)); if (i <= atom1 && i <= atom2 && i <= atom3) list[nlist++] = i; } else { atom1 = atom->map(shake_atom[i][0]); atom2 = atom->map(shake_atom[i][1]); atom3 = atom->map(shake_atom[i][2]); atom4 = atom->map(shake_atom[i][3]); - if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) { - char str[128]; - sprintf(str,"Shake atoms " - TAGINT_FORMAT " " TAGINT_FORMAT " " - TAGINT_FORMAT " " TAGINT_FORMAT - " missing on proc %d at step " BIGINT_FORMAT, - shake_atom[i][0],shake_atom[i][1], - shake_atom[i][2],shake_atom[i][3], - me,update->ntimestep); - error->one(FLERR,str); - } + if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) + error->one(FLERR,fmt::format("Shake atoms {} {} {} {} missing on " + "proc {} at step {}",shake_atom[i][0], + shake_atom[i][1],shake_atom[i][2], + shake_atom[i][3],me,update->ntimestep)); if (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4) list[nlist++] = i; } @@ -697,11 +680,10 @@ void FixShake::find_clusters() tagint tagprev; double massone; - if (me == 0 && screen) { - if (!rattle) fprintf(screen,"Finding SHAKE clusters ...\n"); - else fprintf(screen,"Finding RATTLE clusters ...\n"); + if ((me == 0) && screen) { + if (!rattle) fputs("Finding SHAKE clusters ...\n",screen); + else fputs("Finding RATTLE clusters ...\n",screen); } - atommols = atom->avec->onemols; tagint *tag = atom->tag; @@ -1024,18 +1006,11 @@ void FixShake::find_clusters() MPI_Allreduce(&tmp,&count4,1,MPI_INT,MPI_SUM,world); if (me == 0) { - if (screen) { - fprintf(screen," %d = # of size 2 clusters\n",count2/2); - fprintf(screen," %d = # of size 3 clusters\n",count3/3); - fprintf(screen," %d = # of size 4 clusters\n",count4/4); - fprintf(screen," %d = # of frozen angles\n",count1/3); - } - if (logfile) { - fprintf(logfile," %d = # of size 2 clusters\n",count2/2); - fprintf(logfile," %d = # of size 3 clusters\n",count3/3); - fprintf(logfile," %d = # of size 4 clusters\n",count4/4); - fprintf(logfile," %d = # of frozen angles\n",count1/3); - } + auto mesg = fmt::format("{:>8} = # of size 2 clusters\n",count2/2); + mesg += fmt::format("{:>8} = # of size 3 clusters\n",count3/3); + mesg += fmt::format("{:>8} = # of size 4 clusters\n",count4/4); + mesg += fmt::format("{:>8} = # of frozen angles\n",count1/3); + utils::logmesg(lmp,mesg); } } @@ -2558,34 +2533,21 @@ void FixShake::stats() // print stats only for non-zero counts if (me == 0) { - - if (screen) { - fprintf(screen, - "SHAKE stats (type/ave/delta) on step " BIGINT_FORMAT "\n", - update->ntimestep); - for (i = 1; i < nb; i++) - if (b_count_all[i]) - fprintf(screen," %d %g %g %d\n",i, - b_ave_all[i]/b_count_all[i],b_max_all[i]-b_min_all[i], - b_count_all[i]); - for (i = 1; i < na; i++) - if (a_count_all[i]) - fprintf(screen," %d %g %g\n",i, - a_ave_all[i]/a_count_all[i],a_max_all[i]-a_min_all[i]); + auto mesg = fmt::format("SHAKE stats (type/ave/delta/count) on step {}\n", + update->ntimestep); + for (i = 1; i < nb; i++) { + const auto bcnt = b_count_all[i]; + if (bcnt) + mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i, + b_ave_all[i]/bcnt,b_max_all[i]-b_min_all[i],bcnt); } - if (logfile) { - fprintf(logfile, - "SHAKE stats (type/ave/delta) on step " BIGINT_FORMAT "\n", - update->ntimestep); - for (i = 0; i < nb; i++) - if (b_count_all[i]) - fprintf(logfile," %d %g %g\n",i, - b_ave_all[i]/b_count_all[i],b_max_all[i]-b_min_all[i]); - for (i = 0; i < na; i++) - if (a_count_all[i]) - fprintf(logfile," %d %g %g\n",i, - a_ave_all[i]/a_count_all[i],a_max_all[i]-a_min_all[i]); + for (i = 1; i < na; i++) { + const auto acnt = a_count_all[i]; + if (acnt) + mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i, + a_ave_all[i]/acnt,a_max_all[i]-a_min_all[i],acnt); } + utils::logmesg(lmp,mesg); } // next timestep for stats diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp index 67b2a7fb0f..c9591e92ac 100644 --- a/src/SHOCK/fix_msst.cpp +++ b/src/SHOCK/fix_msst.cpp @@ -32,6 +32,8 @@ #include "domain.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -142,52 +144,28 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) : // output MSST info if (comm->me == 0) { - if (screen) { - fprintf(screen,"MSST parameters:\n"); - if (direction == 0) fprintf(screen," Shock in x direction\n"); - else if (direction == 1) fprintf(screen," Shock in y direction\n"); - else if (direction == 2) fprintf(screen," Shock in z direction\n"); - fprintf(screen," Cell mass-like parameter qmass " - "(units of mass^2/length^4) = %12.5e\n", qmass); - fprintf(screen," Shock velocity = %12.5e\n", velocity); - fprintf(screen," Artificial viscosity " - "(units of mass/length/time) = %12.5e\n", mu); + std::string mesg = "MSST parameters:\n"; + if (direction == 0) mesg += " Shock in x direction\n"; + else if (direction == 1) mesg += " Shock in y direction\n"; + else if (direction == 2) mesg += " Shock in z direction\n"; + mesg += fmt::format(" Cell mass-like parameter qmass " + "(units of mass^2/length^4) = {:.8g}\n", qmass); + mesg += fmt::format(" Shock velocity = {:.8g}\n", velocity); + mesg += fmt::format(" Artificial viscosity " + "(units of mass/length/time) = {:.8g}\n", mu); - if (p0_set) - fprintf(screen," Initial pressure specified to be %12.5e\n", p0); - else fprintf(screen," Initial pressure calculated on first step\n"); + if (p0_set) + mesg += fmt::format(" Initial pressure specified to be {:.8g}\n", p0); + else mesg += " Initial pressure calculated on first step\n"; - if (v0_set) - fprintf(screen," Initial volume specified to be %12.5e\n", v0); - else fprintf(screen," Initial volume calculated on first step\n"); + if (v0_set) + mesg += fmt::format(" Initial volume specified to be {:.8g}\n", v0); + else mesg += " Initial volume calculated on first step\n"; - if (e0_set) - fprintf(screen," Initial energy specified to be %12.5e\n", e0); - else fprintf(screen," Initial energy calculated on first step\n"); - } - if (logfile) { - fprintf(logfile,"MSST parameters:\n"); - if (direction == 0) fprintf(logfile," Shock in x direction\n"); - else if (direction == 1) fprintf(logfile," Shock in y direction\n"); - else if (direction == 2) fprintf(logfile," Shock in z direction\n"); - fprintf(logfile," Cell mass-like parameter qmass " - "(units of mass^2/length^4) = %12.5e\n", qmass); - fprintf(logfile," Shock velocity = %12.5e\n", velocity); - fprintf(logfile," Artificial viscosity " - "(units of mass/length/time) = %12.5e\n", mu); - - if (p0_set) - fprintf(logfile," Initial pressure specified to be %12.5e\n", p0); - else fprintf(logfile," Initial pressure calculated on first step\n"); - - if (v0_set) - fprintf(logfile," Initial volume specified to be %12.5e\n", v0); - else fprintf(logfile," Initial volume calculated on first step\n"); - - if (e0_set) - fprintf(logfile," Initial energy specified to be %12.5e\n", e0); - else fprintf(logfile," Initial energy calculated on first step\n"); - } + if (e0_set) + mesg += fmt::format(" Initial energy specified to be {:.8g}\n", e0); + else mesg += " Initial energy calculated on first step\n"; + utils::logmesg(lmp,mesg); } // check for periodicity in controlled dimensions @@ -199,51 +177,29 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) : // compute group = all since pressure is always global (group all) // and thus its KE/temperature contribution should use group all - int n = strlen(id) + 10; - id_temp = new char[n]; - strcpy(id_temp,id); - strcat(id_temp,"MSST_temp"); - - char **newarg = new char*[3]; - newarg[0] = id_temp; - newarg[1] = (char *) "all"; - newarg[2] = (char *) "temp"; - modify->add_compute(3,newarg); - delete [] newarg; + std::string fixcmd = std::string(id) + "MSST_temp"; + id_temp = new char[fixcmd.size()+1]; + strcpy(id_temp,fixcmd.c_str()); + modify->add_compute(fixcmd + " all temp"); tflag = 1; // create a new pressure compute // id = fix-ID + "MSST_press", compute group = all // pass id_temp as 4th arg to pressure constructor - n = strlen(id) + 11; - id_press = new char[n]; - strcpy(id_press,id); - strcat(id_press,"MSST_press"); - - newarg = new char*[4]; - newarg[0] = id_press; - newarg[1] = (char *) "all"; - newarg[2] = (char *) "pressure"; - newarg[3] = id_temp; - modify->add_compute(4,newarg); - delete [] newarg; + fixcmd = std::string(id) + "MSST_press"; + id_press = new char[fixcmd.size()+1]; + strcpy(id_press,fixcmd.c_str()); + modify->add_compute(fixcmd + " all pressure " + std::string(id_temp)); pflag = 1; // create a new potential energy compute // id = fix-ID + "MSST_pe", compute group = all - n = strlen(id) + 8; - id_pe = new char[n]; - strcpy(id_pe,id); - strcat(id_pe,"MSST_pe"); - - newarg = new char*[3]; - newarg[0] = id_pe; - newarg[1] = (char*) "all"; - newarg[2] = (char*) "pe"; - modify->add_compute(3,newarg); - delete [] newarg; + fixcmd = std::string(id) + "MSST_pe"; + id_pe = new char[fixcmd.size()+1]; + strcpy(id_pe,fixcmd.c_str()); + modify->add_compute(fixcmd + " all pe"); peflag = 1; // initialize the time derivative of the volume @@ -334,21 +290,21 @@ void FixMSST::init() rfix = NULL; for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"rigid") == 0 || - strcmp(modify->fix[i]->style,"poems") == 0) nrigid++; + if (utils::strmatch(modify->fix[i]->style,"^rigid") || + utils::strmatch(modify->fix[i]->style,"^poems$")) nrigid++; if (nrigid) { rfix = new int[nrigid]; nrigid = 0; for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"rigid") == 0 || - strcmp(modify->fix[i]->style,"poems") == 0) rfix[nrigid++] = i; + if (utils::strmatch(modify->fix[i]->style,"^rigid") || + utils::strmatch(modify->fix[i]->style,"^poems$")) rfix[nrigid++] = i; } // find fix external being used to drive LAMMPS from DFTB+ if (dftb) { for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"external") == 0) + if (utils::strmatch(modify->fix[i]->style,"^external$")) fix_external = (FixExternal *) modify->fix[i]; if (fix_external == NULL) error->all(FLERR,"Fix msst dftb cannot be used w/out fix external"); @@ -371,31 +327,24 @@ void FixMSST::setup(int /*vflag*/) if ( v0_set == 0 ) { v0 = compute_vol(); v0_set = 1; - if (comm->me == 0) { - if ( screen ) fprintf(screen,"Fix MSST v0 = %12.5e\n", v0); - if ( logfile ) fprintf(logfile,"Fix MSST v0 = %12.5e\n", v0); - } + if (comm->me == 0) + utils::logmesg(lmp,fmt::format("Fix MSST v0 = {:.8g}\n", v0)); } if ( p0_set == 0 ) { p0 = p_current[direction]; p0_set = 1; - if ( comm->me == 0 ) { - if ( screen ) fprintf(screen,"Fix MSST p0 = %12.5e\n", p0); - if ( logfile ) fprintf(logfile,"Fix MSST p0 = %12.5e\n", p0); - } + if ( comm->me == 0 ) + utils::logmesg(lmp,fmt::format("Fix MSST p0 = {:.8g}\n", p0)); } if ( e0_set == 0 ) { e0 = compute_etotal(); e0_set = 1; - if ( comm->me == 0 ) { - if ( screen ) fprintf(screen,"Fix MSST e0 = to be %12.5e\n",e0); - if ( logfile ) fprintf(logfile,"Fix MSST e0 = to be %12.5e\n",e0); - } - + if ( comm->me == 0 ) + utils::logmesg(lmp,fmt::format("Fix MSST e0 = {:.8g}\n", e0)); } temperature->compute_vector(); @@ -415,16 +364,11 @@ void FixMSST::setup(int /*vflag*/) omega[direction]=-1*sqrt(fac1); double fac2 = omega[direction]/v0; - if ( comm->me == 0 && tscale != 1.0) { - if ( screen ) - fprintf(screen,"Fix MSST initial strain rate of %12.5e established " - "by reducing temperature by factor of %12.5e\n", - fac2,tscale); - if ( logfile ) - fprintf(logfile,"Fix MSST initial strain rate of %12.5e established " - "by reducing temperature by factor of %12.5e\n", - fac2,tscale); - } + if ( comm->me == 0 && tscale != 1.0) + utils::logmesg(lmp,fmt::format("Fix MSST initial strain rate of " + "{:.8g} established by reducing " + "temperature by factor of {:.8g}\n", + fac2,tscale)); for (int i = 0; i < atom->nlocal; i++) { if (mask[i] & groupbit) { for (int k = 0; k < 3; k++ ) { diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index c9e1006571..7eb216a63d 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -210,32 +210,18 @@ void ComputeSnap::init() "snap:snapall"); array = snapall; - // INCOMPLETE: modify->find_compute() - // was called 223960 times by snappy Ta example - // that is over 600 times per config? - // how is this possible??? - // find compute for reference energy - char *id_pe = (char *) "thermo_pe"; - int ipe = modify->find_compute(id_pe); + int ipe = modify->find_compute("thermo_pe"); if (ipe == -1) error->all(FLERR,"compute thermo_pe does not exist."); c_pe = modify->compute[ipe]; // add compute for reference virial tensor - char *id_virial = (char *) "snap_press"; - char **newarg = new char*[5]; - newarg[0] = id_virial; - newarg[1] = (char *) "all"; - newarg[2] = (char *) "pressure"; - newarg[3] = (char *) "NULL"; - newarg[4] = (char *) "virial"; - modify->add_compute(5,newarg); - delete [] newarg; + modify->add_compute("snap_press all pressure NULL virial"); - int ivirial = modify->find_compute(id_virial); + int ivirial = modify->find_compute("snap_press"); if (ivirial == -1) error->all(FLERR,"compute snap_press does not exist."); c_virial = modify->compute[ivirial]; diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp index bf44e1d5ed..b2737fc4cd 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -328,9 +328,8 @@ void BondOxdnaFene::coeff(int narg, char **arg) void BondOxdnaFene::init_style() { - if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 || - force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 || force->special_coul[3] != 1.0) - error->all(FLERR,"Must use 'special_bonds lj 0 1 1 coul 1 1 1' with bond style oxdna/fene"); + if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0) + error->all(FLERR,"Must use 'special_bonds lj 0 1 1' with bond style oxdna/fene, oxdna2/fene or oxrna2/fene"); } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index f13f911326..4ac491afb1 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -797,6 +797,11 @@ void PairExp6rx::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ispecies = ispecies; diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp index c62a6a432a..1f8b5175b8 100644 --- a/src/USER-INTEL/fix_intel.cpp +++ b/src/USER-INTEL/fix_intel.cpp @@ -66,6 +66,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) _pair_intel_count = 0; _hybrid_nonpair = 0; _print_pkg_info = 1; + _nthreads = comm->nthreads; _precision_mode = PREC_MODE_MIXED; _offload_balance = -1.0; @@ -218,12 +219,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) #endif if (nomp != 0) { omp_set_num_threads(nomp); - comm->nthreads = nomp; - } else { - int nthreads; - #pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthreads) - nthreads = omp_get_num_threads(); - comm->nthreads = nthreads; + _nthreads = comm->nthreads = nomp; } #endif diff --git a/src/USER-INTEL/intel_buffers.cpp b/src/USER-INTEL/intel_buffers.cpp index 436b2f1085..04791dee78 100644 --- a/src/USER-INTEL/intel_buffers.cpp +++ b/src/USER-INTEL/intel_buffers.cpp @@ -35,6 +35,7 @@ IntelBuffers::IntelBuffers(class LAMMPS *lmp_in) : _ncachetag = 0; _cutneighsq = 0; _cutneighghostsq = 0; + _need_tag = 0; #ifdef _LMP_INTEL_OFFLOAD _separate_buffers = 0; _off_f = 0; diff --git a/src/USER-INTEL/pair_eam_alloy_intel.cpp b/src/USER-INTEL/pair_eam_alloy_intel.cpp index 15c6a985ce..31430e4bf7 100644 --- a/src/USER-INTEL/pair_eam_alloy_intel.cpp +++ b/src/USER-INTEL/pair_eam_alloy_intel.cpp @@ -119,7 +119,7 @@ void PairEAMAlloyIntel::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAMAlloy", unit_convert_flag); + PotentialFileReader reader(lmp, filename, "eam/alloy", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/USER-INTEL/pair_eam_fs_intel.cpp b/src/USER-INTEL/pair_eam_fs_intel.cpp index f0306f7426..c5804922f6 100644 --- a/src/USER-INTEL/pair_eam_fs_intel.cpp +++ b/src/USER-INTEL/pair_eam_fs_intel.cpp @@ -119,7 +119,7 @@ void PairEAMFSIntel::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAMFS", unit_convert_flag); + PotentialFileReader reader(lmp, filename, "eam/fs", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/USER-INTEL/pair_sw_intel.cpp b/src/USER-INTEL/pair_sw_intel.cpp index 1955cd2e6d..32afcbf8a9 100644 --- a/src/USER-INTEL/pair_sw_intel.cpp +++ b/src/USER-INTEL/pair_sw_intel.cpp @@ -1286,11 +1286,11 @@ void PairSWIntel::ForceConst::set_ntypes(const int ntypes, } #endif - _memory->destroy(op2); - _memory->destroy(op2f); - _memory->destroy(op2f2); - _memory->destroy(op2e); - _memory->destroy(op3); + memory->destroy(p2); + memory->destroy(p2f); + memory->destroy(p2f2); + memory->destroy(p2e); + memory->destroy(p3); } if (ntypes > 0) { _cop = cop; diff --git a/src/USER-INTEL/pair_sw_intel.h b/src/USER-INTEL/pair_sw_intel.h index 36e39e3e85..5f7a511c9f 100644 --- a/src/USER-INTEL/pair_sw_intel.h +++ b/src/USER-INTEL/pair_sw_intel.h @@ -87,7 +87,7 @@ class PairSWIntel : public PairSW { fc_packed2 **p2e; fc_packed3 ***p3; - ForceConst() : _ntypes(0) {} + ForceConst() : p2(0), p2f(0), p2f2(0), p2e(0), p3(0), _ntypes(0) {} ~ForceConst() { set_ntypes(0, NULL, _cop); } void set_ntypes(const int ntypes, Memory *memory, const int cop); diff --git a/src/USER-MISC/compute_gyration_shape_chunk.cpp b/src/USER-MISC/compute_gyration_shape_chunk.cpp index b493455ebf..116d851024 100644 --- a/src/USER-MISC/compute_gyration_shape_chunk.cpp +++ b/src/USER-MISC/compute_gyration_shape_chunk.cpp @@ -178,6 +178,7 @@ void ComputeGyrationShapeChunk::allocate() former_nchunks = current_nchunks; memory->create(shape_parameters,current_nchunks,6,"gyration/shape/chunk:shape_parameters"); array = shape_parameters; + size_array_rows = current_nchunks; } /* ---------------------------------------------------------------------- diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp index 49e9cc02a6..9051414d07 100644 --- a/src/USER-MISC/fix_ttm_mod.cpp +++ b/src/USER-MISC/fix_ttm_mod.cpp @@ -33,6 +33,7 @@ #include "citeme.h" #include "math_const.h" #include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -763,7 +764,7 @@ void FixTTMMod::end_of_step() MPI_Allreduce(&t_surface_l,&surface_l, 1,MPI_INT,MPI_MIN,world); if (me == 0) { - fprintf(fp,BIGINT_FORMAT,update->ntimestep); + fmt::print(fp,"{}",update->ntimestep); double T_a; for (int ixnode = 0; ixnode < nxnodes; ixnode++) for (int iynode = 0; iynode < nynodes; iynode++) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index e6b0e5acc6..2e9221537a 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -302,6 +302,11 @@ void PairDRIP::read_file(char *filename) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp index d873a04c39..cfb64bb31e 100644 --- a/src/USER-MISC/pair_edip.cpp +++ b/src/USER-MISC/pair_edip.cpp @@ -957,6 +957,11 @@ void PairEDIP::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/USER-MISC/pair_edip_multi.cpp b/src/USER-MISC/pair_edip_multi.cpp index cfda5c1a7c..7fe620223b 100644 --- a/src/USER-MISC/pair_edip_multi.cpp +++ b/src/USER-MISC/pair_edip_multi.cpp @@ -723,6 +723,11 @@ void PairEDIPMulti::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp index 2036df7add..65f792b493 100644 --- a/src/USER-MISC/pair_extep.cpp +++ b/src/USER-MISC/pair_extep.cpp @@ -671,6 +671,11 @@ void PairExTeP::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp index 32689307c0..b2f659e0f4 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp +++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp @@ -335,6 +335,11 @@ void PairILPGrapheneHBN::read_file(char *filename) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index f5f2a6ca01..8590e7097e 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -336,6 +336,11 @@ void PairKolmogorovCrespiFull::read_file(char *filename) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp index 07f0a766e4..4315439624 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp @@ -394,6 +394,11 @@ void PairKolmogorovCrespiZ::read_file(char *filename) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/USER-MISC/pair_lebedeva_z.cpp b/src/USER-MISC/pair_lebedeva_z.cpp index f6464153e5..53ee82274e 100644 --- a/src/USER-MISC/pair_lebedeva_z.cpp +++ b/src/USER-MISC/pair_lebedeva_z.cpp @@ -390,6 +390,11 @@ void PairLebedevaZ::read_file(char *filename) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; params[nparams].jelement = jelement; diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index 590a32c2c6..4df172a001 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -850,7 +850,7 @@ void PairTersoffTable::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "TersoffTable", unit_convert_flag); + PotentialFileReader reader(lmp, file, "tersoff/table", unit_convert_flag); char *line; // transparently convert units for supported conversions @@ -890,6 +890,11 @@ void PairTersoffTable::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } // some parameters are not used since only Tersoff_2 is implemented diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp index 16db4857d6..8ff954e83f 100644 --- a/src/USER-OMP/msm_cg_omp.cpp +++ b/src/USER-OMP/msm_cg_omp.cpp @@ -32,10 +32,8 @@ #include "memory.h" #include "thr_omp.h" #include "timer.h" - -#if defined(_OPENMP) -#include -#endif +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -148,20 +146,12 @@ void MSMCGOMP::compute(int eflag, int vflag) charged_frac = static_cast(charged_all) * 100.0 / static_cast(atom->natoms); - if (me == 0) { - if (screen) - fprintf(screen, - " MSM/cg optimization cutoff: %g\n" - " Total charged atoms: %.1f%%\n" - " Min/max charged atoms/proc: %.1f%% %.1f%%\n", - smallq,charged_frac,charged_fmin,charged_fmax); - if (logfile) - fprintf(logfile, - " MSM/cg optimization cutoff: %g\n" - " Total charged atoms: %.1f%%\n" - " Min/max charged atoms/proc: %.1f%% %.1f%%\n", - smallq,charged_frac,charged_fmin,charged_fmax); - } + if (me == 0) + utils::logmesg(MSM::lmp,fmt::format(" MSM/cg optimization cutoff: {:.8g}\n" + " Total charged atoms: {:.1f}%\n" + " Min/max charged atoms/proc: {:.1f}%" + " {:.1f}%\n",smallq, + charged_frac,charged_fmin,charged_fmax)); } // only need to rebuild this list after a neighbor list update diff --git a/src/USER-OMP/pair_eam_alloy_omp.cpp b/src/USER-OMP/pair_eam_alloy_omp.cpp index 552bab14cd..3e0e423f3d 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.cpp +++ b/src/USER-OMP/pair_eam_alloy_omp.cpp @@ -120,7 +120,7 @@ void PairEAMAlloyOMP::read_file(char *filename) // read potential file if(comm->me == 0) { PotentialFileReader reader(PairEAM::lmp, filename, - "EAMAlloy", unit_convert_flag); + "eam/alloy", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/USER-OMP/pair_eam_fs_omp.cpp b/src/USER-OMP/pair_eam_fs_omp.cpp index 5e9c76fa86..76e9840a5c 100644 --- a/src/USER-OMP/pair_eam_fs_omp.cpp +++ b/src/USER-OMP/pair_eam_fs_omp.cpp @@ -120,7 +120,7 @@ void PairEAMFSOMP::read_file(char *filename) // read potential file if(comm->me == 0) { PotentialFileReader reader(PairEAM::lmp, filename, - "EAMFS", unit_convert_flag); + "eam/fs", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/USER-OMP/pair_nm_cut_omp.cpp b/src/USER-OMP/pair_nm_cut_omp.cpp index ef68071b68..a937668fdd 100644 --- a/src/USER-OMP/pair_nm_cut_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_omp.cpp @@ -147,6 +147,7 @@ void PairNMCutOMP::eval(int iifrom, int iito, ThrData * const thr) evdwl = e0nmi[jtype] * (mmi[jtype]*r0ni[jtype]*rninv - nni[jtype]*r0mi[jtype]*rminv) - offseti[jtype]; + evdwl *= factor_lj; } if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR, diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.cpp b/src/USER-OMP/pair_tersoff_zbl_omp.cpp index fa6e84c71b..005cd427a9 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.cpp +++ b/src/USER-OMP/pair_tersoff_zbl_omp.cpp @@ -92,7 +92,7 @@ void PairTersoffZBLOMP::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(PairTersoff::lmp, file, "TersoffZBLOMP", + PotentialFileReader reader(PairTersoff::lmp, file, "tersoff/zbl", unit_convert_flag); char * line; @@ -131,6 +131,10 @@ void PairTersoffZBLOMP::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); } params[nparams].ielement = ielement; diff --git a/src/USER-QTB/fix_qtb.cpp b/src/USER-QTB/fix_qtb.cpp index 646cf06ce2..a29dbc70a1 100644 --- a/src/USER-QTB/fix_qtb.cpp +++ b/src/USER-QTB/fix_qtb.cpp @@ -70,7 +70,8 @@ FixQTB::FixQTB(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"damp") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command"); t_period = force->numeric(FLERR,arg[iarg+1]); - if (t_period <= 0.0) error->all(FLERR,"Fix qtb damp must be > 0.0"); fric_coef = 1/t_period; + if (t_period <= 0.0) error->all(FLERR,"Fix qtb damp must be > 0.0"); + fric_coef = 1/t_period; iarg += 2; } else if (strcmp(arg[iarg],"seed") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command"); diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index e3b9903cbf..b9cff75d65 100644 --- a/src/USER-REAXC/fix_qeq_reax.cpp +++ b/src/USER-REAXC/fix_qeq_reax.cpp @@ -463,19 +463,26 @@ void FixQEqReax::min_setup_pre_force(int vflag) void FixQEqReax::init_storage() { int NN; + int *ilist; - if (reaxc) + if (reaxc) { NN = reaxc->list->inum + reaxc->list->gnum; - else + ilist = reaxc->list->ilist; + } else { NN = list->inum + list->gnum; + ilist = list->ilist; + } - for (int i = 0; i < NN; i++) { - Hdia_inv[i] = 1. / eta[atom->type[i]]; - b_s[i] = -chi[atom->type[i]]; - b_t[i] = -1.0; - b_prc[i] = 0; - b_prm[i] = 0; - s[i] = t[i] = 0; + for (int ii = 0; ii < NN; ii++) { + int i = ilist[ii]; + if (atom->mask[i] & groupbit) { + Hdia_inv[i] = 1. / eta[atom->type[i]]; + b_s[i] = -chi[atom->type[i]]; + b_t[i] = -1.0; + b_prc[i] = 0; + b_prm[i] = 0; + s[i] = t[i] = 0; + } } } diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index 4cd8046b7c..c89ac5ba77 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -468,9 +468,11 @@ void PairReaxC::setup( ) write_reax_atoms(); int num_nbrs = estimate_reax_lists(); + if (num_nbrs < 0) + error->all(FLERR,"Too many neighbors for pair style reax/c"); if(!Make_List(system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR, lists+FAR_NBRS)) - error->one(FLERR,"Pair reax/c problem in far neighbor list"); + error->all(FLERR,"Pair reax/c problem in far neighbor list"); (lists+FAR_NBRS)->error_ptr=error; write_reax_lists(); diff --git a/src/USER-REAXC/reaxc_list.cpp b/src/USER-REAXC/reaxc_list.cpp index 53bd05bc8d..0880d96311 100644 --- a/src/USER-REAXC/reaxc_list.cpp +++ b/src/USER-REAXC/reaxc_list.cpp @@ -48,44 +48,44 @@ int Make_List(int n, int num_intrs, int type, reax_list *l ) switch(l->type) { case TYP_VOID: if (l->select.v) sfree(l->error_ptr, l->select.v, "list:v"); - l->select.v = (void*) smalloc(l->error_ptr, l->num_intrs * sizeof(void*), "list:v"); + l->select.v = (void*) smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(void*), "list:v"); break; case TYP_THREE_BODY: if (l->select.three_body_list) sfree(l->error_ptr, l->select.three_body_list,"list:three_bodies"); l->select.three_body_list = (three_body_interaction_data*) - smalloc(l->error_ptr, l->num_intrs * sizeof(three_body_interaction_data), + smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(three_body_interaction_data), "list:three_bodies"); break; case TYP_BOND: if (l->select.bond_list) sfree(l->error_ptr, l->select.bond_list,"list:bonds"); l->select.bond_list = (bond_data*) - smalloc(l->error_ptr, l->num_intrs * sizeof(bond_data), "list:bonds"); + smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(bond_data), "list:bonds"); break; case TYP_DBO: if (l->select.dbo_list) sfree(l->error_ptr, l->select.dbo_list,"list:dbonds"); l->select.dbo_list = (dbond_data*) - smalloc(l->error_ptr, l->num_intrs * sizeof(dbond_data), "list:dbonds"); + smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(dbond_data), "list:dbonds"); break; case TYP_DDELTA: if (l->select.dDelta_list) sfree(l->error_ptr, l->select.dDelta_list,"list:dDeltas"); l->select.dDelta_list = (dDelta_data*) - smalloc(l->error_ptr, l->num_intrs * sizeof(dDelta_data), "list:dDeltas"); + smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(dDelta_data), "list:dDeltas"); break; case TYP_FAR_NEIGHBOR: if (l->select.far_nbr_list) sfree(l->error_ptr, l->select.far_nbr_list,"list:far_nbrs"); l->select.far_nbr_list = (far_neighbor_data*) - smalloc(l->error_ptr, l->num_intrs * sizeof(far_neighbor_data), "list:far_nbrs"); + smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(far_neighbor_data), "list:far_nbrs"); break; case TYP_HBOND: if (l->select.hbond_list) sfree(l->error_ptr, l->select.hbond_list,"list:hbonds"); l->select.hbond_list = (hbond_data*) - smalloc(l->error_ptr, l->num_intrs * sizeof(hbond_data), "list:hbonds"); + smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(hbond_data), "list:hbonds"); break; default: diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/USER-REAXC/reaxc_tool_box.cpp index 811c2ed0ee..07a45b9467 100644 --- a/src/USER-REAXC/reaxc_tool_box.cpp +++ b/src/USER-REAXC/reaxc_tool_box.cpp @@ -81,14 +81,17 @@ void *smalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, const char *name ) if (n <= 0) { snprintf(errmsg, 256, "Trying to allocate %ld bytes for array %s. " "returning NULL.", n, name); - error_ptr->one(FLERR,errmsg); + if (error_ptr) error_ptr->one(FLERR,errmsg); + else fputs(errmsg,stderr); + return NULL; } ptr = malloc( n ); if (ptr == NULL) { snprintf(errmsg, 256, "Failed to allocate %ld bytes for array %s", n, name); - error_ptr->one(FLERR,errmsg); + if (error_ptr) error_ptr->one(FLERR,errmsg); + else fputs(errmsg,stderr); } return ptr; @@ -104,14 +107,16 @@ void *scalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const c if (n <= 0) { snprintf(errmsg, 256, "Trying to allocate %ld elements for array %s. " "returning NULL.\n", n, name ); - error_ptr->one(FLERR,errmsg); + if (error_ptr) error_ptr->one(FLERR,errmsg); + else fputs(errmsg,stderr); return NULL; } if (size <= 0) { snprintf(errmsg, 256, "Elements size for array %s is %ld. " "returning NULL", name, size ); - error_ptr->one(FLERR,errmsg); + if (error_ptr) error_ptr->one(FLERR,errmsg); + else fputs(errmsg,stderr); return NULL; } @@ -119,7 +124,8 @@ void *scalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const c if (ptr == NULL) { char errmsg[256]; snprintf(errmsg, 256, "Failed to allocate %ld bytes for array %s", n*size, name); - error_ptr->one(FLERR,errmsg); + if (error_ptr) error_ptr->one(FLERR,errmsg); + else fputs(errmsg,stderr); } return ptr; @@ -132,7 +138,8 @@ void sfree( LAMMPS_NS::Error* error_ptr, void *ptr, const char *name ) if (ptr == NULL) { char errmsg[256]; snprintf(errmsg, 256, "Trying to free the already NULL pointer %s", name ); - error_ptr->one(FLERR,errmsg); + if (error_ptr) error_ptr->one(FLERR,errmsg); + else fputs(errmsg,stderr); return; } diff --git a/src/angle_deprecated.cpp b/src/angle_deprecated.cpp index 968445f3f1..fb3f90ec28 100644 --- a/src/angle_deprecated.cpp +++ b/src/angle_deprecated.cpp @@ -44,8 +44,7 @@ void AngleDeprecated::settings(int, char **) utils::logmesg(lmp,"\nAngle style 'DEPRECATED' is a dummy style\n\n"); return; } - - lmp->error->all(FLERR,"This angle style is no longer available"); + error->all(FLERR,"This angle style is no longer available"); } diff --git a/src/atom.cpp b/src/atom.cpp index 2a5d3c494e..89fc21976b 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -653,7 +653,7 @@ AtomVec *Atom::new_avec(const std::string &style, int trysuffix, int &sflag) sflag = 1; std::string estyle = style + "/" + lmp->suffix; if (avec_map->find(estyle) != avec_map->end()) { - AtomVecCreator avec_creator = (*avec_map)[estyle]; + AtomVecCreator &avec_creator = (*avec_map)[estyle]; return avec_creator(lmp); } } @@ -662,7 +662,7 @@ AtomVec *Atom::new_avec(const std::string &style, int trysuffix, int &sflag) sflag = 2; std::string estyle = style + "/" + lmp->suffix2; if (avec_map->find(estyle) != avec_map->end()) { - AtomVecCreator avec_creator = (*avec_map)[estyle]; + AtomVecCreator &avec_creator = (*avec_map)[estyle]; return avec_creator(lmp); } } @@ -670,7 +670,7 @@ AtomVec *Atom::new_avec(const std::string &style, int trysuffix, int &sflag) sflag = 0; if (avec_map->find(style) != avec_map->end()) { - AtomVecCreator avec_creator = (*avec_map)[style]; + AtomVecCreator &avec_creator = (*avec_map)[style]; return avec_creator(lmp); } diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index fd8ab545a4..d3c336769b 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -1884,17 +1884,17 @@ void AtomVec::write_data(FILE *fp, int n, double **buf) cols = mdata_atom.cols[nn]; if (datatype == Atom::DOUBLE) { if (cols == 0) { - fprintf(fp," %-1.16e",buf[i][j++]); + fmt::print(fp," {}",buf[i][j++]); } else { for (m = 0; m < cols; m++) - fprintf(fp," %-1.16e",buf[i][j++]); + fmt::print(fp," {}",buf[i][j++]); } } else if (datatype == Atom::INT) { if (cols == 0) { - fprintf(fp," %d",(int) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(int) ubuf(buf[i][j++]).i); } else { for (m = 0; m < cols; m++) - fprintf(fp," %d",(int) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(int) ubuf(buf[i][j++]).i); } } else if (datatype == Atom::BIGINT) { if (cols == 0) { @@ -1906,7 +1906,7 @@ void AtomVec::write_data(FILE *fp, int n, double **buf) } } - fprintf(fp," %d %d %d\n", + fmt::print(fp," {} {} {}\n", (int) ubuf(buf[i][j]).i, (int) ubuf(buf[i][j+1]).i, (int) ubuf(buf[i][j+2]).i); @@ -2032,17 +2032,17 @@ void AtomVec::write_vel(FILE *fp, int n, double **buf) cols = mdata_vel.cols[nn]; if (datatype == Atom::DOUBLE) { if (cols == 0) { - fprintf(fp," %-1.16e",buf[i][j++]); + fmt::print(fp," {}",buf[i][j++]); } else { for (m = 0; m < cols; m++) - fprintf(fp," %-1.16e",buf[i][j++]); + fmt::print(fp," {}",buf[i][j++]); } } else if (datatype == Atom::INT) { if (cols == 0) { - fprintf(fp," %d",(int) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(int) ubuf(buf[i][j++]).i); } else { for (m = 0; m < cols; m++) - fprintf(fp," %d",(int) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(int) ubuf(buf[i][j++]).i); } } else if (datatype == Atom::BIGINT) { if (cols == 0) { @@ -2053,7 +2053,7 @@ void AtomVec::write_vel(FILE *fp, int n, double **buf) } } } - fprintf(fp,"\n"); + fputs("\n",fp); } } diff --git a/src/bond_deprecated.cpp b/src/bond_deprecated.cpp index 7bd65b795d..0d91f73ea7 100644 --- a/src/bond_deprecated.cpp +++ b/src/bond_deprecated.cpp @@ -44,8 +44,7 @@ void BondDeprecated::settings(int, char **) utils::logmesg(lmp,"\nBond style 'DEPRECATED' is a dummy style\n\n"); return; } - - lmp->error->all(FLERR,"This bond style is no longer available"); + error->all(FLERR,"This bond style is no longer available"); } diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp index f7e2db69b9..c8e4269b56 100644 --- a/src/compute_chunk_atom.cpp +++ b/src/compute_chunk_atom.cpp @@ -64,6 +64,8 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) : if (narg < 4) error->all(FLERR,"Illegal compute chunk/atom command"); peratom_flag = 1; + scalar_flag = 1; + extscalar = 0; size_peratom_cols = 0; create_attribute = 1; @@ -639,6 +641,20 @@ void ComputeChunkAtom::compute_peratom() for (int i = 0; i < nlocal; i++) chunk[i] = ichunk[i]; } + +/* ---------------------------------------------------------------------- + to return the number of chunks, we first need to make certain + that compute_peratom() has been called. +------------------------------------------------------------------------- */ +double ComputeChunkAtom::compute_scalar() +{ + if (invoked_peratom != update->ntimestep) + compute_peratom(); + invoked_scalar = update->ntimestep; + + return (scalar = nchunk); +} + /* ---------------------------------------------------------------------- set lock, so that nchunk will not change from startstep to stopstep called by fix for duration of time it requires lock diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h index 5f7e165f98..98a3ea9a2b 100644 --- a/src/compute_chunk_atom.h +++ b/src/compute_chunk_atom.h @@ -39,6 +39,7 @@ class ComputeChunkAtom : public Compute { void init(); void setup(); void compute_peratom(); + double compute_scalar(); void set_arrays(int); double memory_usage(); diff --git a/src/compute_deprecated.cpp b/src/compute_deprecated.cpp index 356e6b372a..2419e5bc8b 100644 --- a/src/compute_deprecated.cpp +++ b/src/compute_deprecated.cpp @@ -31,6 +31,5 @@ ComputeDeprecated::ComputeDeprecated(LAMMPS *lmp, int narg, char **arg) : utils::logmesg(lmp,"\nCompute style 'DEPRECATED' is a dummy style\n\n"); return; } - - lmp->error->all(FLERR,"This compute style is no longer available"); + error->all(FLERR,"This compute style is no longer available"); } diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp index f9b68dd217..664e2fa9ec 100644 --- a/src/compute_fragment_atom.cpp +++ b/src/compute_fragment_atom.cpp @@ -23,37 +23,56 @@ #include "update.h" #include "modify.h" #include "force.h" +#include "group.h" #include "comm.h" #include "memory.h" #include "error.h" -#include "group.h" - using namespace LAMMPS_NS; +#define BIG 1.0e20 + /* ---------------------------------------------------------------------- */ ComputeFragmentAtom::ComputeFragmentAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), fragmentID(NULL) { - if (narg != 3) error->all(FLERR,"Illegal compute fragment/atom command"); - if (atom->avec->bonds_allow == 0) error->all(FLERR,"Compute fragment/atom used when bonds are not allowed"); peratom_flag = 1; size_peratom_cols = 0; comm_forward = 1; - comm_reverse = 1; + + // process optional args + + singleflag = 0; + + int iarg = 3; + while (iarg < narg) { + if (strcmp(arg[iarg],"single") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal compute fragment/atom command"); + if (strcmp(arg[iarg+1],"yes") == 0) singleflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) singleflag = 0; + else error->all(FLERR,"Illegal compute fragment/atom command"); + iarg += 2; + } else error->all(FLERR,"Illegal compute fragment/atom command"); + } nmax = 0; + stack = NULL; + clist = NULL; + markflag = NULL; } /* ---------------------------------------------------------------------- */ ComputeFragmentAtom::~ComputeFragmentAtom() { + memory->destroy(stack); + memory->destroy(clist); + memory->destroy(markflag); memory->destroy(fragmentID); } @@ -63,8 +82,8 @@ void ComputeFragmentAtom::init() { if (atom->tag_enable == 0) error->all(FLERR,"Cannot use compute fragment/atom unless atoms have IDs"); - if (force->bond == NULL) - error->all(FLERR,"Compute fragment/atom requires a bond style to be defined"); + if (!atom->molecular) + error->all(FLERR,"Compute fragment/atom requires a molecular system"); int count = 0; for (int i = 0; i < modify->ncompute; i++) @@ -77,15 +96,24 @@ void ComputeFragmentAtom::init() void ComputeFragmentAtom::compute_peratom() { - int i,j,k; + int i,j,k,m,n; + int nstack,ncluster,done,alldone; + double newID,cID; + tagint *list; invoked_peratom = update->ntimestep; - // grow fragmentID array if necessary + // grow work and fragmentID vectors if necessary if (atom->nmax > nmax) { + memory->destroy(stack); + memory->destroy(clist); + memory->destroy(markflag); memory->destroy(fragmentID); nmax = atom->nmax; + memory->create(stack,nmax,"fragment/atom:stack"); + memory->create(clist,nmax,"fragment/atom:clist"); + memory->create(markflag,nmax,"fragment/atom:markflag"); memory->create(fragmentID,nmax,"fragment/atom:fragmentID"); vector_atom = fragmentID; } @@ -97,63 +125,111 @@ void ComputeFragmentAtom::compute_peratom() comm->forward_comm_compute(this); } - // each atom starts in its own fragment, + // owned + ghost atoms start with fragmentID = atomID + // atoms not in group have fragmentID = 0 - int nlocal = atom->nlocal; tagint *tag = atom->tag; int *mask = atom->mask; - int *num_bond = atom->num_bond; - int **bond_type = atom->bond_type; - tagint **bond_atom = atom->bond_atom; + tagint **special = atom->special; + int **nspecial = atom->nspecial; + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; - for (i = 0; i < nlocal + atom->nghost; i++) + for (i = 0; i < nall; i++) { if (mask[i] & groupbit) fragmentID[i] = tag[i]; else fragmentID[i] = 0; + } - // loop until no more changes on any proc: + // loop until no ghost atom fragment ID is changed // acquire fragmentIDs of ghost atoms - // loop over my atoms, and check atoms bound to it - // if both atoms are in fragment, assign lowest fragmentID to both - // iterate until no changes in my atoms - // then check if any proc made changes + // loop over clusters of atoms, which include ghost atoms + // set fragmentIDs for each cluster to min framentID in the clusters + // if singleflag = 0 atoms without bonds are assigned fragmentID = 0 + // iterate until no changes to ghost atom fragmentIDs commflag = 1; - int change,done,anychange; + int iteration = 0; while (1) { + iteration++; + comm->forward_comm_compute(this); + done = 1; - // reverse communication when bonds are not stored on every processor + // set markflag = 0 for all owned atoms, for new iteration - if (force->newton_bond) - comm->reverse_comm_compute(this); + for (i = 0; i < nlocal; i++) markflag[i] = 0; - change = 0; - while (1) { - done = 1; - for (i = 0; i < nlocal; i++) { - if (!(mask[i] & groupbit)) continue; + // loop over all owned atoms + // each unmarked atom starts a cluster search + + for (i = 0; i < nlocal; i++) { + + // skip atom I if not in group or already marked + // if singleflag = 0 and atom has no bond partners, fragID = 0 and done + + if (!(mask[i] & groupbit)) continue; + if (markflag[i]) continue; + if (!singleflag && (nspecial[i][0] == 0)) { + fragmentID[i] = 0.0; + continue; + } + + // find one cluster of bond-connected atoms + // ncluster = # of owned and ghost atoms in cluster + // clist = vector of local indices of the ncluster atoms + // stack is used to walk the bond topology + + ncluster = nstack = 0; + stack[nstack++] = i; + + while (nstack) { + j = stack[--nstack]; + clist[ncluster++] = j; + markflag[j] = 1; + + n = nspecial[j][0]; + list = special[j]; + for (m = 0; m < n; m++) { + k = atom->map(list[m]); + + // skip bond neighbor K if not in group or already marked - for (j = 0; j < num_bond[i]; j++) { - if (bond_type[i][j] == 0) continue; - k = atom->map(bond_atom[i][j]); if (k < 0) continue; if (!(mask[k] & groupbit)) continue; - if (fragmentID[i] == fragmentID[k]) continue; + if (k < nlocal && markflag[k]) continue; - fragmentID[i] = fragmentID[k] = MIN(fragmentID[i],fragmentID[k]); - done = 0; + // owned bond neighbors are added to stack for further walking + // ghost bond neighbors are added directly w/out use of stack + + if (k < nlocal) stack[nstack++] = k; + else clist[ncluster++] = k; } } - if (!done) change = 1; - if (done) break; + + // newID = minimum fragment ID in cluster list, including ghost atoms + + newID = BIG; + for (m = 0; m < ncluster; m++) { + cID = fragmentID[clist[m]]; + newID = MIN(newID,cID); + } + + // set fragmentID = newID for all atoms in cluster, including ghost atoms + // not done with iterations if change the fragmentID of a ghost atom + + for (m = 0; m < ncluster; m++) { + j = clist[m]; + if (j >= nlocal && fragmentID[j] != newID) done = 0; + fragmentID[j] = newID; + } } // stop if all procs are done - MPI_Allreduce(&change,&anychange,1,MPI_INT,MPI_MAX,world); - if (!anychange) break; + MPI_Allreduce(&done,&alldone,1,MPI_INT,MPI_MIN,world); + if (alldone) break; } } @@ -203,43 +279,13 @@ void ComputeFragmentAtom::unpack_forward_comm(int n, int first, double *buf) } } -/* ---------------------------------------------------------------------- */ - -int ComputeFragmentAtom::pack_reverse_comm(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - buf[m++] = fragmentID[i]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void ComputeFragmentAtom::unpack_reverse_comm(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - double x = buf[m++]; - - // only overwrite local IDs with values lower than current ones - - fragmentID[j] = MIN(x,fragmentID[j]); - } -} - /* ---------------------------------------------------------------------- - memory usage of local atom-based array + memory usage of local atom-based arrays ------------------------------------------------------------------------- */ double ComputeFragmentAtom::memory_usage() { double bytes = nmax * sizeof(double); + bytes += 3*nmax * sizeof(int); return bytes; } diff --git a/src/compute_fragment_atom.h b/src/compute_fragment_atom.h index 6031d43841..e5cc2a5b6f 100644 --- a/src/compute_fragment_atom.h +++ b/src/compute_fragment_atom.h @@ -32,12 +32,11 @@ class ComputeFragmentAtom : public Compute { void compute_peratom(); int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); - int pack_reverse_comm(int, int, double *); - void unpack_reverse_comm(int, int *, double *); double memory_usage(); private: - int nmax,commflag; + int nmax,commflag,singleflag; + int *stack,*clist,*markflag; double *fragmentID; }; diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp index c27db67da2..9c637edc1e 100644 --- a/src/compute_property_atom.cpp +++ b/src/compute_property_atom.cpp @@ -1274,7 +1274,7 @@ void ComputePropertyAtom::pack_shapex(int n) for (int i = 0; i < nlocal; i++) { if ((mask[i] & groupbit) && ellipsoid[i] >= 0) - buf[n] = bonus[ellipsoid[i]].shape[0]; + buf[n] = 2.0*bonus[ellipsoid[i]].shape[0]; else buf[n] = 0.0; n += nvalues; } @@ -1291,7 +1291,7 @@ void ComputePropertyAtom::pack_shapey(int n) for (int i = 0; i < nlocal; i++) { if ((mask[i] & groupbit) && ellipsoid[i] >= 0) - buf[n] = bonus[ellipsoid[i]].shape[1]; + buf[n] = 2.0*bonus[ellipsoid[i]].shape[1]; else buf[n] = 0.0; n += nvalues; } @@ -1308,7 +1308,7 @@ void ComputePropertyAtom::pack_shapez(int n) for (int i = 0; i < nlocal; i++) { if ((mask[i] & groupbit) && ellipsoid[i] >= 0) - buf[n] = bonus[ellipsoid[i]].shape[2]; + buf[n] = 2.0*bonus[ellipsoid[i]].shape[2]; else buf[n] = 0.0; n += nvalues; } diff --git a/src/deprecated.cpp b/src/deprecated.cpp index 86af54fbfd..dc0ab400d4 100644 --- a/src/deprecated.cpp +++ b/src/deprecated.cpp @@ -16,29 +16,27 @@ ------------------------------------------------------------------------- */ #include "deprecated.h" -#include +#include #include "comm.h" #include "error.h" #include "input.h" +#include "utils.h" using namespace LAMMPS_NS; -static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) -{ - if (lmp->comm->me == 0) { - if (lmp->screen) fputs(msg,lmp->screen); - if (lmp->logfile) fputs(msg,lmp->logfile); - } - if (abend) - lmp->error->all(FLERR,"This command is no longer available"); -} - /* ---------------------------------------------------------------------- */ void Deprecated::command(int /* narg */, char ** /* arg */) { - if (strcmp(input->command,"DEPRECATED") == 0) { - writemsg(lmp,"\nCommand 'DEPRECATED' is a dummy command\n\n",0); + const std::string cmd = input->command; + if (cmd == "DEPRECATED") { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nCommand 'DEPRECATED' is a dummy command\n\n"); + return; + } else if (cmd == "reset_ids") { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\n'reset_ids' has been renamed to 'reset_atom_ids'\n\n"); } + error->all(FLERR,"This command is no longer available"); } diff --git a/src/deprecated.h b/src/deprecated.h index 97a77591c5..4a7fbc44cf 100644 --- a/src/deprecated.h +++ b/src/deprecated.h @@ -14,6 +14,7 @@ #ifdef COMMAND_CLASS CommandStyle(DEPRECATED,Deprecated) +CommandStyle(reset_ids,Deprecated) #else diff --git a/src/dihedral_deprecated.cpp b/src/dihedral_deprecated.cpp index a44dcae9d9..1709f7d3d7 100644 --- a/src/dihedral_deprecated.cpp +++ b/src/dihedral_deprecated.cpp @@ -45,6 +45,5 @@ void DihedralDeprecated::settings(int, char **) utils::logmesg(lmp,"\nDihedral style 'DEPRECATED' is a dummy style\n\n"); return; } - - lmp->error->all(FLERR,"This dihedral style is no longer available"); + error->all(FLERR,"This dihedral style is no longer available"); } diff --git a/src/domain.cpp b/src/domain.cpp index ad1e5896b8..81de88d1ee 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -1764,7 +1764,7 @@ void Domain::add_region(int narg, char **arg) if (lmp->suffix) { std::string estyle = std::string(arg[1]) + "/" + lmp->suffix; if (region_map->find(estyle) != region_map->end()) { - RegionCreator region_creator = (*region_map)[estyle]; + RegionCreator ®ion_creator = (*region_map)[estyle]; regions[nregion] = region_creator(lmp, narg, arg); regions[nregion]->init(); nregion++; @@ -1775,7 +1775,7 @@ void Domain::add_region(int narg, char **arg) if (lmp->suffix2) { std::string estyle = std::string(arg[1]) + "/" + lmp->suffix2; if (region_map->find(estyle) != region_map->end()) { - RegionCreator region_creator = (*region_map)[estyle]; + RegionCreator ®ion_creator = (*region_map)[estyle]; regions[nregion] = region_creator(lmp, narg, arg); regions[nregion]->init(); nregion++; @@ -1785,7 +1785,7 @@ void Domain::add_region(int narg, char **arg) } if (region_map->find(arg[1]) != region_map->end()) { - RegionCreator region_creator = (*region_map)[arg[1]]; + RegionCreator ®ion_creator = (*region_map)[arg[1]]; regions[nregion] = region_creator(lmp, narg, arg); } else error->all(FLERR,utils::check_packages_for_style("region",arg[1],lmp)); @@ -1939,13 +1939,13 @@ void Domain::print_box(const std::string &prefix) if (comm->me == 0) { std::string mesg = prefix; if (triclinic == 0) { - mesg += fmt::format("orthogonal box = ({:.8g} {:.8g} {:.8g}) to " - "({:.8g} {:.8g} {:.8g})\n",boxlo[0],boxlo[1], + mesg += fmt::format("orthogonal box = ({:.8} {:.8} {:.8}) to " + "({:.8} {:.8} {:.8})\n",boxlo[0],boxlo[1], boxlo[2],boxhi[0],boxhi[1],boxhi[2]); } else { - mesg += fmt::format("triclinic box = ({:.8g} {:.8g} {:.8g}) to " - "({:.8g} {:.8g} {:.8g}) with tilt " - "({:.8g} {:.8g} {:.8g})\n",boxlo[0],boxlo[1], + mesg += fmt::format("triclinic box = ({:.8} {:.8} {:.8}) to " + "({:.8} {:.8} {:.8}) with tilt " + "({:.8} {:.8} {:.8})\n",boxlo[0],boxlo[1], boxlo[2],boxhi[0],boxhi[1],boxhi[2],xy,xz,yz); } utils::logmesg(lmp,mesg); diff --git a/src/dump_deprecated.cpp b/src/dump_deprecated.cpp index 3dae66248d..822bed7832 100644 --- a/src/dump_deprecated.cpp +++ b/src/dump_deprecated.cpp @@ -31,6 +31,5 @@ DumpDeprecated::DumpDeprecated(LAMMPS *lmp, int narg, char **arg) : utils::logmesg(lmp,"\nDump style 'DEPRECATED' is a dummy style\n\n"); return; } - - lmp->error->all(FLERR,"This dump style is no longer available"); + error->all(FLERR,"This dump style is no longer available"); } diff --git a/src/finish.cpp b/src/finish.cpp index 9483e4e04f..51f886b5db 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -462,8 +462,8 @@ void Finish::end(int flag) } else fraction = flop3 = flop1 = 0.0; if (me == 0) - utils::logmesg(lmp,fmt::format("FFT time (% of Kspce) = {} ({})\n" - "FFT Gflps 3d (1d only) = {} {}\n", + utils::logmesg(lmp,fmt::format("FFT time (% of Kspce) = {:.6} ({:.4})\n" + "FFT Gflps 3d (1d only) = {:.8} {:.8}\n", time3d,fraction,flop3,flop1)); } @@ -472,7 +472,7 @@ void Finish::end(int flag) tmp = atom->nlocal; stats(1,&tmp,&ave,&max,&min,10,histo); if (me == 0) { - mesg += fmt::format("Nlocal: {} ave {} max {} min\n",ave,max,min); + mesg += fmt::format("Nlocal: {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min); mesg += "Histogram:"; for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]); mesg += "\n"; @@ -481,7 +481,7 @@ void Finish::end(int flag) tmp = atom->nghost; stats(1,&tmp,&ave,&max,&min,10,histo); if (me == 0) { - mesg += fmt::format("Nghost: {} ave {} max {} min\n",ave,max,min); + mesg += fmt::format("Nghost: {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min); mesg += "Histogram:"; for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]); mesg += "\n"; @@ -510,7 +510,7 @@ void Finish::end(int flag) tmp = nneigh; stats(1,&tmp,&ave,&max,&min,10,histo); if (me == 0) { - mesg += fmt::format("Neighs: {} ave {} max {} min\n",ave,max,min); + mesg += fmt::format("Neighs: {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min); mesg += "Histogram:"; for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]); mesg += "\n"; @@ -538,7 +538,7 @@ void Finish::end(int flag) tmp = nneighfull; stats(1,&tmp,&ave,&max,&min,10,histo); if (me == 0) { - mesg += fmt::format("FullNghs: {} ave {} max {} min\n",ave,max,min); + mesg += fmt::format("FullNghs: {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min); mesg += "Histogram:"; for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]); mesg += "\n"; @@ -584,11 +584,11 @@ void Finish::end(int flag) if (me == 0) { std::string mesg; - mesg += fmt::format("Total # of neighbors = {}\n",static_cast(nall)); + mesg += fmt::format("Total # of neighbors = {:.8g}\n",nall); if (atom->natoms > 0) - mesg += fmt::format("Ave neighs/atom = {}\n",nall/atom->natoms); + mesg += fmt::format("Ave neighs/atom = {:.8}\n",nall/atom->natoms); if (atom->molecular && atom->natoms > 0) - mesg += fmt::format("Ave special neighs/atom = {}\n", + mesg += fmt::format("Ave special neighs/atom = {:.8}\n", nspec_all/atom->natoms); mesg += fmt::format("Neighbor list builds = {}\n",neighbor->ncalls); if (neighbor->dist_check) diff --git a/src/fix_deprecated.cpp b/src/fix_deprecated.cpp index c6313bd872..d3ceb69ea0 100644 --- a/src/fix_deprecated.cpp +++ b/src/fix_deprecated.cpp @@ -43,6 +43,5 @@ FixDeprecated::FixDeprecated(LAMMPS *lmp, int narg, char **arg) : "compute chunk/atom:\n dim, origin, delta, region, " "bound, discard, units\n\n"); } - - lmp->error->all(FLERR,"This fix style is no longer available"); + error->all(FLERR,"This fix style is no longer available"); } diff --git a/src/force.cpp b/src/force.cpp index 653af05d41..199ba4e236 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -259,7 +259,7 @@ Pair *Force::new_pair(const std::string &style, int trysuffix, int &sflag) sflag = 1; std::string estyle = style + "/" + lmp->suffix; if (pair_map->find(estyle) != pair_map->end()) { - PairCreator pair_creator = (*pair_map)[estyle]; + PairCreator &pair_creator = (*pair_map)[estyle]; return pair_creator(lmp); } } @@ -267,7 +267,7 @@ Pair *Force::new_pair(const std::string &style, int trysuffix, int &sflag) sflag = 2; std::string estyle = style + "/" + lmp->suffix2; if (pair_map->find(estyle) != pair_map->end()) { - PairCreator pair_creator = (*pair_map)[estyle]; + PairCreator &pair_creator = (*pair_map)[estyle]; return pair_creator(lmp); } } @@ -276,7 +276,7 @@ Pair *Force::new_pair(const std::string &style, int trysuffix, int &sflag) sflag = 0; if (style == "none") return NULL; if (pair_map->find(style) != pair_map->end()) { - PairCreator pair_creator = (*pair_map)[style]; + PairCreator &pair_creator = (*pair_map)[style]; return pair_creator(lmp); } @@ -369,7 +369,7 @@ Bond *Force::new_bond(const std::string &style, int trysuffix, int &sflag) sflag = 1; std::string estyle = style + "/" + lmp->suffix; if (bond_map->find(estyle) != bond_map->end()) { - BondCreator bond_creator = (*bond_map)[estyle]; + BondCreator &bond_creator = (*bond_map)[estyle]; return bond_creator(lmp); } } @@ -378,7 +378,7 @@ Bond *Force::new_bond(const std::string &style, int trysuffix, int &sflag) sflag = 2; std::string estyle = style + "/" + lmp->suffix2; if (bond_map->find(estyle) != bond_map->end()) { - BondCreator bond_creator = (*bond_map)[estyle]; + BondCreator &bond_creator = (*bond_map)[estyle]; return bond_creator(lmp); } } @@ -387,7 +387,7 @@ Bond *Force::new_bond(const std::string &style, int trysuffix, int &sflag) sflag = 0; if (style == "none") return NULL; if (bond_map->find(style) != bond_map->end()) { - BondCreator bond_creator = (*bond_map)[style]; + BondCreator &bond_creator = (*bond_map)[style]; return bond_creator(lmp); } @@ -446,7 +446,7 @@ Angle *Force::new_angle(const std::string &style, int trysuffix, int &sflag) sflag = 1; std::string estyle = style + "/" + lmp->suffix; if (angle_map->find(estyle) != angle_map->end()) { - AngleCreator angle_creator = (*angle_map)[estyle]; + AngleCreator &angle_creator = (*angle_map)[estyle]; return angle_creator(lmp); } } @@ -455,7 +455,7 @@ Angle *Force::new_angle(const std::string &style, int trysuffix, int &sflag) sflag = 2; std::string estyle = style + "/" + lmp->suffix; if (angle_map->find(estyle) != angle_map->end()) { - AngleCreator angle_creator = (*angle_map)[estyle]; + AngleCreator &angle_creator = (*angle_map)[estyle]; return angle_creator(lmp); } } @@ -464,7 +464,7 @@ Angle *Force::new_angle(const std::string &style, int trysuffix, int &sflag) sflag = 0; if (style == "none") return NULL; if (angle_map->find(style) != angle_map->end()) { - AngleCreator angle_creator = (*angle_map)[style]; + AngleCreator &angle_creator = (*angle_map)[style]; return angle_creator(lmp); } @@ -523,7 +523,7 @@ Dihedral *Force::new_dihedral(const std::string &style, int trysuffix, int &sfla sflag = 1; std::string estyle = style + "/" + lmp->suffix; if (dihedral_map->find(estyle) != dihedral_map->end()) { - DihedralCreator dihedral_creator = (*dihedral_map)[estyle]; + DihedralCreator &dihedral_creator = (*dihedral_map)[estyle]; return dihedral_creator(lmp); } } @@ -532,7 +532,7 @@ Dihedral *Force::new_dihedral(const std::string &style, int trysuffix, int &sfla sflag = 2; std::string estyle = style + "/" + lmp->suffix2; if (dihedral_map->find(estyle) != dihedral_map->end()) { - DihedralCreator dihedral_creator = (*dihedral_map)[estyle]; + DihedralCreator &dihedral_creator = (*dihedral_map)[estyle]; return dihedral_creator(lmp); } } @@ -541,7 +541,7 @@ Dihedral *Force::new_dihedral(const std::string &style, int trysuffix, int &sfla sflag = 0; if (style == "none") return NULL; if (dihedral_map->find(style) != dihedral_map->end()) { - DihedralCreator dihedral_creator = (*dihedral_map)[style]; + DihedralCreator &dihedral_creator = (*dihedral_map)[style]; return dihedral_creator(lmp); } @@ -600,7 +600,7 @@ Improper *Force::new_improper(const std::string &style, int trysuffix, int &sfla sflag = 1; std::string estyle = style + "/" + lmp->suffix; if (improper_map->find(estyle) != improper_map->end()) { - ImproperCreator improper_creator = (*improper_map)[estyle]; + ImproperCreator &improper_creator = (*improper_map)[estyle]; return improper_creator(lmp); } } @@ -609,7 +609,7 @@ Improper *Force::new_improper(const std::string &style, int trysuffix, int &sfla sflag = 2; std::string estyle = style + "/" + lmp->suffix2; if (improper_map->find(estyle) != improper_map->end()) { - ImproperCreator improper_creator = (*improper_map)[estyle]; + ImproperCreator &improper_creator = (*improper_map)[estyle]; return improper_creator(lmp); } } @@ -618,7 +618,7 @@ Improper *Force::new_improper(const std::string &style, int trysuffix, int &sfla sflag = 0; if (style == "none") return NULL; if (improper_map->find(style) != improper_map->end()) { - ImproperCreator improper_creator = (*improper_map)[style]; + ImproperCreator &improper_creator = (*improper_map)[style]; return improper_creator(lmp); } @@ -681,7 +681,7 @@ KSpace *Force::new_kspace(const std::string &style, int trysuffix, int &sflag) sflag = 1; std::string estyle = style + "/" + lmp->suffix; if (kspace_map->find(estyle) != kspace_map->end()) { - KSpaceCreator kspace_creator = (*kspace_map)[estyle]; + KSpaceCreator &kspace_creator = (*kspace_map)[estyle]; return kspace_creator(lmp); } } @@ -690,7 +690,7 @@ KSpace *Force::new_kspace(const std::string &style, int trysuffix, int &sflag) sflag = 1; std::string estyle = style + "/" + lmp->suffix2; if (kspace_map->find(estyle) != kspace_map->end()) { - KSpaceCreator kspace_creator = (*kspace_map)[estyle]; + KSpaceCreator &kspace_creator = (*kspace_map)[estyle]; return kspace_creator(lmp); } } @@ -699,7 +699,7 @@ KSpace *Force::new_kspace(const std::string &style, int trysuffix, int &sflag) sflag = 0; if (style == "none") return NULL; if (kspace_map->find(style) != kspace_map->end()) { - KSpaceCreator kspace_creator = (*kspace_map)[style]; + KSpaceCreator &kspace_creator = (*kspace_map)[style]; return kspace_creator(lmp); } diff --git a/src/improper_deprecated.cpp b/src/improper_deprecated.cpp index ea089b5da6..0c1a45603e 100644 --- a/src/improper_deprecated.cpp +++ b/src/improper_deprecated.cpp @@ -45,8 +45,7 @@ void ImproperDeprecated::settings(int, char **) utils::logmesg(lmp,"\nImproper style 'DEPRECATED' is a dummy style\n\n"); return; } - - lmp->error->all(FLERR,"This improper style is no longer available"); + error->all(FLERR,"This improper style is no longer available"); } diff --git a/src/input.cpp b/src/input.cpp index e5f8034e72..dd640f18b0 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -227,7 +227,7 @@ void Input::file() // execute the command - if (execute_command()) + if (execute_command() && line) error->all(FLERR,fmt::format("Unknown command: {}",line)); } } @@ -853,7 +853,7 @@ int Input::execute_command() // invoke commands added via style_command.h if (command_map->find(command) != command_map->end()) { - CommandCreator command_creator = (*command_map)[command]; + CommandCreator &command_creator = (*command_map)[command]; command_creator(lmp,narg,arg); return 0; } @@ -1096,7 +1096,7 @@ void Input::label() void Input::log() { - if (narg > 2) error->all(FLERR,"Illegal log command"); + if ((narg < 1) || (narg > 2)) error->all(FLERR,"Illegal log command"); int appendflag = 0; if (narg == 2) { @@ -1728,13 +1728,9 @@ void Input::package() if (!modify->check_package("GPU")) error->all(FLERR,"Package gpu command without GPU package installed"); - char **fixarg = new char*[2+narg]; - fixarg[0] = (char *) "package_gpu"; - fixarg[1] = (char *) "all"; - fixarg[2] = (char *) "GPU"; - for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i]; - modify->add_fix(2+narg,fixarg); - delete [] fixarg; + std::string fixcmd = "package_gpu all GPU"; + for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i]; + modify->add_fix(fixcmd); } else if (strcmp(arg[0],"kokkos") == 0) { if (lmp->kokkos == NULL || lmp->kokkos->kokkos_exists == 0) @@ -1747,26 +1743,18 @@ void Input::package() error->all(FLERR, "Package omp command without USER-OMP package installed"); - char **fixarg = new char*[2+narg]; - fixarg[0] = (char *) "package_omp"; - fixarg[1] = (char *) "all"; - fixarg[2] = (char *) "OMP"; - for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i]; - modify->add_fix(2+narg,fixarg); - delete [] fixarg; + std::string fixcmd = "package_omp all OMP"; + for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i]; + modify->add_fix(fixcmd); } else if (strcmp(arg[0],"intel") == 0) { if (!modify->check_package("INTEL")) error->all(FLERR, "Package intel command without USER-INTEL package installed"); - char **fixarg = new char*[2+narg]; - fixarg[0] = (char *) "package_intel"; - fixarg[1] = (char *) "all"; - fixarg[2] = (char *) "INTEL"; - for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i]; - modify->add_fix(2+narg,fixarg); - delete [] fixarg; + std::string fixcmd = "package_intel all INTEL"; + for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i]; + modify->add_fix(fixcmd); } else error->all(FLERR,"Illegal package command"); } @@ -1904,12 +1892,16 @@ void Input::suffix() if (narg < 1) error->all(FLERR,"Illegal suffix command"); if (strcmp(arg[0],"off") == 0) lmp->suffix_enable = 0; - else if (strcmp(arg[0],"on") == 0) lmp->suffix_enable = 1; - else { + else if (strcmp(arg[0],"on") == 0) { + if (!lmp->suffix) + error->all(FLERR,"May only enable suffixes after defining one"); + lmp->suffix_enable = 1; + } else { lmp->suffix_enable = 1; delete [] lmp->suffix; delete [] lmp->suffix2; + lmp->suffix = lmp->suffix2 = nullptr; if (strcmp(arg[0],"hybrid") == 0) { if (narg != 3) error->all(FLERR,"Illegal suffix command"); diff --git a/src/kspace_deprecated.cpp b/src/kspace_deprecated.cpp index 076bd8a186..5dc2b50e2b 100644 --- a/src/kspace_deprecated.cpp +++ b/src/kspace_deprecated.cpp @@ -35,8 +35,7 @@ void KSpaceDeprecated::settings(int, char **) utils::logmesg(lmp,"\nKSpace style 'DEPRECATED' is a dummy style\n\n"); return; } - - lmp->error->all(FLERR,"This kspace style is no longer available"); + error->all(FLERR,"This kspace style is no longer available"); } diff --git a/src/lammps.cpp b/src/lammps.cpp index 3b768d1862..890e3bcc27 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -335,7 +335,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : error->universe_all(FLERR,"Invalid command-line argument"); delete [] suffix; delete [] suffix2; - suffix2 = NULL; + suffix = suffix2 = NULL; suffix_enable = 1; // hybrid option to set fall-back for suffix2 if (strcmp(arg[iarg+1],"hybrid") == 0) { diff --git a/src/lattice.cpp b/src/lattice.cpp index cc403d592d..0f9b0a7818 100644 --- a/src/lattice.cpp +++ b/src/lattice.cpp @@ -305,7 +305,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) if (comm->me == 0) utils::logmesg(lmp,fmt::format("Lattice spacing in x,y,z = " - "{:.8g} {:.8g} {:.8g}\n", + "{:.8} {:.8} {:.8}\n", xlattice,ylattice,zlattice)); } diff --git a/src/library.cpp b/src/library.cpp index b6e2bb469b..2677d649e7 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1725,7 +1725,7 @@ int lammps_get_last_error_message(void *ptr, char * buffer, int buffer_size) { if(!error->get_last_error().empty()) { int error_type = error->get_last_error_type(); strncpy(buffer, error->get_last_error().c_str(), buffer_size-1); - error->set_last_error(NULL, ERROR_NONE); + error->set_last_error("", ERROR_NONE); return error_type; } return 0; diff --git a/src/main.cpp b/src/main.cpp index 2f0d953fd7..9fb084aaea 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -50,9 +50,10 @@ int main(int argc, char **argv) LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD); lammps->input->file(); delete lammps; - } catch(LAMMPSAbortException & ae) { + } catch(LAMMPSAbortException &ae) { MPI_Abort(ae.universe, 1); - } catch(LAMMPSException & e) { + } catch(LAMMPSException &e) { + MPI_Barrier(MPI_COMM_WORLD); MPI_Finalize(); exit(1); } diff --git a/src/memory.cpp b/src/memory.cpp index 873bc754c0..6211687a7a 100644 --- a/src/memory.cpp +++ b/src/memory.cpp @@ -22,9 +22,13 @@ #include "tbb/scalable_allocator.h" #else #include +#if defined(__APPLE__) +#include +#else #include #endif #endif +#endif #if defined(LMP_USER_INTEL) && !defined(LAMMPS_MEMALIGN) && !defined(_WIN32) #define LAMMPS_MEMALIGN 64 @@ -84,7 +88,13 @@ void *Memory::srealloc(void *ptr, bigint nbytes, const char *name) if (offset) { void *optr = ptr; ptr = smalloc(nbytes, name); +#if defined(__APPLE__) + memcpy(ptr, optr, MIN(nbytes,malloc_size(optr))); +#elif defined(_WIN32) || defined(__MINGW32__) + memcpy(ptr, optr, MIN(nbytes,_msize(optr))); +#else memcpy(ptr, optr, MIN(nbytes,malloc_usable_size(optr))); +#endif free(optr); } #else diff --git a/src/modify.cpp b/src/modify.cpp index 4c7e798b3b..2d5dc4db8b 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -872,7 +872,7 @@ void Modify::add_fix(int narg, char **arg, int trysuffix) if (lmp->suffix) { std::string estyle = arg[2] + std::string("/") + lmp->suffix; if (fix_map->find(estyle) != fix_map->end()) { - FixCreator fix_creator = (*fix_map)[estyle]; + FixCreator &fix_creator = (*fix_map)[estyle]; fix[ifix] = fix_creator(lmp,narg,arg); delete[] fix[ifix]->style; fix[ifix]->style = new char[estyle.size()+1]; @@ -882,7 +882,7 @@ void Modify::add_fix(int narg, char **arg, int trysuffix) if (fix[ifix] == NULL && lmp->suffix2) { std::string estyle = arg[2] + std::string("/") + lmp->suffix2; if (fix_map->find(estyle) != fix_map->end()) { - FixCreator fix_creator = (*fix_map)[estyle]; + FixCreator &fix_creator = (*fix_map)[estyle]; fix[ifix] = fix_creator(lmp,narg,arg); delete[] fix[ifix]->style; fix[ifix]->style = new char[estyle.size()+1]; @@ -892,7 +892,7 @@ void Modify::add_fix(int narg, char **arg, int trysuffix) } if (fix[ifix] == NULL && fix_map->find(arg[2]) != fix_map->end()) { - FixCreator fix_creator = (*fix_map)[arg[2]]; + FixCreator &fix_creator = (*fix_map)[arg[2]]; fix[ifix] = fix_creator(lmp,narg,arg); } @@ -1212,7 +1212,7 @@ void Modify::add_compute(int narg, char **arg, int trysuffix) if (lmp->suffix) { std::string estyle = arg[2] + std::string("/") + lmp->suffix; if (compute_map->find(estyle) != compute_map->end()) { - ComputeCreator compute_creator = (*compute_map)[estyle]; + ComputeCreator &compute_creator = (*compute_map)[estyle]; compute[ncompute] = compute_creator(lmp,narg,arg); delete[] compute[ncompute]->style; compute[ncompute]->style = new char[estyle.size()+1]; @@ -1222,7 +1222,7 @@ void Modify::add_compute(int narg, char **arg, int trysuffix) if (compute[ncompute] == NULL && lmp->suffix2) { std::string estyle = arg[2] + std::string("/") + lmp->suffix2; if (compute_map->find(estyle) != compute_map->end()) { - ComputeCreator compute_creator = (*compute_map)[estyle]; + ComputeCreator &compute_creator = (*compute_map)[estyle]; compute[ncompute] = compute_creator(lmp,narg,arg); delete[] compute[ncompute]->style; compute[ncompute]->style = new char[estyle.size()+1]; @@ -1233,7 +1233,7 @@ void Modify::add_compute(int narg, char **arg, int trysuffix) if (compute[ncompute] == NULL && compute_map->find(arg[2]) != compute_map->end()) { - ComputeCreator compute_creator = (*compute_map)[arg[2]]; + ComputeCreator &compute_creator = (*compute_map)[arg[2]]; compute[ncompute] = compute_creator(lmp,narg,arg); } diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 258646f8a9..326166d011 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -782,7 +782,7 @@ int Neighbor::init_pair() continue; } - BinCreator bin_creator = binclass[flag-1]; + BinCreator &bin_creator = binclass[flag-1]; neigh_bin[nbin] = bin_creator(lmp); neigh_bin[nbin]->post_constructor(requests[i]); neigh_bin[nbin]->istyle = flag; @@ -803,7 +803,7 @@ int Neighbor::init_pair() continue; } - StencilCreator stencil_creator = stencilclass[flag-1]; + StencilCreator &stencil_creator = stencilclass[flag-1]; neigh_stencil[nstencil] = stencil_creator(lmp); neigh_stencil[nstencil]->post_constructor(requests[i]); neigh_stencil[nstencil]->istyle = flag; @@ -828,7 +828,7 @@ int Neighbor::init_pair() continue; } - PairCreator pair_creator = pairclass[flag-1]; + PairCreator &pair_creator = pairclass[flag-1]; lists[i]->np = neigh_pair[i] = pair_creator(lmp); neigh_pair[i]->post_constructor(requests[i]); neigh_pair[i]->istyle = flag; diff --git a/src/output.cpp b/src/output.cpp index 42d73f2c31..6051e04055 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -568,7 +568,7 @@ void Output::add_dump(int narg, char **arg) // create the Dump if (dump_map->find(arg[2]) != dump_map->end()) { - DumpCreator dump_creator = (*dump_map)[arg[2]]; + DumpCreator &dump_creator = (*dump_map)[arg[2]]; dump[ndump] = dump_creator(lmp, narg, arg); } else error->all(FLERR,utils::check_packages_for_style("dump",arg[2],lmp)); diff --git a/src/pair_deprecated.cpp b/src/pair_deprecated.cpp index d48638a456..75cb7efcdf 100644 --- a/src/pair_deprecated.cpp +++ b/src/pair_deprecated.cpp @@ -50,6 +50,5 @@ void PairDeprecated::settings(int, char **) utils::logmesg(lmp,"\nPair style 'reax' has been removed from LAMMPS " "after the 12 December 2018 version\n\n"); } - - lmp->error->all(FLERR,"This pair style is no longer available"); + error->all(FLERR,"This pair style is no longer available"); } diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index b0def607e4..646ddefc3e 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -28,6 +28,7 @@ #include "respa.h" #include "utils.h" #include "suffix.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -265,6 +266,9 @@ void PairHybrid::allocate() void PairHybrid::settings(int narg, char **arg) { if (narg < 1) error->all(FLERR,"Illegal pair_style command"); + if (lmp->kokkos && !utils::strmatch(force->pair_style,"^hybrid.*/kk$")) + error->all(FLERR,fmt::format("Must use pair_style {}/kk with Kokkos", + force->pair_style)); // delete old lists, since cannot just change settings @@ -433,9 +437,6 @@ void PairHybrid::coeff(int narg, char **arg) if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); - if (lmp->kokkos) - error->all(FLERR,"Cannot yet use pair hybrid with Kokkos"); - int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); diff --git a/src/region_deprecated.cpp b/src/region_deprecated.cpp index d0f1fb8e1f..afbe9e4189 100644 --- a/src/region_deprecated.cpp +++ b/src/region_deprecated.cpp @@ -31,5 +31,5 @@ RegionDeprecated::RegionDeprecated(LAMMPS *lmp, int narg, char **arg) : utils::logmesg(lmp,"\nRegion style 'DEPRECATED' is a dummy style\n\n"); return; } - lmp->error->all(FLERR,"This region style is no longer available"); + error->all(FLERR,"This region style is no longer available"); } diff --git a/src/replicate.cpp b/src/replicate.cpp index d265a9e3e5..2347f67559 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -345,10 +345,10 @@ void Replicate::command(int narg, char **arg) MPI_Allreduce(&n, &size_buf_all, 1, MPI_INT, MPI_SUM, world); if (me == 0 && screen) { - fprintf(screen," bounding box image = (%i %i %i) to (%i %i %i)\n", + fmt::print(screen," bounding box image = ({} {} {}) to ({} {} {})\n", _imagelo[0],_imagelo[1],_imagelo[2], _imagehi[0],_imagehi[1],_imagehi[2]); - fprintf(screen," bounding box extra memory = %.2f MB\n", + fmt::print(screen," bounding box extra memory = {:.2f} MB\n", (double)size_buf_all*sizeof(double)/1024/1024); } diff --git a/src/reset_ids.cpp b/src/reset_atom_ids.cpp similarity index 93% rename from src/reset_ids.cpp rename to src/reset_atom_ids.cpp index 671ba7940f..8c7d1cafc9 100644 --- a/src/reset_ids.cpp +++ b/src/reset_atom_ids.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "reset_ids.h" +#include "reset_atom_ids.h" #include #include #include "atom.h" @@ -53,11 +53,11 @@ void ResetIDs::command(int narg, char **arg) if (domain->box_exist == 0) error->all(FLERR,"Reset_ids command before simulation box is defined"); if (atom->tag_enable == 0) - error->all(FLERR,"Cannot use reset_ids unless atoms have IDs"); + error->all(FLERR,"Cannot use reset_atom_ids unless atoms have IDs"); for (int i = 0; i < modify->nfix; i++) if (modify->fix[i]->stores_ids) - error->all(FLERR,"Cannot use reset_ids when a fix exists that stores atom IDs"); + error->all(FLERR,"Cannot use reset_atom_ids when a fix exists that stores atom IDs"); if (comm->me == 0) utils::logmesg(lmp,"Resetting atom IDs ...\n"); @@ -68,12 +68,12 @@ void ResetIDs::command(int narg, char **arg) int iarg = 0; while (iarg < narg) { if (strcmp(arg[iarg],"sort") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal reset_ids command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal reset_atom_ids command"); if (strcmp(arg[iarg+1],"yes") == 0) sortflag = 1; else if (strcmp(arg[iarg+1],"no") == 0) sortflag = 0; - else error->all(FLERR,"Illegal reset_ids command"); + else error->all(FLERR,"Illegal reset_atom_ids command"); iarg += 2; - } else error->all(FLERR,"Illegal reset_ids command"); + } else error->all(FLERR,"Illegal reset_atom_ids command"); } // create an atom map if one doesn't exist already @@ -110,7 +110,7 @@ void ResetIDs::command(int narg, char **arg) int nall = nlocal + atom->nghost; tagint *oldIDs; - memory->create(oldIDs,nlocal,"reset_ids:oldIDs"); + memory->create(oldIDs,nlocal,"reset_atom_ids:oldIDs"); for (int i = 0; i < nlocal; i++) { oldIDs[i] = tag[i]; @@ -129,7 +129,7 @@ void ResetIDs::command(int narg, char **arg) // forward_comm_array acquires new IDs for ghost atoms double **newIDs; - memory->create(newIDs,nall,1,"reset_ids:newIDs"); + memory->create(newIDs,nall,1,"reset_atom_ids:newIDs"); for (int i = 0; i < nlocal; i++) { newIDs[i][0] = ubuf(tag[i]).d; @@ -155,7 +155,7 @@ void ResetIDs::command(int narg, char **arg) for (j = 0; j < num_bond[i]; j++) { oldID = bond_atom[i][j]; m = atom->map(oldID); - if (m >= 0) bond_atom[i][j] = static_cast (newIDs[m][0]); + if (m >= 0) bond_atom[i][j] = (tagint) ubuf(newIDs[m][0]).i; else badcount++; } } @@ -318,6 +318,15 @@ void ResetIDs::sort() if (dim == 2) mylo[2] = myhi[2] = 0.0; + // must ensure that bounding box volume is > 0.0 + + for (int i = 0; i < 3; ++i) { + if (mylo[i] == myhi[i]) { + mylo[i] -= 0.5; + myhi[i] += 0.5; + } + } + MPI_Allreduce(mylo,bboxlo,3,MPI_DOUBLE,MPI_MIN,world); MPI_Allreduce(myhi,bboxhi,3,MPI_DOUBLE,MPI_MAX,world); @@ -332,7 +341,8 @@ void ResetIDs::sort() // binsize = edge length of a cubic bin // nbin xyz = bin count in each dimension - bigint nbin_estimate = atom->natoms / PERBIN; + bigint nbin_estimate = atom->natoms / PERBIN + 1; + double vol; if (dim == 2) vol = (bboxhi[0]-bboxlo[0]) * (bboxhi[1]-bboxlo[1]); else vol = (bboxhi[0]-bboxlo[0]) * (bboxhi[1]-bboxlo[1]) * (bboxhi[2]-bboxlo[2]); @@ -406,8 +416,8 @@ void ResetIDs::sort() char *buf; int nreturn = comm->rendezvous(1,nlocal,(char *) atombuf,sizeof(AtomRvous), - 0,proclist, - sort_bins,0,buf,sizeof(IDRvous),(void *) this); + 0,proclist, + sort_bins,0,buf,sizeof(IDRvous),(void *) this); IDRvous *outbuf = (IDRvous *) buf; memory->destroy(proclist); @@ -432,8 +442,8 @@ void ResetIDs::sort() ------------------------------------------------------------------------- */ int ResetIDs::sort_bins(int n, char *inbuf, - int &flag, int *&proclist, char *&outbuf, - void *ptr) + int &flag, int *&proclist, char *&outbuf, + void *ptr) { int i,ibin,index; @@ -467,8 +477,8 @@ int ResetIDs::sort_bins(int n, char *inbuf, for (i = 0; i < n; i++) { if (in[i].ibin < binlo || in[i].ibin >= binhi) { //printf("BAD me %d i %d %d ibin %d binlohi %d %d\n", - // rptr->comm->me,i,n,in[i].ibin,binlo,binhi); - error->one(FLERR,"Bad spatial bin assignment in reset_ids sort"); + // rptr->comm->me,i,n,in[i].ibin,binlo,binhi); + error->one(FLERR,"Bad spatial bin assignment in reset_atom_ids sort"); } ibin = in[i].ibin - binlo; if (head[ibin] < 0) head[ibin] = i; diff --git a/src/reset_ids.h b/src/reset_atom_ids.h similarity index 94% rename from src/reset_ids.h rename to src/reset_atom_ids.h index 902fe51519..7c5c53e2ba 100644 --- a/src/reset_ids.h +++ b/src/reset_atom_ids.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS -CommandStyle(reset_ids,ResetIDs) +CommandStyle(reset_atom_ids,ResetIDs) #else @@ -70,7 +70,7 @@ E: Illegal ... command UNDOCUMENTED -E: Cannot use reset_ids unless atoms have IDs +E: Cannot use reset_atom_ids unless atoms have IDs UNDOCUMENTED diff --git a/src/reset_mol_ids.cpp b/src/reset_mol_ids.cpp new file mode 100644 index 0000000000..e3cc877548 --- /dev/null +++ b/src/reset_mol_ids.cpp @@ -0,0 +1,214 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Jacob Gissinger (jacob.gissinger@colorado.edu) +------------------------------------------------------------------------- */ + +#include "reset_mol_ids.h" +#include +#include +#include "atom.h" +#include "domain.h" +#include "comm.h" +#include "group.h" +#include "modify.h" +#include "compute_fragment_atom.h" +#include "compute_chunk_atom.h" +#include "utils.h" +#include "error.h" +#include "fmt/format.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +ResetMolIDs::ResetMolIDs(LAMMPS *lmp) : Pointers(lmp) {} + +/* ---------------------------------------------------------------------- */ + +void ResetMolIDs::command(int narg, char **arg) +{ + if (domain->box_exist == 0) + error->all(FLERR,"Reset_mol_ids command before simulation box is defined"); + if (atom->tag_enable == 0) + error->all(FLERR,"Cannot use reset_mol_ids unless atoms have IDs"); + if (atom->molecular != 1) + error->all(FLERR,"Can only use reset_mol_ids on molecular systems"); + + // process args + + if (narg < 1) error->all(FLERR,"Illegal reset_mol_ids command"); + int igroup = group->find(arg[0]); + if (igroup == -1) error->all(FLERR,"Could not find reset_mol_ids group ID"); + int groupbit = group->bitmask[igroup]; + + int compressflag = 1; + int singleflag = 0; + tagint offset = -1; + + int iarg = 1; + while (iarg < narg) { + if (strcmp(arg[iarg],"compress") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal reset_mol_ids command"); + if (strcmp(arg[iarg+1],"yes") == 0) compressflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) compressflag = 0; + else error->all(FLERR,"Illegal reset_mol_ids command"); + iarg += 2; + } else if (strcmp(arg[iarg],"single") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal reset_mol_ids command"); + if (strcmp(arg[iarg+1],"yes") == 0) singleflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) singleflag = 0; + else error->all(FLERR,"Illegal reset_mol_ids command"); + iarg += 2; + } else if (strcmp(arg[iarg],"offset") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal reset_mol_ids command"); + offset = utils::tnumeric(FLERR,arg[iarg+1],1,lmp); + if (offset < -1) error->all(FLERR,"Illegal reset_mol_ids command"); + iarg += 2; + } else error->all(FLERR,"Illegal reset_mol_ids command"); + } + + if (comm->me == 0) utils::logmesg(lmp,"Resetting molecule IDs ...\n"); + + // record wall time for resetting molecule IDs + + MPI_Barrier(world); + double time1 = MPI_Wtime(); + + // create instances of compute fragment/atom, compute reduce (if needed), + // and compute chunk/atom. all use the group-ID for this command + + const std::string idfrag = "reset_mol_ids_FRAGMENT_ATOM"; + if (singleflag) + modify->add_compute(fmt::format("{} {} fragment/atom single yes",idfrag,arg[0])); + else + modify->add_compute(fmt::format("{} {} fragment/atom single no",idfrag,arg[0])); + + const std::string idchunk = "reset_mol_ids_CHUNK_ATOM"; + if (compressflag) + modify->add_compute(fmt::format("{} {} chunk/atom molecule compress yes", + idchunk,arg[0])); + + // initialize system since comm->borders() will be invoked + + lmp->init(); + + // setup domain, communication + // exchange will clear map, borders will reset + // this is the map needed to lookup current global IDs for bond topology + + if (domain->triclinic) domain->x2lamda(atom->nlocal); + domain->pbc(); + domain->reset_box(); + comm->setup(); + comm->exchange(); + comm->borders(); + if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + + // invoke peratom method of compute fragment/atom + // walks bond connectivity and assigns each atom a fragment ID + // if singleflag = 0, atoms w/out bonds will be assigned fragID = 0 + + int icompute = modify->find_compute(idfrag); + ComputeFragmentAtom *cfa = (ComputeFragmentAtom *) modify->compute[icompute]; + cfa->compute_peratom(); + double *fragIDs = cfa->vector_atom; + + // copy fragID to molecule ID for atoms in group + + tagint *molecule = atom->molecule; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + molecule[i] = static_cast (fragIDs[i]); + + // if compressflag = 0, done + // set nchunk = -1 since cannot easily determine # of new molecule IDs + + int nchunk = -1; + + // if compressflag = 1, invoke peratom method of compute chunk/atom + // will compress new molecule IDs to be contiguous 1 to Nmol + // NOTE: use of compute chunk/atom limits Nmol to a 32-bit int + + if (compressflag) { + icompute = modify->find_compute(idchunk); + ComputeChunkAtom *cca = (ComputeChunkAtom *) modify->compute[icompute]; + cca->compute_peratom(); + double *chunkIDs = cca->vector_atom; + nchunk = cca->nchunk; + + // if singleflag = 0, check if any single (no-bond) atoms exist + // if so, they have fragID = 0, and compression just set their chunkID = 1 + // singleexist = 0/1 if no/yes single atoms exist with chunkID = 1 + + int singleexist = 0; + if (!singleflag) { + int mysingle = 0; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + if (fragIDs[i] == 0.0) mysingle = 1; + MPI_Allreduce(&mysingle,&singleexist,1,MPI_INT,MPI_MAX,world); + if (singleexist) nchunk--; + } + + // if offset < 0 (default), reset it + // if group = all, offset = 0 + // else offset = largest molID of non-group atoms + + if (offset < 0) { + if (groupbit != 1) { + tagint mymol = 0; + for (int i = 0; i < nlocal; i++) + if (!(mask[i] & groupbit)) + mymol = MAX(mymol,molecule[i]); + MPI_Allreduce(&mymol,&offset,1,MPI_LMP_TAGINT,MPI_MAX,world); + } else offset = 0; + } + + // reset molecule ID for all atoms in group + // newID = chunkID + offset + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + tagint newid = static_cast(chunkIDs[i]); + if (singleexist) { + if (newid == 1) newid = 0; + else newid += offset - 1; + } else newid += offset; + molecule[i] = newid; + } + } + } + + // clean up + + modify->delete_compute(idfrag); + if (compressflag) modify->delete_compute(idchunk); + + // total time + + MPI_Barrier(world); + + if (comm->me == 0) { + if (nchunk < 0) + utils::logmesg(lmp,fmt::format(" number of new molecule IDs = unknown\n")); + else + utils::logmesg(lmp,fmt::format(" number of new molecule IDs = {}\n",nchunk)); + utils::logmesg(lmp,fmt::format(" reset_mol_ids CPU = {:.3f} seconds\n", + MPI_Wtime()-time1)); + } +} diff --git a/src/reset_mol_ids.h b/src/reset_mol_ids.h new file mode 100644 index 0000000000..83c0b5d80f --- /dev/null +++ b/src/reset_mol_ids.h @@ -0,0 +1,60 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMMAND_CLASS + +CommandStyle(reset_mol_ids,ResetMolIDs) + +#else + +#ifndef LMP_RESET_MOL_IDS_H +#define LMP_RESET_MOL_IDS_H + +#include "pointers.h" + +namespace LAMMPS_NS { + +class ResetMolIDs : protected Pointers { + public: + ResetMolIDs(class LAMMPS *); + void command(int, char **); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Reset_mol_ids command before simulation box is defined + +UNDOCUMENTED + +E: Can only use reset_mol_ids on molecular systems + +UNDOCUMENTED + +E: Illegal ... command + +UNDOCUMENTED + +E: Cannot use reset_mol_ids unless molecules have IDs + +UNDOCUMENTED + +E: Reset_mol_ids missing %d bond topology atom IDs - use comm_modify cutoff + +UNDOCUMENTED + +*/ diff --git a/src/special.cpp b/src/special.cpp index af770ea29e..0735cb72c8 100644 --- a/src/special.cpp +++ b/src/special.cpp @@ -63,8 +63,8 @@ void Special::build() const double * const special_lj = force->special_lj; const double * const special_coul = force->special_coul; fmt::print(screen,"Finding 1-2 1-3 1-4 neighbors ...\n" - " special bond factors lj: {:<8g} {:<8g} {:<8g}\n" - " special bond factors coul: {:<8g} {:<8g} {:<8g}\n", + " special bond factors lj: {:<8} {:<8} {:<8}\n" + " special bond factors coul: {:<8} {:<8} {:<8}\n", special_lj[1],special_lj[2],special_lj[3], special_coul[1],special_coul[2],special_coul[3]); } @@ -93,7 +93,7 @@ void Special::build() // print max # of 1-2 neighbors if (me == 0) - utils::logmesg(lmp,fmt::format(" {} = max # of 1-2 neighbors\n",maxall)); + utils::logmesg(lmp,fmt::format("{:>6} = max # of 1-2 neighbors\n",maxall)); // done if special_bond weights for 1-3, 1-4 are set to 1.0 @@ -116,7 +116,7 @@ void Special::build() // print max # of 1-3 neighbors if (me == 0) - utils::logmesg(lmp,fmt::format(" {} = max # of 1-3 neighbors\n",maxall)); + utils::logmesg(lmp,fmt::format("{:>6} = max # of 1-3 neighbors\n",maxall)); // done if special_bond weights for 1-4 are set to 1.0 @@ -139,7 +139,7 @@ void Special::build() // print max # of 1-4 neighbors if (me == 0) - utils::logmesg(lmp,fmt::format(" {} = max # of 1-4 neighbors\n",maxall)); + utils::logmesg(lmp,fmt::format("{:>6} = max # of 1-4 neighbors\n",maxall)); // finish processing the onetwo, onethree, onefour lists @@ -691,7 +691,7 @@ void Special::combine() force->special_extra = 0; if (me == 0) - utils::logmesg(lmp,fmt::format(" {} = max # of special " + utils::logmesg(lmp,fmt::format("{:>6} = max # of special " "neighbors\n",atom->maxspecial)); if (lmp->kokkos) { diff --git a/src/thermo.cpp b/src/thermo.cpp index dcec00fafe..dddfb8b21c 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -316,6 +316,7 @@ void Thermo::header() std::string hdr; for (int i = 0; i < nfield; i++) hdr += keyword[i] + std::string(" "); + if (me == 0) utils::logmesg(lmp,hdr+"\n"); } diff --git a/src/update.cpp b/src/update.cpp index 65242b8639..612b4de409 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -331,7 +331,7 @@ void Update::new_integrate(char *style, int narg, char **arg, sflag = 1; std::string estyle = style + std::string("/") + lmp->suffix; if (integrate_map->find(estyle) != integrate_map->end()) { - IntegrateCreator integrate_creator = (*integrate_map)[estyle]; + IntegrateCreator &integrate_creator = (*integrate_map)[estyle]; integrate = integrate_creator(lmp, narg, arg); return; } @@ -341,7 +341,7 @@ void Update::new_integrate(char *style, int narg, char **arg, sflag = 2; std::string estyle = style + std::string("/") + lmp->suffix2; if (integrate_map->find(estyle) != integrate_map->end()) { - IntegrateCreator integrate_creator = (*integrate_map)[estyle]; + IntegrateCreator &integrate_creator = (*integrate_map)[estyle]; integrate = integrate_creator(lmp, narg, arg); return; } @@ -350,7 +350,7 @@ void Update::new_integrate(char *style, int narg, char **arg, sflag = 0; if (integrate_map->find(style) != integrate_map->end()) { - IntegrateCreator integrate_creator = (*integrate_map)[style]; + IntegrateCreator &integrate_creator = (*integrate_map)[style]; integrate = integrate_creator(lmp, narg, arg); return; } @@ -402,7 +402,7 @@ void Update::new_minimize(char *style, int /* narg */, char ** /* arg */, sflag = 1; std::string estyle = style + std::string("/") + lmp->suffix; if (minimize_map->find(estyle) != minimize_map->end()) { - MinimizeCreator minimize_creator = (*minimize_map)[estyle]; + MinimizeCreator &minimize_creator = (*minimize_map)[estyle]; minimize = minimize_creator(lmp); return; } @@ -412,7 +412,7 @@ void Update::new_minimize(char *style, int /* narg */, char ** /* arg */, sflag = 2; std::string estyle = style + std::string("/") + lmp->suffix2; if (minimize_map->find(estyle) != minimize_map->end()) { - MinimizeCreator minimize_creator = (*minimize_map)[estyle]; + MinimizeCreator &minimize_creator = (*minimize_map)[estyle]; minimize = minimize_creator(lmp); return; } @@ -421,7 +421,7 @@ void Update::new_minimize(char *style, int /* narg */, char ** /* arg */, sflag = 0; if (minimize_map->find(style) != minimize_map->end()) { - MinimizeCreator minimize_creator = (*minimize_map)[style]; + MinimizeCreator &minimize_creator = (*minimize_map)[style]; minimize = minimize_creator(lmp); return; } diff --git a/src/utils.cpp b/src/utils.cpp index 296915981a..745cb72b56 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -109,14 +109,11 @@ std::string utils::getsyserror() return std::string(strerror(errno)); } -/** \brief try to detect pathname from FILE pointer. Currently only supported on Linux, otherwise will report "(unknown)". - * - * \param buf storage buffer for pathname. output will be truncated if not large enough - * \param len size of storage buffer. output will be truncated to this length - 1 - * \param fp FILE pointer structe from STDIO library for which we want to detect the name - * \return pointer to the storage buffer, i.e. buf +/* + * On Linux the folder /proc/self/fd holds symbolic links to the actual + * pathnames associated with each open file descriptor of the current process. */ -static const char *guesspath(char *buf, int len, FILE *fp) +const char *utils::guesspath(char *buf, int len, FILE *fp) { memset(buf,0,len); @@ -124,9 +121,9 @@ static const char *guesspath(char *buf, int len, FILE *fp) int fd = fileno(fp); // get pathname from /proc or copy (unknown) if (readlink(fmt::format("/proc/self/fd/{}",fd).c_str(),buf,len-1) <= 0) - strcpy(buf,"(unknown)"); + strncpy(buf,"(unknown)",len-1); #else - strcpy(buf,"(unknown)"); + strncpy(buf,"(unknown)",len-1); #endif return buf; } diff --git a/src/utils.h b/src/utils.h index 047f6be296..abaa87ca5f 100644 --- a/src/utils.h +++ b/src/utils.h @@ -210,6 +210,17 @@ namespace LAMMPS_NS { */ bool is_double(const std::string & str); + /** \brief try to detect pathname from FILE pointer. + * + * Currently only supported on Linux, otherwise will report "(unknown)". + * + * \param buf storage buffer for pathname. output will be truncated if not large enough + * \param len size of storage buffer. output will be truncated to this length - 1 + * \param fp FILE pointer structe from STDIO library for which we want to detect the name + * \return pointer to the storage buffer, i.e. buf + */ + const char *guesspath(char *buf, int len, FILE *fp); + /** * \brief Strip off leading part of path, return just the filename * \param path file path diff --git a/src/variable.cpp b/src/variable.cpp index 35eb0781b2..e3733314af 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -4057,7 +4057,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **treestack, int &ntreestack, double *argstack, int &nargstack, int ivar) { - bigint sx,sxx; + double sx,sxx; double value,sy,sxy; // word not a match to any special function @@ -4205,6 +4205,9 @@ int Variable::special_function(char *word, char *contents, Tree **tree, if (eval_in_progress[ivar]) print_var_error(FLERR,"Variable has circular dependency",ivar); + if ((method == AVE) && (nvec == 0)) + print_var_error(FLERR,"Cannot compute average of empty vector",ivar); + double *vec; nvec = compute_vector(ivar,&vec); nstride = 1; @@ -4213,10 +4216,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, "variable formula",ivar); value = 0.0; - if (method == SLOPE) { - sx = sxx = 0; - sy = sxy = 0.0; - } + if (method == SLOPE) sx = sxx = sy = sxy = 0.0; else if (method == XMIN) value = BIG; else if (method == XMAX) value = -BIG; @@ -4235,10 +4235,10 @@ int Variable::special_function(char *word, char *contents, Tree **tree, else if (method == AVE) value += vec[j]; else if (method == TRAP) value += vec[j]; else if (method == SLOPE) { - sx += i; + sx += (double)i; sy += vec[j]; - sxx += i*i; - sxy += i*vec[j]; + sxx += (double)i * (double)i; + sxy += (double)i * vec[j]; } j += nstride; } @@ -4256,10 +4256,10 @@ int Variable::special_function(char *word, char *contents, Tree **tree, else if (method == AVE) value += one; else if (method == TRAP) value += one; else if (method == SLOPE) { - sx += i; + sx += (double)i; sy += one; - sxx += i*i; - sxy += i*one; + sxx += (double)i * (double)i; + sxy += (double)i * one; } } if (method == TRAP) { @@ -4281,10 +4281,10 @@ int Variable::special_function(char *word, char *contents, Tree **tree, else if (method == AVE) value += one; else if (method == TRAP) value += one; else if (method == SLOPE) { - sx += i; + sx += (double) i; sy += one; - sxx += i*i; - sxy += i*one; + sxx += (double)i * (double)i; + sxy += (double)i * one; } } if (method == TRAP) value -= 0.5*vec[0] + 0.5*vec[nvec-1]; diff --git a/tools/ch2lmp/lammps2pdb.pl b/tools/ch2lmp/lammps2pdb.pl index f1180023a5..8668a556dd 100755 --- a/tools/ch2lmp/lammps2pdb.pl +++ b/tools/ch2lmp/lammps2pdb.pl @@ -1,31 +1,31 @@ #!/usr/bin/perl # -# program: lammps2pdb.pl -# author: Pieter J. in 't Veld -# pjintve@sandia.gov, veld@verizon.net -# date: September 3-4, 2004, April 23-25, 2005. -# purpose: Translation of lammps output into pdb format for use in -# conjunction with vmd +# program: lammps2pdb.pl +# author: Pieter J. in 't Veld +# pjintve@sandia.gov, veld@verizon.net +# date: September 3-4, 2004, April 23-25, 2005. +# purpose: Translation of lammps output into pdb format for use in +# conjunction with vmd # -# Notes: Copyright by author for Sandia National Laboratories -# 20040903 Conception date of v1.0: rudimentary script for collagen -# project. -# 20050423 Conception date of v2.0: -# - changed data access through indexing data directly on disk; -# - added all command line options -# 20050425 Corrected focussing to use a target molecule's moment of -# inertia to determine its principal axis: for computational -# ease, a 3D orientational vector is calculated from two 2D -# projections -# 20050701 Changed create_names() to loosen mass recognition criterion and -# corrected created_atom_ids() to properly deal with the end of -# the data stream. +# Notes: Copyright by author for Sandia National Laboratories +# 20040903 Conception date of v1.0: rudimentary script for collagen +# project. +# 20050423 Conception date of v2.0: +# - changed data access through indexing data directly on disk; +# - added all command line options +# 20050425 Corrected focussing to use a target molecule's moment of +# inertia to determine its principal axis: for computational +# ease, a 3D orientational vector is calculated from two 2D +# projections +# 20050701 Changed create_names() to loosen mass recognition criterion and +# corrected created_atom_ids() to properly deal with the end of +# the data stream. # subroutines sub test { - my $name = shift(@_); + my $name = shift(@_); printf("Error: file %s not found\n", $name) if (!scalar(stat($name))); return !scalar(stat($name)); @@ -34,24 +34,24 @@ sub initialize { - my $k = 0; - my @options = ("-help", "-nstart", "-dn", "-cut", "-repair", - "-units", "-quiet", "-nodetect", "-data", "-pbc", - "-focus", "-center", "-exclude"); - my @remarks = ("display this message", - "starting frame [-1]", - "frames to skip when creating multiple frames [0]", - "cut bonds crossing over box edge [off]", - "repair bonds [off]", - "dump file entries have units [off]", - "turn display information off", - "turn auto-detection of masses off", - "use data file other than project.data", - "apply periodic boundary to molecules []", - "molecules to focus on []", - "molecules to use as center of mass []", - "exclude molecules from output []"); - my @notes = ( + my $k = 0; + my @options = ("-help", "-nstart", "-dn", "-cut", "-repair", + "-units", "-quiet", "-nodetect", "-data", "-pbc", + "-focus", "-center", "-exclude"); + my @remarks = ("display this message", + "starting frame [-1]", + "frames to skip when creating multiple frames [0]", + "cut bonds crossing over box edge [off]", + "repair bonds [off]", + "dump file entries have units [off]", + "turn display information off", + "turn auto-detection of masses off", + "use data file other than project.data", + "apply periodic boundary to molecules []", + "molecules to focus on []", + "molecules to use as center of mass []", + "exclude molecules from output []"); + my @notes = ( "* Multiple frames are processed when dn > 0.", "* Only the last frame is converted when nstart < 0.", "* Focussing superceedes centering.", @@ -63,47 +63,47 @@ "* Uses project_ctrl.psf if available"); - $program = "lammps2pdb"; - $version = "2.2.5"; - $year = "2007"; - $cut = 0; - $repair = 0; - $units = 0; - $info = 1; - $nstart = -1; - $dn = 0; - $detect = 1; + $program = "lammps2pdb"; + $version = "2.2.5"; + $year = "2007"; + $cut = 0; + $repair = 0; + $units = 0; + $info = 1; + $nstart = -1; + $dn = 0; + $detect = 1; foreach (@ARGV) { if (substr($_, 0, 1) eq "-") { - my $k = 0; - my @arg = split("="); - my $switch = (($arg[1] eq "")||($arg[1] eq "on")||($arg[1]!=0)); - $arg[0] = lc($arg[0]); - foreach (@options) - { - last if ($arg[0] eq substr($_, 0, length($arg[0]))); - ++$k; - } - $help = 1 if (!$k--); - $nstart = $arg[1] if (!$k--); - $dn = $arg[1] if (!$k--); - $cut = $switch if (!$k--); - $repair = $switch if (!$k--); - $units = $switch if (!$k--); - $info = $switch ? 0 : 1 if (!$k--); - $detect = $switch ? 0 : 1 if (!$k--); - $data_name = $arg[1] if (!$k--); - if (!$k--) { - if ($switch) { $pbc{ALL} = 1; } - else { foreach (split(",",$arg[1])) { $pbc{uc($_)} = 1; }}} - if (!$k--) { foreach (split(",",$arg[1])) { $focus{uc($_)} = uc($_);}} - if (!$k--) { foreach (split(",",$arg[1])) { $center{uc($_)} = uc($_);}} - if (!$k--) { foreach (split(",",$arg[1])) { $exclude{uc($_)}=uc($_);}} + my $k = 0; + my @arg = split("="); + my $switch = (($arg[1] eq "")||($arg[1] eq "on")||($arg[1]!=0)); + $arg[0] = lc($arg[0]); + foreach (@options) + { + last if ($arg[0] eq substr($_, 0, length($arg[0]))); + ++$k; + } + $help = 1 if (!$k--); + $nstart = $arg[1] if (!$k--); + $dn = $arg[1] if (!$k--); + $cut = $switch if (!$k--); + $repair = $switch if (!$k--); + $units = $switch if (!$k--); + $info = $switch ? 0 : 1 if (!$k--); + $detect = $switch ? 0 : 1 if (!$k--); + $data_name = $arg[1] if (!$k--); + if (!$k--) { + if ($switch) { $pbc{ALL} = 1; } + else { foreach (split(",",$arg[1])) { $pbc{uc($_)} = 1; }}} + if (!$k--) { foreach (split(",",$arg[1])) { $focus{uc($_)} = uc($_);}} + if (!$k--) { foreach (split(",",$arg[1])) { $center{uc($_)} = uc($_);}} + if (!$k--) { foreach (split(",",$arg[1])) { $exclude{uc($_)}=uc($_);}} } - else { $project = $_ if (!$k++); } + else { $project = $_ if (!$k++); } } if (($k<1)||$help) { @@ -113,7 +113,7 @@ printf("Options:\n"); for (my $i=0; $iabs($_[3])); @@ -230,18 +230,18 @@ } - sub V_Sort # sort on descending absolute - { # value - my @v = @_; + sub V_Sort # sort on descending absolute + { # value + my @v = @_; for (my $i=0; $i=0); - @v[$i,$i+1,$i+2]= @v[$j,$j+1,$j+2]; - @v[$j,$j+1,$j+2]= @u; + my @u = @v[$i, $i+1, $i+2]; + next if (V_Cmp(@u, @v[$j, $j+1, $j+2])>=0); + @v[$i,$i+1,$i+2]= @v[$j,$j+1,$j+2]; + @v[$j,$j+1,$j+2]= @u; } } return @v; @@ -250,7 +250,7 @@ # Matrix routines - sub M_String # M_String(@A) + sub M_String # M_String(@A) { my @M; @@ -265,31 +265,31 @@ } - sub M_Transpose # M_Transpose(@A) = (@A)^t; + sub M_Transpose # M_Transpose(@A) = (@A)^t; { return (@_[0], @_[3], @_[6], @_[1], @_[4], @_[7], @_[2], @_[5], @_[8]); } - sub M_Dot # M_Dot(@A, @B) = @A . @B; + sub M_Dot # M_Dot(@A, @B) = @A . @B; { return ( V_Dot(@_[0,1,2], @_[ 9,12,15]), V_Dot(@_[0,1,2], @_[10,13,16]), - V_Dot(@_[0,1,2], @_[11,14,17]), + V_Dot(@_[0,1,2], @_[11,14,17]), V_Dot(@_[3,4,5], @_[ 9,12,15]), V_Dot(@_[3,4,5], @_[10,13,16]), - V_Dot(@_[3,4,5], @_[11,14,17]), + V_Dot(@_[3,4,5], @_[11,14,17]), V_Dot(@_[6,7,8], @_[ 9,12,15]), V_Dot(@_[6,7,8], @_[10,13,16]), - V_Dot(@_[6,7,8], @_[11,14,17])); + V_Dot(@_[6,7,8], @_[11,14,17])); } - sub M_Det # M_Det(@A) = | @A | + sub M_Det # M_Det(@A) = | @A | { return V_Dot(@_[0,1,2], V_Cross(@_[3,4,5], @_[6,7,8])); } - sub M_Mult # M_Mult($a, @A) = $a * @A + sub M_Mult # M_Mult($a, @A) = $a * @A { return ( @_[0]*@_[1], @_[0]*@_[2], @_[0]*@_[3], @@ -302,15 +302,15 @@ sub PI { return 4*atan2(1,1); } - sub M_Rotate # M_Rotate($n, $alpha) = @R_$n; - { # vmd convention - my $n = shift(@_); - my $alpha = shift(@_)*PI()/180; - my $cos = cos($alpha); - my $sin = sin($alpha); + sub M_Rotate # M_Rotate($n, $alpha) = @R_$n; + { # vmd convention + my $n = shift(@_); + my $alpha = shift(@_)*PI()/180; + my $cos = cos($alpha); + my $sin = sin($alpha); - $cos = 0 if (abs($cos)<1e-16); - $sin = 0 if (abs($sin)<1e-16); + $cos = 0 if (abs($cos)<1e-16); + $sin = 0 if (abs($sin)<1e-16); return (1,0,0, 0,$cos,-$sin, 0,$sin,$cos) if ($n==0); # around x-axis return ($cos,0,$sin, 0,1,0, -$sin,0,$cos) if ($n==1); # around y-axis return ($cos,-$sin,0, $sin,$cos,0, 0,0,1) if ($n==2); # around z-axis @@ -318,28 +318,28 @@ } - sub M_RotateNormal # returns R.(1,0,0) = @a/|@a|; + sub M_RotateNormal # returns R.(1,0,0) = @a/|@a|; { - my @R = M_Unit(); - my @n = V_Mult(1.0/sqrt(V_Dot(@_[0,1,2], @_)), @_); - my $sina = $n[1]<0 ? -sqrt($n[1]*$n[1]+$n[2]*$n[2]) : - sqrt($n[1]*$n[1]+$n[2]*$n[2]); + my @R = M_Unit(); + my @n = V_Mult(1.0/sqrt(V_Dot(@_[0,1,2], @_)), @_); + my $sina = $n[1]<0 ? -sqrt($n[1]*$n[1]+$n[2]*$n[2]) : + sqrt($n[1]*$n[1]+$n[2]*$n[2]); if ($sina) { - my $cosa = $n[0]; - my $cosb = $n[1]/$sina; - my $sinb = $n[2]/$sina; - @R = ( - $cosa ,-$sina , 0, - $cosb*$sina, $cosb*$cosa, -$sinb, - $sinb*$sina, $sinb*$cosa, $cosb); + my $cosa = $n[0]; + my $cosb = $n[1]/$sina; + my $sinb = $n[2]/$sina; + @R = ( + $cosa ,-$sina , 0, + $cosb*$sina, $cosb*$cosa, -$sinb, + $sinb*$sina, $sinb*$cosa, $cosb); } return @R; } - sub MV_Dot # MV_Dot(@A, @b) = @A . @b; + sub MV_Dot # MV_Dot(@A, @b) = @A . @b; { return (V_Dot(@_[0,1,2], @_[9,10,11]), V_Dot(@_[3,4,5], @_[9,10,11]), V_Dot(@_[6,7,8], @_[9,10,11])); @@ -348,21 +348,21 @@ sub M_Sweep { - my @M = @_; + my @M = @_; for (my $i=0; $i<3; ++$i) { - @M = V_Sort(@M); - my @v = splice(@M, 3*$i, 3); + @M = V_Sort(@M); + my @v = splice(@M, 3*$i, 3); if (abs($v[$i])>1e-10) { - @v = V_Mult(1/$v[$i], @v); - @M[0,1,2] = V_Subtr(@M[0,1,2], V_Mult($M[$i], @v)); - @M[3,4,5] = V_Subtr(@M[3,4,5], V_Mult($M[$i+3], @v)); + @v = V_Mult(1/$v[$i], @v); + @M[0,1,2] = V_Subtr(@M[0,1,2], V_Mult($M[$i], @v)); + @M[3,4,5] = V_Subtr(@M[3,4,5], V_Mult($M[$i+3], @v)); } - @M = (@v, @M) if ($i==0); - @M = (@M[0,1,2], @v, @M[3,4,5]) if ($i==1); - @M = (@M, @v) if ($i==2); + @M = (@v, @M) if ($i==0); + @M = (@M[0,1,2], @v, @M[3,4,5]) if ($i==1); + @M = (@M, @v) if ($i==2); } return V_Round(@M); } @@ -370,36 +370,36 @@ # Complex routines - sub C_Add # z = z1 + z2 + sub C_Add # z = z1 + z2 { return (@_[0]+@_[2], @_[1]+@_[3]); } - sub C_Subtr # z = z1 - z2 + sub C_Subtr # z = z1 - z2 { return (@_[0]-@_[2], @_[1]-@_[3]); } - sub C_Mult # z = z1 * z2 + sub C_Mult # z = z1 * z2 { return (@_[0]*@_[2]-@_[1]*@_[3], @_[0]*@_[3]+@_[2]*@_[1]); } - sub C_Div # z = z1 / z2 + sub C_Div # z = z1 / z2 { - my $num = @_[2]*@_[2]+@_[3]*@_[3]; + my $num = @_[2]*@_[2]+@_[3]*@_[3]; return ((@_[0]*@_[2]+@_[1]*@_[3])/$num, (@_[1]*@_[2]-@_[0]*@_[3])/$num); } - sub C_Pow # z = z1 ^ a + sub C_Pow # z = z1 ^ a { - my $r = (sqrt(@_[0]*@_[0]+@_[1]*@_[1]))**@_[2]; - my $a = @_[2]*atan2(@_[1], @_[0]); + my $r = (sqrt(@_[0]*@_[0]+@_[1]*@_[1]))**@_[2]; + my $a = @_[2]*atan2(@_[1], @_[0]); return ($r*cos($a), $r*sin($a)); } @@ -433,16 +433,16 @@ sub R_Sort { - my $n = scalar(@_); + my $n = scalar(@_); for (my $i=0; $i<$n-2; $i+=2) { for (my $j=$i+2; $j<$n; $j+=2) { - if (@_[$j]<@_[$i]) { - my @t = @_[$i,$i+1]; @_[$i,$i+1] = @_[$j,$j+1]; @_[$j,$j+1] = @t; } - else { if ((@_[$j]==@_[$i])&&(@_[$j+1]<@_[$i+1])) { - my @t = @_[$i,$i+1]; @_[$i,$i+1] = @_[$j,$j+1]; @_[$j,$j+1] = @t; } } + if (@_[$j]<@_[$i]) { + my @t = @_[$i,$i+1]; @_[$i,$i+1] = @_[$j,$j+1]; @_[$j,$j+1] = @t; } + else { if ((@_[$j]==@_[$i])&&(@_[$j+1]<@_[$i+1])) { + my @t = @_[$i,$i+1]; @_[$i,$i+1] = @_[$j,$j+1]; @_[$j,$j+1] = @t; } } } } return @_; @@ -459,8 +459,8 @@ sub R_Second { return R_First(@_) if (abs(@_[2]<1e-14)); - my @z = (-@_[1]/@_[2]/2.0, 0); - my @root = C_Correct(C_Pow(($z[0]*$z[0]-@_[0]/@_[2], 0), 1/2)); + my @z = (-@_[1]/@_[2]/2.0, 0); + my @root = C_Correct(C_Pow(($z[0]*$z[0]-@_[0]/@_[2], 0), 1/2)); return (C_Zero(C_Subtr(@z, @root)), C_Zero(C_Add(@z, @root))); } @@ -468,27 +468,27 @@ sub R_Third { return R_Second(@_) if (abs(@_[3])<1e-14); - my $c3 = 3*@_[3]; - my $f1 = @_[1]*$c3-@_[2]*@_[2]; - my $f2 = 0.5*@_[2]*(3*$f1+@_[2]*@_[2])-1.5*@_[0]*$c3*$c3; - my $f3 = -@_[2]/$c3; - my @A = (0, 0); - my @B = (0, 0); - my @z1 = (0.5, 0.5*sqrt(3)); - my @z2 = C_Conj(@z1); + my $c3 = 3*@_[3]; + my $f1 = @_[1]*$c3-@_[2]*@_[2]; + my $f2 = 0.5*@_[2]*(3*$f1+@_[2]*@_[2])-1.5*@_[0]*$c3*$c3; + my $f3 = -@_[2]/$c3; + my @A = (0, 0); + my @B = (0, 0); + my @z1 = (0.5, 0.5*sqrt(3)); + my @z2 = C_Conj(@z1); - if (abs($f1)<1e-3) { # limit f1 -> 0 - @A = ($f2<0 ? abs(2*$f2)**(1/3) : 0, 0); } + if (abs($f1)<1e-3) { # limit f1 -> 0 + @A = ($f2<0 ? abs(2*$f2)**(1/3) : 0, 0); } else { - if (abs($f2)<1e-14) { # limit f2 -> 0 - my $f = sqrt(abs($f1))/$c3; - @A = $f1<0 ? (-$f*$z1[1], 0.5*$f) : ($f, 0); - @B = $f1<0 ? (-$A[0], $A[1]) : ($f, 0); } + if (abs($f2)<1e-14) { # limit f2 -> 0 + my $f = sqrt(abs($f1))/$c3; + @A = $f1<0 ? (-$f*$z1[1], 0.5*$f) : ($f, 0); + @B = $f1<0 ? (-$A[0], $A[1]) : ($f, 0); } else { - @B = C_Pow(C_Add(($f2, 0), - C_Pow(($f1*$f1*$f1+$f2*$f2, 0), 1/2)), 1/3); - @A = C_Div(($f1/$c3, 0), @B); - @B = ($B[0]/$c3, $B[1]/$c3); } } + @B = C_Pow(C_Add(($f2, 0), + C_Pow(($f1*$f1*$f1+$f2*$f2, 0), 1/2)), 1/3); + @A = C_Div(($f1/$c3, 0), @B); + @B = ($B[0]/$c3, $B[1]/$c3); } } return R_Sort( C_Zero(C_Add(($f3, 0), C_Subtr(C_Mult(@z1, @A), C_Mult(@z2, @B)))), C_Zero(C_Add(($f3, 0), C_Subtr(C_Mult(@z2, @A), C_Mult(@z1, @B)))), @@ -500,8 +500,8 @@ sub advance_read { - my $input = shift; - my $dlines = shift; + my $input = shift; + my $dlines = shift; my $read; while ($dlines--) { $read = <$input>; } @@ -511,7 +511,7 @@ sub rewind_read { - my $input = shift; + my $input = shift; seek($input, 0, SEEK_SET); } @@ -519,11 +519,11 @@ # create crossreference tables - sub create_psf_index # make an index of id - { # locations - my @psf_ids = ("!NATOM","!NBOND:","!NTHETA:","!NPHI:","!NIMPHI:"); - my @ids = (atoms, bonds, angles, dihedrals, impropers); - my $k = 0; + sub create_psf_index # make an index of id + { # locations + my @psf_ids = ("!NATOM","!NBOND:","!NTHETA:","!NPHI:","!NIMPHI:"); + my @ids = (atoms, bonds, angles, dihedrals, impropers); + my $k = 0; my %hash; printf("Info: creating PSF index\n") if ($info); @@ -532,20 +532,20 @@ while () { chop(); - my @tmp = split(" "); - my $n = $hash{$tmp[1]}; - $PSFIndex{$n} = tell(PSF_CTRL)." ".$tmp[0] if ($n ne ""); + my @tmp = split(" "); + my $n = $hash{$tmp[1]}; + $PSFIndex{$n} = tell(PSF_CTRL)." ".$tmp[0] if ($n ne ""); } } - sub psf_goto # goto $ident in + sub psf_goto # goto $ident in { create_psf_index() if (!scalar(%PSFIndex)); - my $id = shift(@_); - my @n = split(" ", $PSFIndex{$id}); + my $id = shift(@_); + my @n = split(" ", $PSFIndex{$id}); - @PSFBuffer = (); + @PSFBuffer = (); if (!scalar(@n)) { printf("Warning: PSF index for $id not found\n"); @@ -559,14 +559,14 @@ sub psf_get { - @PSFBuffer = split(" ", ) if (!scalar(@PSFBuffer)); + @PSFBuffer = split(" ", ) if (!scalar(@PSFBuffer)); return splice(@PSFBuffer, 0, shift(@_)); } sub create_data_index { - my $init = 3; + my $init = 3; my @tmp; my $id; my %hash; @@ -574,33 +574,33 @@ foreach ((masses,atoms,bonds,angles,dihedrals,impropers)) { $hash{$_}=$_; } open(DATA, "<".$data_name); - for (my $i=0; $i<2; ++$i) { my $tmp = ; } # skip first two lines - while ($init&&!eof(DATA)) # interpret header + my $tmp = ; # skip first line + while ($init&&!eof(DATA)) # interpret header { - @tmp = split(" ", ); + @tmp = split(" ", ); --$init if (!scalar(@tmp)); foreach (@tmp) { $_ = lc($_); } - $tmp[1] = masses if ($tmp[1]." ".$tmp[2] eq "atom types"); - $L[0] = $tmp[0]." ".($tmp[1]-$tmp[0]) - if (join(" ",@tmp[2,3]) eq "xlo xhi"); - $L[1] = $tmp[0]." ".($tmp[1]-$tmp[0]) - if (join(" ",@tmp[2,3]) eq "ylo yhi"); - $L[2] = $tmp[0]." ".($tmp[1]-$tmp[0]) - if (join(" ",@tmp[2,3]) eq "zlo zhi"); - if (($id = $hash{$tmp[1]}) ne "") { $size{$id} = $tmp[0]; } + $tmp[1] = masses if ($tmp[1]." ".$tmp[2] eq "atom types"); + $L[0] = $tmp[0]." ".($tmp[1]-$tmp[0]) + if (join(" ",@tmp[2,3]) eq "xlo xhi"); + $L[1] = $tmp[0]." ".($tmp[1]-$tmp[0]) + if (join(" ",@tmp[2,3]) eq "ylo yhi"); + $L[2] = $tmp[0]." ".($tmp[1]-$tmp[0]) + if (join(" ",@tmp[2,3]) eq "zlo zhi"); + if (($id = $hash{$tmp[1]}) ne "") { $size{$id} = $tmp[0]; } } - @l = (); + @l = (); for (my $i=0; $i<3; ++$i) { - @tmp = split(" ", $L[$i]); - $l[$i] = $tmp[0]; - $l[$i+3] = $tmp[1]; + @tmp = split(" ", $L[$i]); + $l[$i] = $tmp[0]; + $l[$i+3] = $tmp[1]; } - while (!eof(DATA)) # interpret data + while (!eof(DATA)) # interpret data { - @tmp = split(" ", ); - my $skip = if (($id = $hash{lc($tmp[0])}) ne ""); - $DATAIndex{$id} = tell(DATA)." ".$size{$id} if ($id ne ""); + @tmp = split(" ", ); + my $skip = if (($id = $hash{lc($tmp[0])}) ne ""); + $DATAIndex{$id} = tell(DATA)." ".$size{$id} if ($id ne ""); } } @@ -608,8 +608,8 @@ sub goto_data { create_data_index() if (!scalar(%DATAIndex)); - my $id = shift(@_); - my @n = split(" ", $DATAIndex{$id}); + my $id = shift(@_); + my @n = split(" ", $DATAIndex{$id}); if (!scalar(@n)) { @@ -627,27 +627,27 @@ sub create_names { return if (scalar(@names)); - my $n = goto_data(masses); - my @mass = (1, 12, 14, 16, 32.1, 4, 20.2, 40.1, 65.4, - 55.8, 31, 35.5, 23, 24.3, 39.1, 28.1); - my @name = ("H", "C", "N", "O", "S", "HE", "NE", "CA", - "ZN", "FE", "P", "CL", "NA", "MG", "K", "SI"); - my @unknown = ("X", "Y", "Z"); - my @letter = ("X", "Y", "Z", "P", "Q", "R", "S", "A", "B", "C"); - my $k = 0; + my $n = goto_data(masses); + my @mass = (1, 12, 14, 16, 32.1, 4, 20.2, 40.1, 65.4, + 55.8, 31, 35.5, 23, 24.3, 39.1, 28.1); + my @name = ("H", "C", "N", "O", "S", "HE", "NE", "CA", + "ZN", "FE", "P", "CL", "NA", "MG", "K", "SI"); + my @unknown = ("X", "Y", "Z"); + my @letter = ("X", "Y", "Z", "P", "Q", "R", "S", "A", "B", "C"); + my $k = 0; my %atom; - $names[0] = ""; + $names[0] = ""; foreach (@mass) { $atom{$_} = shift(@name); } for (my $i=1; $i<=$n; ++$i) { - my @tmp = split(" ", ); - my $j = $tmp[0]; - $tmp[1] = int($tmp[1]*10+0.5)/10; + my @tmp = split(" ", ); + my $j = $tmp[0]; + $tmp[1] = int($tmp[1]*10+0.5)/10; if ((($names[$j] = $atom{$masses[$j] = $tmp[1]}) eq "")||!$detect) { - $names[$j] = $letter[$k].$unknown[0]; - if (++$k>9) { $k = 0; shift(@unknown); } + $names[$j] = $letter[$k].$unknown[0]; + if (++$k>9) { $k = 0; shift(@unknown); } } } } @@ -655,16 +655,16 @@ sub create_position { - my @data = @_; - my $p = $data[1]." ".$data[2]; + my @data = @_; + my $p = $data[1]." ".$data[2]; my $k; for ($k=0; ($k) if ($i<$n); - $traject[$i] = create_position(@data) if ($i<$n); # positions - if ($i<$n ? ($mol[$i+1] = $data[1])!=$last : 1) # residues + @data = split(" ", ) if ($i<$n); + $traject[$i] = create_position(@data) if ($i<$n); # positions + if ($i<$n ? ($mol[$i+1] = $data[1])!=$last : 1) # residues { - if ((($tmp = $link{$id = join(" ", sort(split(" ", $id)))}) eq "")&& - (($tmp = $special{$id}) eq "")) - { - $link{$id} = - $tmp = "R".($res<10 ? "0" : "").$res; - ++$res; - } - $cluster[$last] = "PROT"; - $cluster[$last] = "WATR" if ($tmp eq "HOH"); - $cluster[$last] = "SALT" if ($tmp eq "ION"); - $residue[$last] = $tmp; - $last = $data[1]; - $id = ""; + if ((($tmp = $link{$id = join(" ", sort(split(" ", $id)))}) eq "")&& + (($tmp = $special{$id}) eq "")) + { + $link{$id} = + $tmp = "R".($res<10 ? "0" : "").$res; + ++$res; + } + $cluster[$last] = "PROT"; + $cluster[$last] = "WATR" if ($tmp eq "HOH"); + $cluster[$last] = "SALT" if ($tmp eq "ION"); + $residue[$last] = $tmp; + $last = $data[1]; + $id = ""; } - $id = join(" ", $id, $names[$data[2]]); + $id = join(" ", $id, $names[$data[2]]); } } sub crossover { - my @d = V_Subtr((split(" ", $position[@_[0]]))[0,1,2], - (split(" ", $position[@_[1]]))[0,1,2]); + my @d = V_Subtr((split(" ", $position[@_[0]]))[0,1,2], + (split(" ", $position[@_[1]]))[0,1,2]); - $d[0] /= $l[3]; - $d[1] /= $l[4]; - $d[2] /= $l[5]; + $d[0] /= $l[3]; + $d[1] /= $l[4]; + $d[2] /= $l[5]; return (($d[0]<-0.5)||($d[0]>=0.5)||($d[1]<-0.5)||($d[1]>=0.5)|| ($d[2]<-0.5)||($d[2]>=0.5)); } @@ -728,11 +728,11 @@ sub delete_crossovers { - my $n = scalar(@bonds); - my $i = 0; + my $n = scalar(@bonds); + my $i = 0; printf("Info: deleting crossover bonds\n") if ($info); - while ($i<$n) # take out crossovers + while ($i<$n) # take out crossovers { if (crossover(split(" ", $bonds[$i]))) { splice(@bonds, $i, 1); --$n; } else { ++$i; } @@ -742,15 +742,15 @@ sub delete_exclude { - my $n = scalar(@bonds); - my $i = 0; + my $n = scalar(@bonds); + my $i = 0; printf("Info: deleting excluded bonds\n") if ($info); while ($i<$n) { - my $m = $mol[(split(" ", $bonds[$i]))[0]+1]; + my $m = $mol[(split(" ", $bonds[$i]))[0]+1]; if (($exclude{$m} ne "")||($exclude{$residue[$m]} ne "") - ||($exclude{$cluster[$m]} ne "")) { splice(@bonds, $i, 1); --$n; } + ||($exclude{$cluster[$m]} ne "")) { splice(@bonds, $i, 1); --$n; } else { ++$i; } } } @@ -758,13 +758,13 @@ sub create_bonds { - my $n = goto_data(bonds); + my $n = goto_data(bonds); printf("Info: creating bonds\n") if ($info); for (my $i=0; $i<$n; ++$i) { - my @arg = split(" ", ); - $bonds[$i] = ($arg[2]-1)." ".($arg[3]-1); + my @arg = split(" ", ); + $bonds[$i] = ($arg[2]-1)." ".($arg[3]-1); } } @@ -773,11 +773,11 @@ sub advance_traject { - my $subject = "item: ".lc(shift(@_)); - my $advance = 1; + my $subject = "item: ".lc(shift(@_)); + my $advance = 1; while (!eof(TRAJECT)&&(substr(lc(join(" ", split(" ", ))), - 0,length($subject)) ne $subject)) {} + 0,length($subject)) ne $subject)) {} } @@ -787,21 +787,21 @@ my @l; advance_traject("timestep"); - my $timestep = (split(" ", ))[0]; + my $timestep = (split(" ", ))[0]; advance_traject("number of atoms"); - my $n = (split(" ", ))[0]; + my $n = (split(" ", ))[0]; advance_traject("box bounds"); for (my $i=0; $i<3; ++$i) { - my @data = split(" ", ); - $box[$i] = $data[0]; # box edge - $l[$i] = $data[1]-$data[0]; # box length + my @data = split(" ", ); + $box[$i] = $data[0]; # box edge + $l[$i] = $data[1]-$data[0]; # box length } advance_traject("atoms"); for (my $i=0; $i<$n; ++$i) { - my @data = split(" ", ); # read data - $traject[$data[0]-1] = join(" ", @data); # store data in order + my @data = split(" ", ); # read data + $traject[$data[0]-1] = join(" ", @data); # store data in order } return ($timestep, $n, @box, @l); } @@ -809,15 +809,15 @@ # pdb format - sub eigen_vector # eigen_vector(@A, $l) + sub eigen_vector # eigen_vector(@A, $l) { - my @A = splice(@_,0,9); - my $l = shift(@_); + my @A = splice(@_,0,9); + my $l = shift(@_); - $A[0] -= $l; - $A[4] -= $l; - $A[8] -= $l; - @A = M_Sweep(@A); + $A[0] -= $l; + $A[4] -= $l; + $A[8] -= $l; + @A = M_Sweep(@A); return V_Norm(-$A[2], -$A[5], 1) if (($A[0]==1)&&($A[4]==1)); return V_Norm(-$A[1], 1, -$A[7]) if (($A[0]==1)&&($A[8]==1)); return V_Norm(1, -$A[3], -$A[6]) if (($A[4]==1)&&($A[8]==1)); @@ -830,54 +830,54 @@ sub pdb_inertia { - my @s = ( + my @s = ( @_[3]-@_[0]*@_[0], @_[4]-@_[1]*@_[1], @_[5]-@_[2]*@_[2], @_[6]-@_[0]*@_[1], @_[7]-@_[0]*@_[2], @_[8]-@_[1]*@_[2]); - my @c = ( - ($s[0]+$s[1])*(($s[0]+$s[2])*($s[1]+$s[2])-$s[3]*$s[3]) # c0 + my @c = ( + ($s[0]+$s[1])*(($s[0]+$s[2])*($s[1]+$s[2])-$s[3]*$s[3]) # c0 -$s[5]*($s[3]*$s[4]+($s[1]+$s[2])*$s[5]) - -$s[4]*(($s[0]+$s[2])*$s[4]+$s[3]*$s[5]), - -($s[0]+$s[2])*($s[1]+$s[2])-($s[0]+$s[1])*($s[0]+$s[1]+2*$s[2]) # c1 + -$s[4]*(($s[0]+$s[2])*$s[4]+$s[3]*$s[5]), + -($s[0]+$s[2])*($s[1]+$s[2])-($s[0]+$s[1])*($s[0]+$s[1]+2*$s[2]) # c1 +$s[3]*$s[3]+$s[4]*$s[4]+$s[5]*$s[5], - 2*($s[0]+$s[1]+$s[2]), # c2 - -1); # c3 - my @sol = R_Third(@c); - my @M = ($s[1]+$s[2], -$s[3], -$s[4], - -$s[3], $s[0]+$s[2], -$s[5], - -$s[4], -$s[5], $s[0]+$s[1]); - my @a = eigen_vector(@M, $sol[0]); - my @b = eigen_vector(@M, $sol[2]); - my @A = M_Transpose(M_RotateNormal(@a)); - my @B = M_Dot(M_RotateNormal(0,1,0), - M_Transpose(M_RotateNormal(MV_Dot(@A,@b)))); + 2*($s[0]+$s[1]+$s[2]), # c2 + -1); # c3 + my @sol = R_Third(@c); + my @M = ($s[1]+$s[2], -$s[3], -$s[4], + -$s[3], $s[0]+$s[2], -$s[5], + -$s[4], -$s[5], $s[0]+$s[1]); + my @a = eigen_vector(@M, $sol[0]); + my @b = eigen_vector(@M, $sol[2]); + my @A = M_Transpose(M_RotateNormal(@a)); + my @B = M_Dot(M_RotateNormal(0,1,0), + M_Transpose(M_RotateNormal(MV_Dot(@A,@b)))); return M_Dot(@B, @A); } - sub pdb_focus # using moment of inertia + sub pdb_focus # using moment of inertia { - my @R = pdb_inertia(@_); + my @R = pdb_inertia(@_); printf("Info: focussing\n") if ($info); foreach (@position) { - my @p = split(" "); - $_ = join(" ", MV_Dot(@R, @p[0,1,2]), @p[3,4]); + my @p = split(" "); + $_ = join(" ", MV_Dot(@R, @p[0,1,2]), @p[3,4]); } } - sub pdb_center + sub pdb_center { - my @c = splice(@_, 0, 3); + my @c = splice(@_, 0, 3); printf("Info: centering\n") if ($info); - @l[0,1,2] = V_Mult(-1/2, @l[3,4,5]); + @l[0,1,2] = V_Mult(-1/2, @l[3,4,5]); foreach (@position) { - my @p = split(" "); - $_ = join(" ", V_Subtr(@p[0,1,2], @c), @p[3,4]); + my @p = split(" "); + $_ = join(" ", V_Subtr(@p[0,1,2], @c), @p[3,4]); } } @@ -887,9 +887,9 @@ printf("Info: applying periodicity\n") if ($info); foreach (@position) { - my @p = split(" "); - my $m = $mol[$p[3]]; - $_ = join(" ", V_PBC(@p[0,1,2], @l[3,4,5]), @p[3,4]) + my @p = split(" "); + my $m = $mol[$p[3]]; + $_ = join(" ", V_PBC(@p[0,1,2], @l[3,4,5]), @p[3,4]) if ($pbc{ALL}||$pbc{$m}||$pbc{$residue[$m]}||$pbc{$cluster[$m]}); } } @@ -901,54 +901,54 @@ printf("Info: repairing bonds\n") if ($info); foreach (@bonds) { - my @b = split(" "); - my @p = split(" ", $position[$b[0]]); - my @q = split(" ", $position[$b[1]]); - $position[$b[1]] = join(" ", V_Add(@p[0,1,2], V_PBC( - V_Subtr(@q[0,1,2], @p[0,1,2]), @l[3,4,5])), @q[3,4]); + my @b = split(" "); + my @p = split(" ", $position[$b[0]]); + my @q = split(" ", $position[$b[1]]); + $position[$b[1]] = join(" ", V_Add(@p[0,1,2], V_PBC( + V_Subtr(@q[0,1,2], @p[0,1,2]), @l[3,4,5])), @q[3,4]); } } sub pdb_positions { - my @m = (0,0,0,0,0,0,0,0,0); - my $nmass = 0; - my $i = 0; + my @m = (0,0,0,0,0,0,0,0,0); + my $nmass = 0; + my $i = 0; my $mass; my @p; my $d; foreach (@traject) { - my @arg = split(" "); - my $m = $mol[$arg[0]]; + my @arg = split(" "); + my $m = $mol[$arg[0]]; next if (($exclude{$m} ne "")||($exclude{$residue[$m]} ne "") - ||($exclude{$cluster[$m]} ne "")); + ||($exclude{$cluster[$m]} ne "")); if ($units) { - $p[0] = $arg[2]+$arg[5]*$l[3]; - $p[1] = $arg[3]+$arg[6]*$l[4]; - $p[2] = $arg[4]+$arg[7]*$l[5]; + $p[0] = $arg[2]+$arg[5]*$l[3]; + $p[1] = $arg[3]+$arg[6]*$l[4]; + $p[2] = $arg[4]+$arg[7]*$l[5]; } else { - $p[0] = $l[0]+($arg[2]+$arg[5])*$l[3]; - $p[1] = $l[1]+($arg[3]+$arg[6])*$l[4]; - $p[2] = $l[2]+($arg[4]+$arg[7])*$l[5]; + $p[0] = $l[0]+($arg[2]+$arg[5])*$l[3]; + $p[1] = $l[1]+($arg[3]+$arg[6])*$l[4]; + $p[2] = $l[2]+($arg[4]+$arg[7])*$l[5]; } - $position[$i++] = join(" ", @p, $arg[0], $arg[1]); + $position[$i++] = join(" ", @p, $arg[0], $arg[1]); next if (($center{$m} eq "")&&($center{$cluster[$m]} eq "")); - $nmass += $mass = $masses[$arg[1]]; # inertia necessities: - $m[0] += $d = $mass*$p[0]; # - $m[3] += $d*$p[0]; # - $m[6] += $d*$p[1]; # - $m[7] += $d*$p[2]; # - $m[1] += $d = $mass*$p[1]; # - $m[4] += $d*$p[1]; # - $m[8] += $d*$p[2]; # - $m[2] += $d = $mass*$p[2]; # - $m[5] += $d*$p[2]; # + $nmass += $mass = $masses[$arg[1]]; # inertia necessities: + $m[0] += $d = $mass*$p[0]; # + $m[3] += $d*$p[0]; # + $m[6] += $d*$p[1]; # + $m[7] += $d*$p[2]; # + $m[1] += $d = $mass*$p[1]; # + $m[4] += $d*$p[1]; # + $m[8] += $d*$p[2]; # + $m[2] += $d = $mass*$p[2]; # + $m[5] += $d*$p[2]; # } pdb_center(M_Mult(1/$nmass, @m)) if ($nmass); pdb_focus(M_Mult(1/$nmass, @m)) if ($nmass && scalar(%focus)); @@ -978,9 +978,9 @@ sub pdb_atoms { - my $n = 0; - my $l = 0; - my $last = 0; + my $n = 0; + my $l = 0; + my $last = 0; my @base; pdb_positions(); @@ -989,29 +989,29 @@ if ($info); foreach (@position) { - my @p = split(" "); - my $nres = $mol[$p[3]]; - my @psf = split(" ", advance_read(PSF_CTRL, $p[3]-$l)) - if ($psf_ctrl); - @base = @p[0,1,2] if ($last!=$nres); - #@p = V_Add(V_PBC(V_Subtr(@p, @base), @l[3,4,5]), @l); + my @p = split(" "); + my $nres = $mol[$p[3]]; + my @psf = split(" ", advance_read(PSF_CTRL, $p[3]-$l)) + if ($psf_ctrl); + @base = @p[0,1,2] if ($last!=$nres); + #@p = V_Add(V_PBC(V_Subtr(@p, @base), @l[3,4,5]), @l); foreach (@p) { $_ = 0 if (abs($_)<1e-4); } - printf(PDB "ATOM "); # pdb command - printf(PDB "%6.6s ", ++$n); # atom number + printf(PDB "ATOM "); # pdb command + printf(PDB "%6.6s ", ++$n); # atom number printf(PDB "%-3.3s ", - $psf_ctrl ? $psf[4] : $names[$p[4]]); # atom name + $psf_ctrl ? $psf[4] : $names[$p[4]]); # atom name printf(PDB "%-3.3s ", - $psf_ctrl ? $psf[3] : $residue[$nres]); # residue name - printf(PDB "%5.5s ", $nres); # residue number - printf(PDB "%3.3s ", ""); # empty placeholder + $psf_ctrl ? $psf[3] : $residue[$nres]); # residue name + printf(PDB "%5.5s ", $nres); # residue number + printf(PDB "%3.3s ", ""); # empty placeholder printf(PDB "%7.7s %7.7s %7.7s ", - $p[0], $p[1], $p[2]); # positions + $p[0], $p[1], $p[2]); # positions printf(PDB "%5.5s %5.5s %4.4s ", - "1.00", "0.00", ""); # trailing variables + "1.00", "0.00", ""); # trailing variables printf(PDB "%-4.4s\n", - $psf_ctrl ? $psf[1] : $cluster[$nres]); # cluster name - $last = $nres; - $l = $p[3]; + $psf_ctrl ? $psf[1] : $cluster[$nres]); # cluster name + $last = $nres; + $l = $p[3]; }; printf(PDB "END\n"); } @@ -1040,35 +1040,35 @@ sub psf_atoms { - my $n = goto_data(atoms); - my $natom = 0; - my $l = 0; - my $k = 0; + my $n = goto_data(atoms); + my $natom = 0; + my $l = 0; + my $k = 0; my @extra; for (my $i=0; $i<$n; ++$i) { - my @arg = split(" ", ); + my @arg = split(" ", ); if (!$k) { - for ($k=0; ($k=$n) } printf(PSF "\n"); @@ -1077,14 +1077,14 @@ sub psf_bonds { - my $npairs = 0; + my $npairs = 0; delete_exclude() if (scalar(%exclude)>0); delete_crossovers() if ($cut); printf(PSF "%8.8s !NBOND\n", scalar(@bonds)); foreach (@bonds) { - my @arg = split(" "); + my @arg = split(" "); printf(PSF " %7.7s %7.7s", $arg[0]+1, $arg[1]+1); if (++$npairs>=4) { printf(PSF "\n"); $npairs = 0; } } @@ -1099,15 +1099,15 @@ # create .pdb file - $ncurrent = -1; + $ncurrent = -1; while ($traject_flag&&!eof(TRAJECT)) { - @description = read_traject(); - @l = splice(@description, -6, 6); + @description = read_traject(); + @l = splice(@description, -6, 6); next if (($nstart<0)||(++$ncurrent<$nstart)); if ($dn<1) { pdb_timestep(); last; } - $ncurrent = pdb_timestep() if ($nstart||!($ncurrent%$dn)); - $nstart = 0; + $ncurrent = pdb_timestep() if ($nstart||!($ncurrent%$dn)); + $nstart = 0; } pdb_timestep() if ($nstart<0); diff --git a/tools/valgrind/GTest.supp b/tools/valgrind/GTest.supp new file mode 100644 index 0000000000..0977288a06 --- /dev/null +++ b/tools/valgrind/GTest.supp @@ -0,0 +1,27 @@ +{ + Run_strdup_1 + Memcheck:Leak + match-leak-kinds: reachable + fun:malloc + fun:strdup + ... + fun:_ZN7testing8UnitTest3RunEv +} +{ + Run_register_state_1 + Memcheck:Leak + match-leak-kinds: reachable + fun:malloc + fun:register_state + ... + fun:_ZN7testing8TestSuite3RunEv.part.0 +} +{ + Run_register_state_2 + Memcheck:Leak + match-leak-kinds: reachable + fun:malloc + fun:register_state + ... + fun:_ZN7testing8TestSuite3RunEv +} diff --git a/tools/valgrind/OpenMPI.supp b/tools/valgrind/OpenMPI.supp index a4aeaf95be..5e5c64cde8 100644 --- a/tools/valgrind/OpenMPI.supp +++ b/tools/valgrind/OpenMPI.supp @@ -90,6 +90,43 @@ fun:orte_init fun:ompi_mpi_init } +{ + OpenMPI_MPI_init9 + Memcheck:Leak + match-leak-kinds: definite + fun:malloc + ... + fun:orte_init + fun:ompi_mpi_init + fun:PMPI_Init +} +{ + OpenMPI_MPI_init10 + Memcheck:Leak + match-leak-kinds: indirect + fun:malloc + ... + fun:ompi_mpi_init + fun:PMPI_Init +} +{ + OpenMPI_MPI_init11 + Memcheck:Leak + match-leak-kinds: reachable + fun:malloc + ... + fun:ompi_mpi_init + fun:PMPI_Init +} +{ + OpenMPI_MPI_init12 + Memcheck:Leak + match-leak-kinds: definite + fun:malloc + ... + fun:ompi_mpi_init + fun:PMPI_Init +} { OpenMPI_MPI_thread1 Memcheck:Leak @@ -152,7 +189,49 @@ match-leak-kinds: definite fun:malloc fun:strdup - obj:* ... fun:dlopen* } +{ + OpenMPI_dlopen_strdup2 + Memcheck:Leak + match-leak-kinds: definite + fun:malloc + fun:strdup + ... + fun:dl_open_worker +} +{ + OpenMPI_dlopen_strdup3 + Memcheck:Leak + match-leak-kinds: indirect + fun:malloc + fun:strdup + ... + fun:event_base_loop + ... + fun:clone +} +{ + OpenMPI_dlerror1 + Memcheck:Leak + match-leak-kinds: definite + fun:malloc + ... + fun:_dl_init + fun:_dl_catch_exception + ... + fun:_dlerror_run +} +{ + OpenMPI_dlerror2 + Memcheck:Leak + match-leak-kinds: definite + fun:calloc + ... + fun:_dl_init + fun:_dl_catch_exception + ... + fun:dl_open_worker + fun:_dl_catch_exception +} diff --git a/tools/valgrind/README b/tools/valgrind/README index 012eab1b65..fb35b4586a 100644 --- a/tools/valgrind/README +++ b/tools/valgrind/README @@ -9,7 +9,8 @@ valgrind --show-leak-kinds=all --track-origins=yes \ --suppressions=/path/to/lammps/tools/valgrind/OpenMP.supp \ --suppressions=/path/to/lammps/tools/valgrind/OpenMPI.supp \ --suppressions=/path/to/lammps/tools/valgrind/Python3.supp \ + --suppressions=/path/to/lammps/tools/valgrind/GTest.supp \ lmp -in in.melt -Last update: 2020-06-24 +Last update: 2020-07-09 diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt index 472337f1bc..275e4b973f 100644 --- a/unittest/commands/CMakeLists.txt +++ b/unittest/commands/CMakeLists.txt @@ -1,4 +1,9 @@ add_executable(test_simple_commands test_simple_commands.cpp) target_link_libraries(test_simple_commands PRIVATE lammps GTest::GMock GTest::GTest) -add_test(NAME TestSimpleCommands COMMAND test_simple_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +add_test(NAME SimpleCommands COMMAND test_simple_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + +add_executable(test_reset_ids test_reset_ids.cpp) +target_compile_definitions(test_reset_ids PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR}) +target_link_libraries(test_reset_ids PRIVATE lammps GTest::GMock GTest::GTest) +add_test(NAME ResetIDs COMMAND test_reset_ids WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/unittest/commands/data.fourmol b/unittest/commands/data.fourmol new file mode 120000 index 0000000000..ebbe325d24 --- /dev/null +++ b/unittest/commands/data.fourmol @@ -0,0 +1 @@ +../force-styles/tests/data.fourmol \ No newline at end of file diff --git a/unittest/commands/in.fourmol b/unittest/commands/in.fourmol new file mode 120000 index 0000000000..cc47b5adb9 --- /dev/null +++ b/unittest/commands/in.fourmol @@ -0,0 +1 @@ +../force-styles/tests/in.fourmol \ No newline at end of file diff --git a/unittest/commands/test_reset_ids.cpp b/unittest/commands/test_reset_ids.cpp new file mode 100644 index 0000000000..f6570dd4d5 --- /dev/null +++ b/unittest/commands/test_reset_ids.cpp @@ -0,0 +1,562 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "atom.h" +#include "fmt/format.h" +#include "info.h" +#include "input.h" +#include "lammps.h" +#include "output.h" +#include "update.h" +#include "utils.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include +#include + +// whether to print verbose output (i.e. not capturing LAMMPS screen output). +bool verbose = false; + +using LAMMPS_NS::utils::split_words; + +namespace LAMMPS_NS { +using ::testing::MatchesRegex; + +#define GETIDX(i) lmp->atom->map(i) + +#define TEST_FAILURE(...) \ + if (Info::has_exceptions()) { \ + ASSERT_ANY_THROW({__VA_ARGS__}); \ + } else { \ + ASSERT_DEATH({__VA_ARGS__}, ""); \ + } + +#define STRINGIFY(val) XSTR(val) +#define XSTR(val) #val + +class ResetIDsTest : public ::testing::Test { +protected: + LAMMPS *lmp; + + void SetUp() override + { + const char *args[] = {"ResetIDsTest", "-log", "none", "-nocite", "-echo", "screen"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); + Info *info = new Info(lmp); + if (info->has_style("atom", "full")) { + lmp->input->one("variable input_dir index " STRINGIFY(TEST_INPUT_FOLDER)); + lmp->input->one("include ${input_dir}/in.fourmol"); + } + delete info; + if (!verbose) ::testing::internal::GetCapturedStdout(); + } + + void TearDown() override + { + if (!verbose) ::testing::internal::CaptureStdout(); + delete lmp; + if (!verbose) ::testing::internal::GetCapturedStdout(); + } +}; + +TEST_F(ResetIDsTest, MolIDAll) +{ + if (lmp->atom->natoms == 0) GTEST_SKIP(); + + auto molid = lmp->atom->molecule; + ASSERT_EQ(molid[GETIDX(1)], 1); + ASSERT_EQ(molid[GETIDX(2)], 1); + ASSERT_EQ(molid[GETIDX(3)], 1); + ASSERT_EQ(molid[GETIDX(4)], 1); + ASSERT_EQ(molid[GETIDX(5)], 1); + ASSERT_EQ(molid[GETIDX(6)], 1); + ASSERT_EQ(molid[GETIDX(7)], 1); + ASSERT_EQ(molid[GETIDX(8)], 2); + ASSERT_EQ(molid[GETIDX(9)], 2); + ASSERT_EQ(molid[GETIDX(10)], 2); + ASSERT_EQ(molid[GETIDX(11)], 2); + ASSERT_EQ(molid[GETIDX(12)], 2); + ASSERT_EQ(molid[GETIDX(13)], 2); + ASSERT_EQ(molid[GETIDX(14)], 2); + ASSERT_EQ(molid[GETIDX(15)], 2); + ASSERT_EQ(molid[GETIDX(16)], 2); + ASSERT_EQ(molid[GETIDX(17)], 2); + ASSERT_EQ(molid[GETIDX(18)], 3); + ASSERT_EQ(molid[GETIDX(19)], 3); + ASSERT_EQ(molid[GETIDX(20)], 3); + ASSERT_EQ(molid[GETIDX(21)], 4); + ASSERT_EQ(molid[GETIDX(22)], 4); + ASSERT_EQ(molid[GETIDX(23)], 4); + ASSERT_EQ(molid[GETIDX(24)], 5); + ASSERT_EQ(molid[GETIDX(25)], 5); + ASSERT_EQ(molid[GETIDX(26)], 5); + ASSERT_EQ(molid[GETIDX(27)], 6); + ASSERT_EQ(molid[GETIDX(28)], 6); + ASSERT_EQ(molid[GETIDX(29)], 6); + + // the original data file has two different molecule IDs + // for two residues of the same molecule/fragment. + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_mol_ids all"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_EQ(molid[GETIDX(1)], 1); + ASSERT_EQ(molid[GETIDX(2)], 1); + ASSERT_EQ(molid[GETIDX(3)], 1); + ASSERT_EQ(molid[GETIDX(4)], 1); + ASSERT_EQ(molid[GETIDX(5)], 1); + ASSERT_EQ(molid[GETIDX(6)], 1); + ASSERT_EQ(molid[GETIDX(7)], 1); + ASSERT_EQ(molid[GETIDX(8)], 1); + ASSERT_EQ(molid[GETIDX(9)], 1); + ASSERT_EQ(molid[GETIDX(10)], 1); + ASSERT_EQ(molid[GETIDX(11)], 1); + ASSERT_EQ(molid[GETIDX(12)], 1); + ASSERT_EQ(molid[GETIDX(13)], 1); + ASSERT_EQ(molid[GETIDX(14)], 1); + ASSERT_EQ(molid[GETIDX(15)], 1); + ASSERT_EQ(molid[GETIDX(16)], 1); + ASSERT_EQ(molid[GETIDX(17)], 1); + ASSERT_EQ(molid[GETIDX(18)], 2); + ASSERT_EQ(molid[GETIDX(19)], 2); + ASSERT_EQ(molid[GETIDX(20)], 2); + ASSERT_EQ(molid[GETIDX(21)], 3); + ASSERT_EQ(molid[GETIDX(22)], 3); + ASSERT_EQ(molid[GETIDX(23)], 3); + ASSERT_EQ(molid[GETIDX(24)], 4); + ASSERT_EQ(molid[GETIDX(25)], 4); + ASSERT_EQ(molid[GETIDX(26)], 4); + ASSERT_EQ(molid[GETIDX(27)], 5); + ASSERT_EQ(molid[GETIDX(28)], 5); + ASSERT_EQ(molid[GETIDX(29)], 5); +} + +TEST_F(ResetIDsTest, DeletePlusAtomID) +{ + if (lmp->atom->natoms == 0) GTEST_SKIP(); + + auto molid = lmp->atom->molecule; + + // delete two water molecules + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("group allwater molecule 3:6"); + lmp->input->one("group twowater molecule 4:6:2"); + lmp->input->one("delete_atoms group twowater compress no bond yes"); + lmp->input->one("reset_mol_ids all"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->atom->natoms, 23); + ASSERT_EQ(lmp->atom->map_tag_max, 26); + + ASSERT_EQ(molid[GETIDX(1)], 1); + ASSERT_EQ(molid[GETIDX(2)], 1); + ASSERT_EQ(molid[GETIDX(3)], 1); + ASSERT_EQ(molid[GETIDX(4)], 1); + ASSERT_EQ(molid[GETIDX(5)], 1); + ASSERT_EQ(molid[GETIDX(6)], 1); + ASSERT_EQ(molid[GETIDX(7)], 1); + ASSERT_EQ(molid[GETIDX(8)], 1); + ASSERT_EQ(molid[GETIDX(9)], 1); + ASSERT_EQ(molid[GETIDX(10)], 1); + ASSERT_EQ(molid[GETIDX(11)], 1); + ASSERT_EQ(molid[GETIDX(12)], 1); + ASSERT_EQ(molid[GETIDX(13)], 1); + ASSERT_EQ(molid[GETIDX(14)], 1); + ASSERT_EQ(molid[GETIDX(15)], 1); + ASSERT_EQ(molid[GETIDX(16)], 1); + ASSERT_EQ(molid[GETIDX(17)], 1); + ASSERT_EQ(molid[GETIDX(18)], 2); + ASSERT_EQ(molid[GETIDX(19)], 2); + ASSERT_EQ(molid[GETIDX(20)], 2); + ASSERT_EQ(molid[GETIDX(24)], 3); + ASSERT_EQ(molid[GETIDX(25)], 3); + ASSERT_EQ(molid[GETIDX(26)], 3); + + // now also check and reset the atom ids + + ASSERT_GE(GETIDX(1), 0); + ASSERT_GE(GETIDX(2), 0); + ASSERT_GE(GETIDX(3), 0); + ASSERT_GE(GETIDX(4), 0); + ASSERT_GE(GETIDX(5), 0); + ASSERT_GE(GETIDX(6), 0); + ASSERT_GE(GETIDX(7), 0); + ASSERT_GE(GETIDX(8), 0); + ASSERT_GE(GETIDX(9), 0); + ASSERT_GE(GETIDX(10), 0); + ASSERT_GE(GETIDX(11), 0); + ASSERT_GE(GETIDX(12), 0); + ASSERT_GE(GETIDX(13), 0); + ASSERT_GE(GETIDX(14), 0); + ASSERT_GE(GETIDX(15), 0); + ASSERT_GE(GETIDX(16), 0); + ASSERT_GE(GETIDX(17), 0); + ASSERT_GE(GETIDX(18), 0); + ASSERT_GE(GETIDX(19), 0); + ASSERT_GE(GETIDX(20), 0); + ASSERT_EQ(GETIDX(21), -1); + ASSERT_EQ(GETIDX(22), -1); + ASSERT_EQ(GETIDX(23), -1); + ASSERT_GE(GETIDX(24), 0); + ASSERT_GE(GETIDX(25), 0); + ASSERT_GE(GETIDX(26), 0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_atom_ids"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_EQ(lmp->atom->map_tag_max, 23); + for (int i = 1; i <= 23; ++i) + ASSERT_GE(GETIDX(i), 0); +} + +TEST_F(ResetIDsTest, PartialOffset) +{ + if (lmp->atom->natoms == 0) GTEST_SKIP(); + + auto molid = lmp->atom->molecule; + + // delete two water molecules + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("group allwater molecule 3:6"); + lmp->input->one("group nowater subtract all allwater"); + lmp->input->one("reset_mol_ids allwater offset 4"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->atom->natoms, 29); + ASSERT_EQ(lmp->atom->map_tag_max, 29); + + ASSERT_EQ(molid[GETIDX(1)], 1); + ASSERT_EQ(molid[GETIDX(2)], 1); + ASSERT_EQ(molid[GETIDX(3)], 1); + ASSERT_EQ(molid[GETIDX(4)], 1); + ASSERT_EQ(molid[GETIDX(5)], 1); + ASSERT_EQ(molid[GETIDX(6)], 1); + ASSERT_EQ(molid[GETIDX(7)], 1); + ASSERT_EQ(molid[GETIDX(8)], 2); + ASSERT_EQ(molid[GETIDX(9)], 2); + ASSERT_EQ(molid[GETIDX(10)], 2); + ASSERT_EQ(molid[GETIDX(11)], 2); + ASSERT_EQ(molid[GETIDX(12)], 2); + ASSERT_EQ(molid[GETIDX(13)], 2); + ASSERT_EQ(molid[GETIDX(14)], 2); + ASSERT_EQ(molid[GETIDX(15)], 2); + ASSERT_EQ(molid[GETIDX(16)], 2); + ASSERT_EQ(molid[GETIDX(17)], 2); + ASSERT_EQ(molid[GETIDX(18)], 5); + ASSERT_EQ(molid[GETIDX(19)], 5); + ASSERT_EQ(molid[GETIDX(20)], 5); + ASSERT_EQ(molid[GETIDX(21)], 6); + ASSERT_EQ(molid[GETIDX(22)], 6); + ASSERT_EQ(molid[GETIDX(23)], 6); + ASSERT_EQ(molid[GETIDX(24)], 7); + ASSERT_EQ(molid[GETIDX(25)], 7); + ASSERT_EQ(molid[GETIDX(26)], 7); + ASSERT_EQ(molid[GETIDX(27)], 8); + ASSERT_EQ(molid[GETIDX(28)], 8); + ASSERT_EQ(molid[GETIDX(29)], 8); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_mol_ids nowater offset 0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_EQ(molid[GETIDX(1)], 1); + ASSERT_EQ(molid[GETIDX(2)], 1); + ASSERT_EQ(molid[GETIDX(3)], 1); + ASSERT_EQ(molid[GETIDX(4)], 1); + ASSERT_EQ(molid[GETIDX(5)], 1); + ASSERT_EQ(molid[GETIDX(6)], 1); + ASSERT_EQ(molid[GETIDX(7)], 1); + ASSERT_EQ(molid[GETIDX(8)], 1); + ASSERT_EQ(molid[GETIDX(9)], 1); + ASSERT_EQ(molid[GETIDX(10)], 1); + ASSERT_EQ(molid[GETIDX(11)], 1); + ASSERT_EQ(molid[GETIDX(12)], 1); + ASSERT_EQ(molid[GETIDX(13)], 1); + ASSERT_EQ(molid[GETIDX(14)], 1); + ASSERT_EQ(molid[GETIDX(15)], 1); + ASSERT_EQ(molid[GETIDX(16)], 1); + ASSERT_EQ(molid[GETIDX(17)], 1); + ASSERT_EQ(molid[GETIDX(18)], 5); + ASSERT_EQ(molid[GETIDX(19)], 5); + ASSERT_EQ(molid[GETIDX(20)], 5); + ASSERT_EQ(molid[GETIDX(21)], 6); + ASSERT_EQ(molid[GETIDX(22)], 6); + ASSERT_EQ(molid[GETIDX(23)], 6); + ASSERT_EQ(molid[GETIDX(24)], 7); + ASSERT_EQ(molid[GETIDX(25)], 7); + ASSERT_EQ(molid[GETIDX(26)], 7); + ASSERT_EQ(molid[GETIDX(27)], 8); + ASSERT_EQ(molid[GETIDX(28)], 8); + ASSERT_EQ(molid[GETIDX(29)], 8); +} + +TEST_F(ResetIDsTest, DeleteAdd) +{ + if (lmp->atom->natoms == 0) GTEST_SKIP(); + + auto molid = lmp->atom->molecule; + + // delete two water molecules + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("group allwater molecule 3:6"); + lmp->input->one("group twowater molecule 4:6:2"); + lmp->input->one("group nowater subtract all allwater"); + lmp->input->one("delete_atoms group twowater compress no bond yes mol yes"); + lmp->input->one("reset_mol_ids allwater"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->atom->natoms, 23); + ASSERT_EQ(lmp->atom->map_tag_max, 26); + + ASSERT_EQ(molid[GETIDX(1)], 1); + ASSERT_EQ(molid[GETIDX(2)], 1); + ASSERT_EQ(molid[GETIDX(3)], 1); + ASSERT_EQ(molid[GETIDX(4)], 1); + ASSERT_EQ(molid[GETIDX(5)], 1); + ASSERT_EQ(molid[GETIDX(6)], 1); + ASSERT_EQ(molid[GETIDX(7)], 1); + ASSERT_EQ(molid[GETIDX(8)], 2); + ASSERT_EQ(molid[GETIDX(9)], 2); + ASSERT_EQ(molid[GETIDX(10)], 2); + ASSERT_EQ(molid[GETIDX(11)], 2); + ASSERT_EQ(molid[GETIDX(12)], 2); + ASSERT_EQ(molid[GETIDX(13)], 2); + ASSERT_EQ(molid[GETIDX(14)], 2); + ASSERT_EQ(molid[GETIDX(15)], 2); + ASSERT_EQ(molid[GETIDX(16)], 2); + ASSERT_EQ(molid[GETIDX(17)], 2); + ASSERT_EQ(molid[GETIDX(18)], 3); + ASSERT_EQ(molid[GETIDX(19)], 3); + ASSERT_EQ(molid[GETIDX(20)], 3); + ASSERT_EQ(molid[GETIDX(24)], 4); + ASSERT_EQ(molid[GETIDX(25)], 4); + ASSERT_EQ(molid[GETIDX(26)], 4); + + // now also check and reset the atom ids + + ASSERT_GE(GETIDX(1), 0); + ASSERT_GE(GETIDX(2), 0); + ASSERT_GE(GETIDX(3), 0); + ASSERT_GE(GETIDX(4), 0); + ASSERT_GE(GETIDX(5), 0); + ASSERT_GE(GETIDX(6), 0); + ASSERT_GE(GETIDX(7), 0); + ASSERT_GE(GETIDX(8), 0); + ASSERT_GE(GETIDX(9), 0); + ASSERT_GE(GETIDX(10), 0); + ASSERT_GE(GETIDX(11), 0); + ASSERT_GE(GETIDX(12), 0); + ASSERT_GE(GETIDX(13), 0); + ASSERT_GE(GETIDX(14), 0); + ASSERT_GE(GETIDX(15), 0); + ASSERT_GE(GETIDX(16), 0); + ASSERT_GE(GETIDX(17), 0); + ASSERT_GE(GETIDX(18), 0); + ASSERT_GE(GETIDX(19), 0); + ASSERT_GE(GETIDX(20), 0); + ASSERT_EQ(GETIDX(21), -1); + ASSERT_EQ(GETIDX(22), -1); + ASSERT_EQ(GETIDX(23), -1); + ASSERT_GE(GETIDX(24), 0); + ASSERT_GE(GETIDX(25), 0); + ASSERT_GE(GETIDX(26), 0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_atom_ids sort yes"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_EQ(lmp->atom->map_tag_max, 23); + for (int i = 1; i <= 23; ++i) + ASSERT_GE(GETIDX(i), 0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_mol_ids nowater offset 1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_EQ(molid[GETIDX(1)], 2); + ASSERT_EQ(molid[GETIDX(2)], 2); + ASSERT_EQ(molid[GETIDX(3)], 2); + ASSERT_EQ(molid[GETIDX(4)], 2); + ASSERT_EQ(molid[GETIDX(5)], 2); + ASSERT_EQ(molid[GETIDX(6)], 2); + ASSERT_EQ(molid[GETIDX(7)], 2); + ASSERT_EQ(molid[GETIDX(8)], 2); + ASSERT_EQ(molid[GETIDX(9)], 2); + ASSERT_EQ(molid[GETIDX(10)], 2); + ASSERT_EQ(molid[GETIDX(11)], 2); + ASSERT_EQ(molid[GETIDX(12)], 2); + ASSERT_EQ(molid[GETIDX(13)], 3); + ASSERT_EQ(molid[GETIDX(14)], 3); + ASSERT_EQ(molid[GETIDX(15)], 3); + ASSERT_EQ(molid[GETIDX(16)], 2); + ASSERT_EQ(molid[GETIDX(17)], 2); + ASSERT_EQ(molid[GETIDX(18)], 2); + ASSERT_EQ(molid[GETIDX(19)], 2); + ASSERT_EQ(molid[GETIDX(20)], 2); + ASSERT_EQ(molid[GETIDX(21)], 4); + ASSERT_EQ(molid[GETIDX(22)], 4); + ASSERT_EQ(molid[GETIDX(23)], 4); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("create_atoms 1 single 0.0 0.0 0.0"); + lmp->input->one("create_atoms 2 single 1.0 0.0 0.0"); + lmp->input->one("create_atoms 3 single 2.0 0.0 0.0"); + lmp->input->one("create_atoms 4 single 3.0 0.0 0.0"); + lmp->input->one("reset_mol_ids all single yes"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->atom->natoms, 27); + ASSERT_EQ(lmp->atom->map_tag_max, 27); + + ASSERT_EQ(molid[GETIDX(21)], 3); + ASSERT_EQ(molid[GETIDX(22)], 3); + ASSERT_EQ(molid[GETIDX(23)], 3); + ASSERT_EQ(molid[GETIDX(24)], 4); + ASSERT_EQ(molid[GETIDX(25)], 5); + ASSERT_EQ(molid[GETIDX(26)], 6); + ASSERT_EQ(molid[GETIDX(27)], 7); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_mol_ids all single no"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_EQ(molid[GETIDX(21)], 3); + ASSERT_EQ(molid[GETIDX(22)], 3); + ASSERT_EQ(molid[GETIDX(23)], 3); + ASSERT_EQ(molid[GETIDX(24)], 0); + ASSERT_EQ(molid[GETIDX(25)], 0); + ASSERT_EQ(molid[GETIDX(26)], 0); + ASSERT_EQ(molid[GETIDX(27)], 0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_mol_ids all compress no single yes"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_EQ(molid[GETIDX(21)], 21); + ASSERT_EQ(molid[GETIDX(22)], 21); + ASSERT_EQ(molid[GETIDX(23)], 21); + ASSERT_EQ(molid[GETIDX(24)], 24); + ASSERT_EQ(molid[GETIDX(25)], 25); + ASSERT_EQ(molid[GETIDX(26)], 26); + ASSERT_EQ(molid[GETIDX(27)], 27); +} + +TEST_F(ResetIDsTest, DeathTests) +{ + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_mol_ids");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal reset_mol_ids command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_mol_ids all offset 1 1");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal reset_mol_ids command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_mol_ids all offset -2");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal reset_mol_ids command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_mol_ids all offset xxx");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR on proc 0: Expected integer.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_mol_ids all compress yes single no offset xxx");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR on proc 0: Expected integer.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_mol_ids all offset");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal reset_mol_ids command.*")); + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_mol_ids all compress");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal reset_mol_ids command.*")); + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_mol_ids all compress xxx");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal reset_mol_ids command.*")); + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_mol_ids all single");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal reset_mol_ids command.*")); + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_mol_ids all single xxx");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal reset_mol_ids command.*")); +} + +TEST(ResetMolIds, CMDFail) +{ + LAMMPS *lmp; + const char *args[] = {"ResetIDsTest", "-log", "none", "-nocite", "-echo", "screen"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_mol_ids all");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Reset_mol_ids command before.*")); + + ::testing::internal::CaptureStdout(); + lmp->input->one("atom_modify id no"); + lmp->input->one("region box block 0 1 0 1 0 1"); + lmp->input->one("create_box 1 box"); + TEST_FAILURE(lmp->input->one("reset_mol_ids all");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Cannot use reset_mol_ids unl.*")); + + ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("region box block 0 1 0 1 0 1"); + lmp->input->one("create_box 1 box"); + TEST_FAILURE(lmp->input->one("reset_mol_ids all");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Can only use reset_mol_ids.*")); + + if (!verbose) ::testing::internal::CaptureStdout(); + delete lmp; + if (!verbose) ::testing::internal::GetCapturedStdout(); +}; + +} // namespace LAMMPS_NS + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index d425bb1555..eeb07dc0de 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -11,8 +11,12 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "fmt/format.h" +#include "info.h" #include "input.h" #include "lammps.h" +#include "output.h" +#include "update.h" #include "utils.h" #include "gmock/gmock.h" #include "gtest/gtest.h" @@ -29,7 +33,16 @@ bool verbose = false; using LAMMPS_NS::utils::split_words; namespace LAMMPS_NS { -using ::testing::Eq; +using ::testing::ExitedWithCode; +using ::testing::MatchesRegex; +using ::testing::StrEq; + +#define TEST_FAILURE(...) \ + if (Info::has_exceptions()) { \ + ASSERT_ANY_THROW({__VA_ARGS__}); \ + } else { \ + ASSERT_DEATH({__VA_ARGS__}, ""); \ + } class SimpleCommandsTest : public ::testing::Test { protected: @@ -53,6 +66,14 @@ protected: } }; +TEST_F(SimpleCommandsTest, UnknownCommand) +{ + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("XXX one two three");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Unknown command.*")); +} + TEST_F(SimpleCommandsTest, Echo) { ASSERT_EQ(lmp->input->echo_screen, 1); @@ -81,6 +102,16 @@ TEST_F(SimpleCommandsTest, Echo) if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->input->echo_screen, 0); ASSERT_EQ(lmp->input->echo_log, 1); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("echo");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex("^ERROR: Illegal echo command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("echo xxx");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex("^ERROR: Illegal echo command.*")); } TEST_F(SimpleCommandsTest, Log) @@ -103,7 +134,7 @@ TEST_F(SimpleCommandsTest, Log) in.open("simple_command_test.log"); in >> text; in.close(); - ASSERT_THAT(text, Eq("test1")); + ASSERT_THAT(text, StrEq("test1")); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("log simple_command_test.log append"); @@ -117,11 +148,218 @@ TEST_F(SimpleCommandsTest, Log) in.open("simple_command_test.log"); in >> text; - ASSERT_THAT(text, Eq("test1")); + ASSERT_THAT(text, StrEq("test1")); in >> text; - ASSERT_THAT(text, Eq("test2")); + ASSERT_THAT(text, StrEq("test2")); in.close(); remove("simple_command_test.log"); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("log");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal log command.*")); +} + +TEST_F(SimpleCommandsTest, Quit) +{ + ::testing::internal::CaptureStdout(); + lmp->input->one("echo none"); + TEST_FAILURE(lmp->input->one("quit xxx");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Expected integer .*")); + +#if !defined(OMPI_MAJOR_VERSION) // this stalls with OpenMPI. skip. + ASSERT_EXIT(lmp->input->one("quit"), ExitedWithCode(0), ""); + ASSERT_EXIT(lmp->input->one("quit 9"), ExitedWithCode(9), ""); +#endif +} + +TEST_F(SimpleCommandsTest, ResetTimestep) +{ + ASSERT_EQ(lmp->update->ntimestep, 0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_timestep 10"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->update->ntimestep, 10); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_timestep 0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->update->ntimestep, 0); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_timestep -10");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Timestep must be >= 0.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_timestep");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal reset_timestep .*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_timestep 10 10");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal reset_timestep .*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_timestep xxx");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Expected integer .*")); +} + +TEST_F(SimpleCommandsTest, Suffix) +{ + ASSERT_EQ(lmp->suffix_enable, 0); + ASSERT_EQ(lmp->suffix, nullptr); + ASSERT_EQ(lmp->suffix2, nullptr); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("suffix on");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: May only enable suffixes after defining one.*")); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("suffix one"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(lmp->suffix, StrEq("one")); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("suffix hybrid two three"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(lmp->suffix, StrEq("two")); + ASSERT_THAT(lmp->suffix2, StrEq("three")); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("suffix four"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(lmp->suffix, StrEq("four")); + ASSERT_EQ(lmp->suffix2, nullptr); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("suffix off"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->suffix_enable, 0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("suffix on"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->suffix_enable, 1); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("suffix");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal suffix command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("suffix hybrid");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal suffix command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("suffix hybrid one");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal suffix command.*")); +} + +TEST_F(SimpleCommandsTest, Thermo) +{ + ASSERT_EQ(lmp->output->thermo_every, 0); + ASSERT_EQ(lmp->output->var_thermo, nullptr); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("thermo 2"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->output->thermo_every, 2); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("variable step equal logfreq(10,3,10)"); + lmp->input->one("thermo v_step"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(lmp->output->var_thermo, StrEq("step")); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("thermo 10"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->output->thermo_every, 10); + ASSERT_EQ(lmp->output->var_thermo, nullptr); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("thermo");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal thermo command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("thermo -1");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal thermo command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("thermo xxx");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Expected integer.*")); +} + +TEST_F(SimpleCommandsTest, TimeStep) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("timestep 1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->update->dt, 1.0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("timestep 0.1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->update->dt, 0.1); + + // zero timestep is legal and works (atoms don't move) + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("timestep 0.0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->update->dt, 0.0); + + // negative timestep also creates a viable MD. + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("timestep -0.1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->update->dt, -0.1); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("timestep");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal timestep command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("timestep xxx");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Expected floating point.*")); +} + +TEST_F(SimpleCommandsTest, Units) +{ + const char *names[] = {"lj", "real", "metal", "si", "cgs", "electron", "micro", "nano"}; + const double dt[] = {0.005, 1.0, 0.001, 1.0e-8, 1.0e-8, 0.001, 2.0, 0.00045}; + std::size_t num = sizeof(names) / sizeof(const char *); + ASSERT_EQ(num, sizeof(dt) / sizeof(double)); + + ASSERT_THAT(lmp->update->unit_style, StrEq("lj")); + for (int i = 0; i < num; ++i) { + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one(fmt::format("units {}", names[i])); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(lmp->update->unit_style, StrEq(names[i])); + ASSERT_EQ(lmp->update->dt, dt[i]); + } + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(lmp->update->unit_style, StrEq("lj")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("units unknown");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal units command.*")); } } // namespace LAMMPS_NS diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index f68f58cd48..14a53f4e3e 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -7,7 +7,7 @@ endif() set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests) add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp) -target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER}) +target_compile_definitions(style_tests PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER}) target_include_directories(style_tests PRIVATE ${LAMMPS_SOURCE_DIR}) target_link_libraries(style_tests PUBLIC GTest::GTest GTest::GMock Yaml::Yaml) if(BUILD_MPI) @@ -30,14 +30,21 @@ target_link_libraries(test_error_stats PRIVATE GTest::GTestMain GTest::GTest) add_test(NAME ErrorStats COMMAND test_error_stats) # pair style tester -add_executable(pair_style pair_style.cpp) -target_link_libraries(pair_style PRIVATE lammps style_tests) +add_executable(test_pair_style test_pair_style.cpp) +target_link_libraries(test_pair_style PRIVATE lammps style_tests) +if(FFT_SINGLE) + target_compile_definitions(test_pair_style PRIVATE -DFFT_SINGLE) +endif() # tests for a molecular systems and related pair styles file(GLOB MOL_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/mol-pair-*.yaml) +# cannot test MSM with single precision data +if (FFT_SINGLE) + list(FILTER MOL_PAIR_TESTS EXCLUDE REGEX "msm") +endif() foreach(TEST ${MOL_PAIR_TESTS}) string(REGEX REPLACE "^.*mol-pair-(.*)\.yaml" "MolPairStyle:\\1" TNAME ${TEST}) - add_test(NAME ${TNAME} COMMAND pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") endforeach() @@ -45,7 +52,7 @@ endforeach() file(GLOB ATOMIC_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/atomic-pair-*.yaml) foreach(TEST ${ATOMIC_PAIR_TESTS}) string(REGEX REPLACE "^.*atomic-pair-(.*)\.yaml" "AtomicPairStyle:\\1" TNAME ${TEST}) - add_test(NAME ${TNAME} COMMAND pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") endforeach() @@ -53,28 +60,40 @@ endforeach() file(GLOB MANYBODY_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/manybody-pair-*.yaml) foreach(TEST ${MANYBODY_PAIR_TESTS}) string(REGEX REPLACE "^.*manybody-pair-(.*)\.yaml" "ManybodyPairStyle:\\1" TNAME ${TEST}) - add_test(NAME ${TNAME} COMMAND pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") endforeach() # bond style tester -add_executable(bond_style bond_style.cpp) -target_link_libraries(bond_style PRIVATE lammps style_tests) +add_executable(test_bond_style test_bond_style.cpp) +target_link_libraries(test_bond_style PRIVATE lammps style_tests) file(GLOB BOND_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/bond-*.yaml) foreach(TEST ${BOND_TESTS}) string(REGEX REPLACE "^.*bond-(.*)\.yaml" "BondStyle:\\1" TNAME ${TEST}) - add_test(NAME ${TNAME} COMMAND bond_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + add_test(NAME ${TNAME} COMMAND test_bond_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") endforeach() # angle style tester -add_executable(angle_style angle_style.cpp) -target_link_libraries(angle_style PRIVATE lammps style_tests) +add_executable(test_angle_style test_angle_style.cpp) +target_link_libraries(test_angle_style PRIVATE lammps style_tests) file(GLOB ANGLE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/angle-*.yaml) foreach(TEST ${ANGLE_TESTS}) string(REGEX REPLACE "^.*angle-(.*)\.yaml" "AngleStyle:\\1" TNAME ${TEST}) - add_test(NAME ${TNAME} COMMAND angle_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + add_test(NAME ${TNAME} COMMAND test_angle_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") +endforeach() + +# kspace style tester, currently uses the pair style tool +file(GLOB KSPACE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/kspace-*.yaml) +# cannot test MSM with single precision data +if (FFT_SINGLE) + list(FILTER KSPACE_TESTS EXCLUDE REGEX "msm") +endif() +foreach(TEST ${KSPACE_TESTS}) + string(REGEX REPLACE "^.*kspace-(.*)\.yaml" "KSpaceStyle:\\1" TNAME ${TEST}) + add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") endforeach() diff --git a/unittest/force-styles/angle_style.cpp b/unittest/force-styles/test_angle_style.cpp similarity index 93% rename from unittest/force-styles/angle_style.cpp rename to unittest/force-styles/test_angle_style.cpp index dd4588fa74..9e75536b8b 100644 --- a/unittest/force-styles/angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -26,6 +26,7 @@ #include "angle.h" #include "atom.h" #include "compute.h" +#include "fmt/format.h" #include "force.h" #include "info.h" #include "input.h" @@ -40,7 +41,6 @@ #include #include -#include #include #include #include @@ -230,9 +230,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) return; } - const int natoms = lmp->atom->natoms; - const int bufsize = 256; - char buf[bufsize]; + const int natoms = lmp->atom->natoms; std::string block(""); YamlWriter writer(outfile); @@ -284,20 +282,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit_block("angle_coeff", block); // equilibrium angle - std::stringstream eqstr; - eqstr << lmp->atom->nangletypes; - for (int i = 0; i < lmp->atom->nangletypes; ++i) { - eqstr << " " << lmp->force->angle->equilibrium_angle(i + 1); - } - writer.emit("equilibrium", eqstr.str()); + block = fmt::format("{}", lmp->atom->nangletypes); + for (int i = 0; i < lmp->atom->nangletypes; ++i) + block += fmt::format(" {}", lmp->force->angle->equilibrium_angle(i + 1)); + writer.emit("equilibrium", block); // extract block.clear(); - std::stringstream outstr; - for (auto &data : config.extract) { - outstr << data.first << " " << data.second << std::endl; - } - writer.emit_block("extract", outstr.str()); + for (auto data : config.extract) + block += fmt::format("{} {}\n", data.first, data.second); + writer.emit_block("extract", block); // natoms writer.emit("natoms", natoms); @@ -306,19 +300,18 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit("init_energy", lmp->force->angle->energy); // init_stress - double *stress = lmp->force->angle->virial; - snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0], - stress[1], stress[2], stress[3], stress[4], stress[5]); - writer.emit_block("init_stress", buf); + auto stress = lmp->force->angle->virial; + block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], + stress[1], stress[2], stress[3], stress[4], stress[5]); + writer.emit_block("init_stress", block); // init_forces block.clear(); - double **f = lmp->atom->f; - tagint *tag = lmp->atom->tag; - for (int i = 0; i < natoms; ++i) { - snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1], - f[i][2]); - block += buf; + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + for (int i = 1; i <= natoms; ++i) { + const int j = lmp->atom->map(i); + block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); } writer.emit_block("init_forces", block); @@ -330,17 +323,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // run_stress stress = lmp->force->angle->virial; - snprintf(buf, bufsize, "% 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", buf); + 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); block.clear(); f = lmp->atom->f; tag = lmp->atom->tag; - for (int i = 0; i < natoms; ++i) { - snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1], - f[i][2]); - block += buf; + for (int i = 1; i <= natoms; ++i) { + const int j = lmp->atom->map(i); + block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); } writer.emit_block("run_forces", block); @@ -378,8 +370,9 @@ TEST(AngleStyle, plain) ASSERT_EQ(lmp->atom->natoms, nlocal); double epsilon = test_config.epsilon; - double **f = lmp->atom->f; - tagint *tag = lmp->atom->tag; + + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; ErrorStats stats; stats.reset(); const std::vector &f_ref = test_config.init_forces; @@ -391,8 +384,8 @@ TEST(AngleStyle, plain) } if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl; - Angle *angle = lmp->force->angle; - double *stress = angle->virial; + auto angle = lmp->force->angle; + auto stress = angle->virial; stats.reset(); EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon); EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon); @@ -410,8 +403,10 @@ TEST(AngleStyle, plain) run_lammps(lmp); if (!verbose) ::testing::internal::GetCapturedStdout(); - f = lmp->atom->f; - stress = angle->virial; + f = lmp->atom->f; + tag = lmp->atom->tag; + stress = angle->virial; + const std::vector &f_run = test_config.run_forces; ASSERT_EQ(nlocal + 1, f_run.size()); stats.reset(); @@ -477,6 +472,7 @@ TEST(AngleStyle, plain) if (!verbose) ::testing::internal::GetCapturedStdout(); f = lmp->atom->f; + tag = lmp->atom->tag; stress = angle->virial; stats.reset(); for (int i = 0; i < nlocal; ++i) { @@ -601,9 +597,11 @@ TEST(AngleStyle, omp) ASSERT_EQ(lmp->atom->natoms, nlocal); // relax error a bit for USER-OMP package - double epsilon = 5.0 * test_config.epsilon; - double **f = lmp->atom->f; - tagint *tag = lmp->atom->tag; + double epsilon = 5.0 * test_config.epsilon; + + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + const std::vector &f_ref = test_config.init_forces; ErrorStats stats; stats.reset(); @@ -614,8 +612,8 @@ TEST(AngleStyle, omp) } if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl; - Angle *angle = lmp->force->angle; - double *stress = angle->virial; + auto angle = lmp->force->angle; + auto stress = angle->virial; stats.reset(); EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon); @@ -634,8 +632,10 @@ TEST(AngleStyle, omp) run_lammps(lmp); if (!verbose) ::testing::internal::GetCapturedStdout(); - f = lmp->atom->f; - stress = angle->virial; + f = lmp->atom->f; + tag = lmp->atom->tag; + stress = angle->virial; + const std::vector &f_run = test_config.run_forces; ASSERT_EQ(nlocal + 1, f_run.size()); stats.reset(); @@ -703,7 +703,8 @@ TEST(AngleStyle, omp) run_lammps(lmp); if (!verbose) ::testing::internal::GetCapturedStdout(); - f = lmp->atom->f; + f = lmp->atom->f; + tag = lmp->atom->tag; stats.reset(); for (int i = 0; i < nlocal; ++i) { EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon); @@ -797,14 +798,9 @@ TEST(AngleStyle, single) command("atom_modify map array"); command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box"); - char buf[10]; - std::string cmd("create_box 1 box"); - cmd += " angle/types "; - snprintf(buf, 10, "%d", nangletypes); - cmd += buf; - cmd += " extra/angle/per/atom 2"; - cmd += " extra/special/per/atom 2"; - command(cmd); + command(fmt::format("create_box 1 box angle/types {} " + "extra/angle/per/atom 2 extra/special/per/atom 2", + nangletypes)); command("pair_style zero 8.0"); command("pair_coeff * *"); diff --git a/unittest/force-styles/bond_style.cpp b/unittest/force-styles/test_bond_style.cpp similarity index 93% rename from unittest/force-styles/bond_style.cpp rename to unittest/force-styles/test_bond_style.cpp index 7ba4a08705..77a9fa98aa 100644 --- a/unittest/force-styles/bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -26,6 +26,7 @@ #include "atom.h" #include "bond.h" #include "compute.h" +#include "fmt/format.h" #include "force.h" #include "info.h" #include "input.h" @@ -40,7 +41,6 @@ #include #include -#include #include #include #include @@ -230,9 +230,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) return; } - const int natoms = lmp->atom->natoms; - const int bufsize = 256; - char buf[bufsize]; + const int natoms = lmp->atom->natoms; std::string block(""); YamlWriter writer(outfile); @@ -284,20 +282,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit_block("bond_coeff", block); // equilibrium distance - std::stringstream eqstr; - eqstr << lmp->atom->nbondtypes; - for (int i = 0; i < lmp->atom->nbondtypes; ++i) { - eqstr << " " << lmp->force->bond->equilibrium_distance(i + 1); - } - writer.emit("equilibrium", eqstr.str()); + block = fmt::format("{}", lmp->atom->nbondtypes); + for (int i = 0; i < lmp->atom->nbondtypes; ++i) + block += fmt::format(" {}", lmp->force->bond->equilibrium_distance(i + 1)); + writer.emit("equilibrium", block); // extract block.clear(); - std::stringstream outstr; - for (auto &data : config.extract) { - outstr << data.first << " " << data.second << std::endl; - } - writer.emit_block("extract", outstr.str()); + for (auto data : config.extract) + block += fmt::format("{} {}\n", data.first, data.second); + writer.emit_block("extract", block); // natoms writer.emit("natoms", natoms); @@ -306,19 +300,18 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit("init_energy", lmp->force->bond->energy); // init_stress - double *stress = lmp->force->bond->virial; - snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0], - stress[1], stress[2], stress[3], stress[4], stress[5]); - writer.emit_block("init_stress", buf); + auto stress = lmp->force->bond->virial; + block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], + stress[1], stress[2], stress[3], stress[4], stress[5]); + writer.emit_block("init_stress", block); // init_forces block.clear(); - double **f = lmp->atom->f; - tagint *tag = lmp->atom->tag; - for (int i = 0; i < natoms; ++i) { - snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1], - f[i][2]); - block += buf; + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + for (int i = 1; i <= natoms; ++i) { + const int j = lmp->atom->map(i); + block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); } writer.emit_block("init_forces", block); @@ -330,17 +323,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // run_stress stress = lmp->force->bond->virial; - snprintf(buf, bufsize, "% 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", buf); + 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); block.clear(); f = lmp->atom->f; tag = lmp->atom->tag; - for (int i = 0; i < natoms; ++i) { - snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1], - f[i][2]); - block += buf; + for (int i = 1; i <= natoms; ++i) { + const int j = lmp->atom->map(i); + block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); } writer.emit_block("run_forces", block); @@ -378,8 +370,9 @@ TEST(BondStyle, plain) ASSERT_EQ(lmp->atom->natoms, nlocal); double epsilon = test_config.epsilon; - double **f = lmp->atom->f; - tagint *tag = lmp->atom->tag; + + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; ErrorStats stats; stats.reset(); const std::vector &f_ref = test_config.init_forces; @@ -391,8 +384,8 @@ TEST(BondStyle, plain) } if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl; - Bond *bond = lmp->force->bond; - double *stress = bond->virial; + auto bond = lmp->force->bond; + auto stress = bond->virial; stats.reset(); EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon); EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon); @@ -410,8 +403,10 @@ TEST(BondStyle, plain) run_lammps(lmp); if (!verbose) ::testing::internal::GetCapturedStdout(); - f = lmp->atom->f; - stress = bond->virial; + f = lmp->atom->f; + tag = lmp->atom->tag; + stress = bond->virial; + const std::vector &f_run = test_config.run_forces; ASSERT_EQ(nlocal + 1, f_run.size()); stats.reset(); @@ -477,6 +472,7 @@ TEST(BondStyle, plain) if (!verbose) ::testing::internal::GetCapturedStdout(); f = lmp->atom->f; + tag = lmp->atom->tag; stress = bond->virial; stats.reset(); for (int i = 0; i < nlocal; ++i) { @@ -601,9 +597,11 @@ TEST(BondStyle, omp) ASSERT_EQ(lmp->atom->natoms, nlocal); // relax error a bit for USER-OMP package - double epsilon = 5.0 * test_config.epsilon; - double **f = lmp->atom->f; - tagint *tag = lmp->atom->tag; + double epsilon = 5.0 * test_config.epsilon; + + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + const std::vector &f_ref = test_config.init_forces; ErrorStats stats; stats.reset(); @@ -614,8 +612,8 @@ TEST(BondStyle, omp) } if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl; - Bond *bond = lmp->force->bond; - double *stress = bond->virial; + auto bond = lmp->force->bond; + auto stress = bond->virial; stats.reset(); EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon); EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon); @@ -633,8 +631,10 @@ TEST(BondStyle, omp) run_lammps(lmp); if (!verbose) ::testing::internal::GetCapturedStdout(); - f = lmp->atom->f; - stress = bond->virial; + f = lmp->atom->f; + tag = lmp->atom->tag; + stress = bond->virial; + const std::vector &f_run = test_config.run_forces; ASSERT_EQ(nlocal + 1, f_run.size()); stats.reset(); @@ -702,7 +702,8 @@ TEST(BondStyle, omp) run_lammps(lmp); if (!verbose) ::testing::internal::GetCapturedStdout(); - f = lmp->atom->f; + f = lmp->atom->f; + tag = lmp->atom->tag; stats.reset(); for (int i = 0; i < nlocal; ++i) { EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon); @@ -796,20 +797,15 @@ TEST(BondStyle, single) command("atom_modify map array"); command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box"); - char buf[10]; - std::string cmd("create_box 1 box"); - cmd += " bond/types "; - snprintf(buf, 10, "%d", nbondtypes); - cmd += buf; - cmd += " extra/bond/per/atom 2"; - cmd += " extra/special/per/atom 2"; - command(cmd); + command(fmt::format("create_box 1 box bond/types {} " + "extra/bond/per/atom 2 extra/special/per/atom 2", + nbondtypes)); command("pair_style zero 8.0"); command("pair_coeff * *"); command("bond_style " + test_config.bond_style); - Bond *bond = lmp->force->bond; + auto bond = lmp->force->bond; for (auto &bond_coeff : test_config.bond_coeff) { command("bond_coeff " + bond_coeff); @@ -1017,9 +1013,10 @@ TEST(BondStyle, extract) } GTEST_SKIP(); } - Bond *bond = lmp->force->bond; - void *ptr = nullptr; - int dim = 0; + + auto bond = lmp->force->bond; + void *ptr = nullptr; + int dim = 0; for (auto extract : test_config.extract) { ptr = bond->extract(extract.first.c_str(), dim); EXPECT_NE(ptr, nullptr); diff --git a/unittest/force-styles/pair_style.cpp b/unittest/force-styles/test_pair_style.cpp similarity index 90% rename from unittest/force-styles/pair_style.cpp rename to unittest/force-styles/test_pair_style.cpp index 9913a5dd2e..6a5da31abd 100644 --- a/unittest/force-styles/pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -25,13 +25,16 @@ #include "atom.h" #include "compute.h" +#include "fmt/format.h" #include "force.h" #include "info.h" #include "input.h" +#include "kspace.h" #include "lammps.h" #include "modify.h" #include "pair.h" #include "universe.h" +#include "utils.h" #include #include @@ -40,7 +43,6 @@ #include #include -#include #include #include #include @@ -62,6 +64,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg) delete_file(cfg.basename + ".data"); delete_file(cfg.basename + "-coeffs.in"); delete lmp; + lmp = nullptr; } LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true) @@ -229,9 +232,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) return; } - const int natoms = lmp->atom->natoms; - const int bufsize = 256; - char buf[bufsize]; + const int natoms = lmp->atom->natoms; std::string block(""); YamlWriter writer(outfile); @@ -250,21 +251,21 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // prerequisites block.clear(); - for (auto prerequisite : config.prerequisites) { + for (auto &prerequisite : config.prerequisites) { block += prerequisite.first + " " + prerequisite.second + "\n"; } writer.emit_block("prerequisites", block); // pre_commands block.clear(); - for (auto command : config.pre_commands) { + for (auto &command : config.pre_commands) { block += command + "\n"; } writer.emit_block("pre_commands", block); // post_commands block.clear(); - for (auto command : config.post_commands) { + for (auto &command : config.post_commands) { block += command + "\n"; } writer.emit_block("post_commands", block); @@ -284,11 +285,9 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // extract block.clear(); - std::stringstream outstr; - for (auto data : config.extract) { - outstr << data.first << " " << data.second << std::endl; - } - writer.emit_block("extract", outstr.str()); + for (auto data : config.extract) + block += fmt::format("{} {}\n", data.first, data.second); + writer.emit_block("extract", block); // natoms writer.emit("natoms", natoms); @@ -300,19 +299,18 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit("init_coul", lmp->force->pair->eng_coul); // init_stress - double *stress = lmp->force->pair->virial; - snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0], - stress[1], stress[2], stress[3], stress[4], stress[5]); - writer.emit_block("init_stress", buf); + auto stress = lmp->force->pair->virial; + block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], + stress[1], stress[2], stress[3], stress[4], stress[5]); + writer.emit_block("init_stress", block); // init_forces block.clear(); - double **f = lmp->atom->f; - tagint *tag = lmp->atom->tag; - for (int i = 0; i < natoms; ++i) { - snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1], - f[i][2]); - block += buf; + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + for (int i = 1; i <= natoms; ++i) { + const int j = lmp->atom->map(i); + block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); } writer.emit_block("init_forces", block); @@ -327,17 +325,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // run_stress stress = lmp->force->pair->virial; - snprintf(buf, bufsize, "% 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", buf); + 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); block.clear(); f = lmp->atom->f; tag = lmp->atom->tag; - for (int i = 0; i < natoms; ++i) { - snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1], - f[i][2]); - block += buf; + for (int i = 1; i <= natoms; ++i) { + const int j = lmp->atom->map(i); + block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); } writer.emit_block("run_forces", block); @@ -361,7 +358,7 @@ TEST(PairStyle, plain) if (!lmp) { std::cerr << "One or more prerequisite styles are not available " "in this LAMMPS configuration:\n"; - for (auto prerequisite : test_config.prerequisites) { + for (auto &prerequisite : test_config.prerequisites) { std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; } GTEST_SKIP(); @@ -375,8 +372,13 @@ TEST(PairStyle, plain) ASSERT_EQ(lmp->atom->natoms, nlocal); double epsilon = test_config.epsilon; - double **f = lmp->atom->f; - tagint *tag = lmp->atom->tag; + // relax test precision when using pppm and single precision FFTs +#if defined(FFT_SINGLE) + if (lmp->force->kspace && lmp->force->kspace->compute_flag) + if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; +#endif + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; ErrorStats stats; stats.reset(); const std::vector &f_ref = test_config.init_forces; @@ -388,8 +390,8 @@ TEST(PairStyle, plain) } if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl; - Pair *pair = lmp->force->pair; - double *stress = pair->virial; + auto pair = lmp->force->pair; + auto stress = pair->virial; stats.reset(); EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon); EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon); @@ -408,8 +410,10 @@ TEST(PairStyle, plain) run_lammps(lmp); if (!verbose) ::testing::internal::GetCapturedStdout(); - f = lmp->atom->f; - stress = pair->virial; + f = lmp->atom->f; + tag = lmp->atom->tag; + stress = pair->virial; + const std::vector &f_run = test_config.run_forces; ASSERT_EQ(nlocal + 1, f_run.size()); stats.reset(); @@ -435,7 +439,9 @@ TEST(PairStyle, plain) double energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon); EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon); - EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon); + // skip comparing per-atom energy with total energy for "kim" + if (std::string("kim") != lmp->force->pair_style) + EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; if (!verbose) ::testing::internal::CaptureStdout(); @@ -477,6 +483,7 @@ TEST(PairStyle, plain) if (!verbose) ::testing::internal::GetCapturedStdout(); f = lmp->atom->f; + tag = lmp->atom->tag; stress = pair->virial; stats.reset(); for (int i = 0; i < nlocal; ++i) { @@ -501,7 +508,9 @@ TEST(PairStyle, plain) energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon); EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon); - EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon); + // skip comparing per-atom energy with total energy for "kim" + if (std::string("kim") != lmp->force->pair_style) + EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; } @@ -632,7 +641,7 @@ TEST(PairStyle, omp) if (!lmp) { std::cerr << "One or more prerequisite styles with /omp suffix\n" "are not available in this LAMMPS configuration:\n"; - for (auto prerequisite : test_config.prerequisites) { + for (auto &prerequisite : test_config.prerequisites) { std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; } GTEST_SKIP(); @@ -646,9 +655,15 @@ TEST(PairStyle, omp) ASSERT_EQ(lmp->atom->natoms, nlocal); // relax error a bit for USER-OMP package - double epsilon = 5.0 * test_config.epsilon; - double **f = lmp->atom->f; - tagint *tag = lmp->atom->tag; + double epsilon = 5.0 * test_config.epsilon; + // relax test precision when using pppm and single precision FFTs +#if defined(FFT_SINGLE) + if (lmp->force->kspace && lmp->force->kspace->compute_flag) + if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; +#endif + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + const std::vector &f_ref = test_config.init_forces; ErrorStats stats; stats.reset(); @@ -659,8 +674,8 @@ TEST(PairStyle, omp) } if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl; - Pair *pair = lmp->force->pair; - double *stress = pair->virial; + auto pair = lmp->force->pair; + auto stress = pair->virial; stats.reset(); EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon); EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon); @@ -679,8 +694,10 @@ TEST(PairStyle, omp) run_lammps(lmp); if (!verbose) ::testing::internal::GetCapturedStdout(); - f = lmp->atom->f; - stress = pair->virial; + f = lmp->atom->f; + stress = pair->virial; + tag = lmp->atom->tag; + const std::vector &f_run = test_config.run_forces; ASSERT_EQ(nlocal + 1, f_run.size()); stats.reset(); @@ -747,7 +764,8 @@ TEST(PairStyle, omp) run_lammps(lmp); if (!verbose) ::testing::internal::GetCapturedStdout(); - f = lmp->atom->f; + f = lmp->atom->f; + tag = lmp->atom->tag; stats.reset(); for (int i = 0; i < nlocal; ++i) { EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon); @@ -812,8 +830,21 @@ TEST(PairStyle, intel) GTEST_SKIP(); } + if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm/disp/intel")) { + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + std::cerr << "Skipping kspace style pppm/disp/intel\n"; + GTEST_SKIP(); + } + // relax error a bit for USER-INTEL package double epsilon = 7.5 * test_config.epsilon; + // relax test precision when using pppm and single precision FFTs +#if defined(FFT_SINGLE) + if (lmp->force->kspace && lmp->force->kspace->compute_flag) + if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; +#endif // we need to relax the epsilon a LOT for tests using long-range // coulomb with tabulation. seems more like mixed precision or a bug @@ -830,8 +861,9 @@ TEST(PairStyle, intel) const int nlocal = lmp->atom->nlocal; ASSERT_EQ(lmp->atom->natoms, nlocal); - double **f = lmp->atom->f; - tagint *tag = lmp->atom->tag; + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + const std::vector &f_ref = test_config.init_forces; ErrorStats stats; stats.reset(); @@ -862,8 +894,10 @@ TEST(PairStyle, intel) run_lammps(lmp); if (!verbose) ::testing::internal::GetCapturedStdout(); - f = lmp->atom->f; - stress = pair->virial; + f = lmp->atom->f; + tag = lmp->atom->tag; + stress = pair->virial; + const std::vector &f_run = test_config.run_forces; ASSERT_EQ(nlocal + 1, f_run.size()); stats.reset(); @@ -932,9 +966,15 @@ TEST(PairStyle, opt) ASSERT_EQ(lmp->atom->natoms, nlocal); // relax error a bit for OPT package - double epsilon = 2.0 * test_config.epsilon; - double **f = lmp->atom->f; - tagint *tag = lmp->atom->tag; + double epsilon = 2.0 * test_config.epsilon; + // relax test precision when using pppm and single precision FFTs +#if defined(FFT_SINGLE) + if (lmp->force->kspace && lmp->force->kspace->compute_flag) + if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; +#endif + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + const std::vector &f_ref = test_config.init_forces; ErrorStats stats; stats.reset(); @@ -966,6 +1006,7 @@ TEST(PairStyle, opt) if (!verbose) ::testing::internal::GetCapturedStdout(); f = lmp->atom->f; + tag = lmp->atom->tag; stress = pair->virial; const std::vector &f_run = test_config.run_forces; ASSERT_EQ(nlocal + 1, f_run.size()); @@ -1018,10 +1059,13 @@ TEST(PairStyle, single) if (!lmp) { std::cerr << "One or more prerequisite styles are not available " "in this LAMMPS configuration:\n"; - for (auto prerequisite : test_config.prerequisites) { + for (auto &prerequisite : test_config.prerequisites) { std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; } test_config.prerequisites.pop_back(); + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); GTEST_SKIP(); } test_config.prerequisites.pop_back(); @@ -1047,6 +1091,14 @@ TEST(PairStyle, single) GTEST_SKIP(); } + if (!pair->compute_flag) { + std::cerr << "Pair style disabled" << std::endl; + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + GTEST_SKIP(); + } + // The single function in EAM is different from what we assume // here, therefore we have to skip testing those pair styles. if ((test_config.pair_style.substr(0, 3) == "eam") || @@ -1089,11 +1141,7 @@ TEST(PairStyle, single) command("atom_modify map array"); command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box"); - char buf[10]; - snprintf(buf, 10, "%d", ntypes); - std::string cmd("create_box "); - cmd += buf; - cmd += " box"; + auto cmd = fmt::format("create_box {} box", ntypes); if (molecular) { cmd += " bond/types 1" " extra/bond/per/atom 1" @@ -1262,9 +1310,18 @@ TEST(PairStyle, extract) } GTEST_SKIP(); } - Pair *pair = lmp->force->pair; - void *ptr = nullptr; - int dim = 0; + + auto pair = lmp->force->pair; + if (!pair->compute_flag) { + std::cerr << "Pair style disabled" << std::endl; + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + GTEST_SKIP(); + } + + void *ptr = nullptr; + int dim = 0; for (auto &extract : test_config.extract) { ptr = pair->extract(extract.first.c_str(), dim); EXPECT_NE(ptr, nullptr); diff --git a/unittest/force-styles/tests/angle-charmm.yaml b/unittest/force-styles/tests/angle-charmm.yaml index 02a6174dc6..c56e3ae6f0 100644 --- a/unittest/force-styles/tests/angle-charmm.yaml +++ b/unittest/force-styles/tests/angle-charmm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:19 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 46.1 111.3 0.0 0.000 3 40.0 120.0 35.0 2.410 4 33.0 108.5 30.0 2.163 -equilibrium: 4 1.92161 1.94255 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 85.4248638845977 init_stress: ! |2- 1.8143089201050887e+02 -4.4008327668528100e+00 1.1809359848490450e+02 1.3470039754098281e+02 9.3127587748087279e+01 2.3868960580224421e+01 init_forces: ! |2 - 21 1.5269813353706816e+00 1.9115283296031365e+00 -5.7126680835892021e+00 - 22 -2.4212822369319898e+01 -1.1732635537541306e+01 -7.1373318326447102e+00 - 23 2.2685841033949217e+01 9.8211072079381694e+00 1.2849999916233912e+01 - 19 -1.8729001948214922e+01 -1.6361947190261777e+01 -3.2134590021289293e+00 - 18 7.0507994374434446e-02 7.3680637947826888e-01 -2.9901987340388825e+00 - 20 1.8658493953840487e+01 1.5625140810783508e+01 6.2036577361678118e+00 - 28 -2.1397316777571888e+01 -6.8536308873550515e+00 -1.0104593869135021e+01 + 1 3.8386618977092809e+01 9.2563644890222108e+00 -2.2416069655629478e+01 + 2 4.8047222128896552e+00 5.8908874219218736e+00 -3.6078250436995862e+00 + 3 2.6714408920784543e+00 -2.3742017076932243e-02 2.1100086635874408e+01 4 -1.9280446193919857e+01 -1.0907565986617040e+01 -2.0121340659982309e+01 + 5 -1.8343508172093760e+01 -4.1071023429215984e+01 1.6108594011594683e+01 + 6 2.1238309901668043e+01 5.7121253219257824e+00 -1.6787970380345595e+01 + 7 -2.5311264980599468e+01 1.9532283354226724e+01 -2.4286994823128929e+01 + 8 1.0452003565543395e+01 -2.3201291666991558e+01 9.0068263361646899e+01 + 9 -1.5916624143704812e+01 1.6483610301406415e+01 -4.1516194400253736e-01 10 1.5262370040243479e+01 1.7209374979747956e+01 -5.0097168024346068e+01 11 -2.1025039799233362e+01 -6.8138721666064477e+00 9.3257489337892920e+00 12 -3.7942492100969893e+00 -1.8949256479033437e+01 7.2924357616797710e+00 + 13 2.6829248438599908e+01 -1.8477615701199301e+01 7.6270643598239811e+00 14 -9.1419604634794620e+00 -5.8258733174381518e+00 -3.5139934203515040e+01 - 3 2.6714408920784543e+00 -2.3742017076932243e-02 2.1100086635874408e+01 - 6 2.1238309901668043e+01 5.7121253219257824e+00 -1.6787970380345595e+01 - 7 -2.5311264980599468e+01 1.9532283354226724e+01 -2.4286994823128929e+01 15 -3.9745927947694284e+00 2.5196516981363281e+01 3.2110867442129567e+01 - 8 1.0452003565543395e+01 -2.3201291666991558e+01 9.0068263361646899e+01 - 9 -1.5916624143704812e+01 1.6483610301406415e+01 -4.1516194400253736e-01 16 -2.9503839293712968e+00 2.5409363689785007e+01 -7.2255876751122914e+00 17 9.3355659152692783e-02 5.7971422477959977e-01 -3.5350080967767701e+00 - 5 -1.8343508172093760e+01 -4.1071023429215984e+01 1.6108594011594683e+01 - 13 2.6829248438599908e+01 -1.8477615701199301e+01 7.6270643598239811e+00 - 2 4.8047222128896552e+00 5.8908874219218736e+00 -3.6078250436995862e+00 - 1 3.8386618977092809e+01 9.2563644890222108e+00 -2.2416069655629478e+01 - 27 -1.2828590583680111e-01 1.0531267905268624e+00 -3.5872993954368049e-01 - 29 2.1525602683408689e+01 5.8005040968281891e+00 1.0463323808678702e+01 + 18 7.0507994374434446e-02 7.3680637947826888e-01 -2.9901987340388825e+00 + 19 -1.8729001948214922e+01 -1.6361947190261777e+01 -3.2134590021289293e+00 + 20 1.8658493953840487e+01 1.5625140810783508e+01 6.2036577361678118e+00 + 21 1.5269813353706816e+00 1.9115283296031365e+00 -5.7126680835892021e+00 + 22 -2.4212822369319898e+01 -1.1732635537541306e+01 -7.1373318326447102e+00 + 23 2.2685841033949217e+01 9.8211072079381694e+00 1.2849999916233912e+01 24 -5.8307622758841404e-01 2.2664518498581661e+00 -1.3493584963979171e+00 25 -1.9566415223447844e+01 -1.2547949048865153e+01 -1.0241193948074248e+01 26 2.0149491451036258e+01 1.0281497199006987e+01 1.1590552444472165e+01 + 27 -1.2828590583680111e-01 1.0531267905268624e+00 -3.5872993954368049e-01 + 28 -2.1397316777571888e+01 -6.8536308873550515e+00 -1.0104593869135021e+01 + 29 2.1525602683408689e+01 5.8005040968281891e+00 1.0463323808678702e+01 run_energy: 69.5038576349246 run_stress: ! |2- 1.5649327850389238e+02 -1.3576175184752444e+01 1.0301817481047499e+02 1.1751125350905258e+02 8.1820504826714767e+01 8.0309752683500211e+00 run_forces: ! |2 - 21 -1.4384266302963056e-01 -1.6712728564325374e-01 5.3093449084065192e-01 - 22 -1.9343247281638671e+01 -8.6574192096222582e+00 -8.4047349351069993e+00 - 23 1.9487089944668302e+01 8.8245464952655119e+00 7.8738004442663474e+00 - 19 -1.4296841483844430e+01 -1.2025900714259519e+01 -5.1480379176678346e+00 - 18 -1.1328653272278899e-01 -8.7030074096365340e-01 3.4079850166128001e+00 - 20 1.4410128016567219e+01 1.2896201455223173e+01 1.7400529010550347e+00 - 28 -1.9195019940436467e+01 -4.6371717881364969e+00 -9.5643824275161027e+00 + 1 3.2673907043103924e+01 7.0945689163394468e+00 -1.8445622162375827e+01 + 2 3.9740242751610664e+00 2.9513087966460372e+00 -5.0029928500601795e+00 + 3 7.2187270355452906e+00 -5.9092128037891003e+00 1.4203606972280422e+01 4 -1.6927467901050289e+01 -7.3859651827093025e+00 -1.4353585997401646e+01 + 5 -1.8409024900834989e+01 -3.4535581103141681e+01 1.3272518754203558e+01 + 6 2.0589410812493110e+01 8.0236562189313609e+00 -1.2960642418999164e+01 + 7 -2.3631931177375314e+01 1.8664083313377326e+01 -2.1460676242173019e+01 + 8 4.4078064602776070e+00 -1.9506406597487576e+01 7.6157986021827725e+01 + 9 -1.2872279366933459e+01 1.3367415437083203e+01 -6.7987510304161081e-01 10 1.7068495816883917e+01 1.3277171419237666e+01 -3.6716828531348568e+01 11 -2.0022241908167199e+01 -4.3872495528933699e+00 8.3275988802544596e+00 12 -7.7453219525172825e+00 -1.8894522494274831e+01 9.0662328749664240e+00 + 13 2.2164198238442463e+01 -1.6052737131589645e+01 7.1273217580409165e+00 14 -5.1588905300387884e+00 -1.8946152907089644e+00 -2.9531709636198215e+01 - 3 7.2187270355452906e+00 -5.9092128037891003e+00 1.4203606972280422e+01 - 6 2.0589410812493110e+01 8.0236562189313609e+00 -1.2960642418999164e+01 - 7 -2.3631931177375314e+01 1.8664083313377326e+01 -2.1460676242173019e+01 15 -2.5742212978495180e+00 2.1122073440175640e+01 2.4271434448540585e+01 - 8 4.4078064602776070e+00 -1.9506406597487576e+01 7.6157986021827725e+01 - 9 -1.2872279366933459e+01 1.3367415437083203e+01 -6.7987510304161081e-01 16 -3.5711419901429564e-01 2.2624935653043305e+01 -8.4643921759749290e+00 17 -3.9807644812623544e-01 1.4410769617604862e+00 -4.8103745925409314e+00 - 5 -1.8409024900834989e+01 -3.4535581103141681e+01 1.3272518754203558e+01 - 13 2.2164198238442463e+01 -1.6052737131589645e+01 7.1273217580409165e+00 - 2 3.9740242751610664e+00 2.9513087966460372e+00 -5.0029928500601795e+00 - 1 3.2673907043103924e+01 7.0945689163394468e+00 -1.8445622162375827e+01 - 27 2.7630957147703228e-01 -2.0949168656441595e+00 6.7238481135276018e-01 - 29 1.8918710368959434e+01 6.7320886537806564e+00 8.8919976161633425e+00 + 18 -1.1328653272278899e-01 -8.7030074096365340e-01 3.4079850166128001e+00 + 19 -1.4296841483844430e+01 -1.2025900714259519e+01 -5.1480379176678346e+00 + 20 1.4410128016567219e+01 1.2896201455223173e+01 1.7400529010550347e+00 + 21 -1.4384266302963056e-01 -1.6712728564325374e-01 5.3093449084065192e-01 + 22 -1.9343247281638671e+01 -8.6574192096222582e+00 -8.4047349351069993e+00 + 23 1.9487089944668302e+01 8.8245464952655119e+00 7.8738004442663474e+00 24 6.6099237575914671e-01 -2.5342427128367895e+00 1.4932164263150582e+00 25 -1.7526054501171469e+01 -8.8950231017495049e+00 -1.0437094403998735e+01 26 1.6865062125412322e+01 1.1429265814586294e+01 8.9438779776836768e+00 + 27 2.7630957147703228e-01 -2.0949168656441595e+00 6.7238481135276018e-01 + 28 -1.9195019940436467e+01 -4.6371717881364969e+00 -9.5643824275161027e+00 + 29 1.8918710368959434e+01 6.7320886537806564e+00 8.8919976161633425e+00 ... diff --git a/unittest/force-styles/tests/angle-class2.yaml b/unittest/force-styles/tests/angle-class2.yaml index edf15fc7d9..db25af8164 100644 --- a/unittest/force-styles/tests/angle-class2.yaml +++ b/unittest/force-styles/tests/angle-class2.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:19 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -21,73 +21,73 @@ angle_coeff: ! | 1 ba 20.0 0.0 1.5 1.5 3 ba 10.0 10.0 1.5 1.5 4 ba 0.0 20.0 1.5 1.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 45.6315872862689 init_stress: ! |2- 1.0380900034455654e+02 -8.5596888576343744e+01 1.0543371457027396e+01 9.3533772092305199e+01 -3.0453078736699425e+01 1.6197471265279837e+00 init_forces: ! |2 - 21 3.9487378529081880e+00 4.3175316427012014e+00 -1.1481919601133793e+01 - 22 -6.5477089696018744e+00 -4.1918690971369452e+00 3.4304260006102911e+00 - 23 2.5989711166936864e+00 -1.2566254556425660e-01 8.0514936005235018e+00 - 19 -2.0533806941129176e+00 -2.3525964439530416e+00 2.1320670955883561e+00 - 18 4.7908728028679270e-01 1.6800089801308631e+00 -5.5268875505867383e+00 - 20 1.5742934138261249e+00 6.7258746382217860e-01 3.3948204549983823e+00 - 28 -7.9798149428972343e-01 -1.3623378004463826e+00 -7.5274691791676882e-02 + 1 4.7202113476907201e+01 9.2452097148049379e+00 -2.1894202744712533e+01 + 2 -1.7062797644104073e+00 -1.3815331678107317e+01 -1.1109216556988997e+01 + 3 -1.0818552868961547e+01 4.2757153900854306e+01 4.0134050204129267e+01 4 -1.6107291199158311e+01 -2.0450831607561582e+01 1.2394641799374179e+01 + 5 -4.1997303662023540e+01 -4.1453062742803219e+01 -1.7536792897035419e+01 + 6 5.6639792403457349e+01 -1.3580769610788053e+01 -3.9712060060785255e+01 + 7 -1.8054439727078506e+01 1.6983062508083172e+01 1.5587306726806713e+00 + 8 -1.0525801597483865e+01 -1.5574411954009244e+01 8.4303126221362277e+01 + 9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992148e+00 10 -9.2168170333014618e+00 2.5310906045489432e+01 -6.6219876033939016e+01 11 -2.0537012066379056e+01 -7.0930129287428976e+00 7.5068656204459945e+00 12 -2.8436344574011141e-01 -6.5767250423083183e+00 -7.8126221608778286e+00 + 13 3.1055904718024561e+00 8.1431271170459514e+00 -1.2597779054058647e+00 14 1.6321646299623836e+01 -6.4737292023940052e+00 -6.0969666237587319e+00 - 3 -1.0818552868961547e+01 4.2757153900854306e+01 4.0134050204129267e+01 - 6 5.6639792403457349e+01 -1.3580769610788053e+01 -3.9712060060785255e+01 - 7 -1.8054439727078506e+01 1.6983062508083172e+01 1.5587306726806713e+00 15 1.2014703003264437e+01 -4.7819952969181587e+00 1.5497667618539472e+01 - 8 -1.0525801597483865e+01 -1.5574411954009244e+01 8.4303126221362277e+01 - 9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992148e+00 16 9.3845211462413065e+00 9.2380044230210405e+00 6.9332654848904189e+00 17 -8.1437876633224571e-01 1.0335590285580882e+00 -2.1333543461785509e-01 - 5 -4.1997303662023540e+01 -4.1453062742803219e+01 -1.7536792897035419e+01 - 13 3.1055904718024561e+00 8.1431271170459514e+00 -1.2597779054058647e+00 - 2 -1.7062797644104073e+00 -1.3815331678107317e+01 -1.1109216556988997e+01 - 1 4.7202113476907201e+01 9.2452097148049379e+00 -2.1894202744712533e+01 - 27 -1.3120258950869723e-01 2.3248353742613195e+00 -7.0687277526256109e-01 - 29 9.2918408379842066e-01 -9.6249757381493684e-01 7.8214746705423799e-01 + 18 4.7908728028679270e-01 1.6800089801308631e+00 -5.5268875505867383e+00 + 19 -2.0533806941129176e+00 -2.3525964439530416e+00 2.1320670955883561e+00 + 20 1.5742934138261249e+00 6.7258746382217860e-01 3.3948204549983823e+00 + 21 3.9487378529081880e+00 4.3175316427012014e+00 -1.1481919601133793e+01 + 22 -6.5477089696018744e+00 -4.1918690971369452e+00 3.4304260006102911e+00 + 23 2.5989711166936864e+00 -1.2566254556425660e-01 8.0514936005235018e+00 24 -8.4094048868779181e-01 4.6838060982897600e+00 -2.5056979703433946e+00 25 -1.3589399152326838e+00 -3.2194810517526529e+00 2.1726606908305435e-01 26 2.1998804039204756e+00 -1.4643250465371074e+00 2.2884319012603402e+00 + 27 -1.3120258950869723e-01 2.3248353742613195e+00 -7.0687277526256109e-01 + 28 -7.9798149428972343e-01 -1.3623378004463826e+00 -7.5274691791676882e-02 + 29 9.2918408379842066e-01 -9.6249757381493684e-01 7.8214746705423799e-01 run_energy: 34.7710094271953 run_stress: ! |2- 8.2599011234487151e+01 -7.3165139178918366e+01 1.3818327814911246e+01 6.3916212989349248e+01 -3.2786151147810777e+01 -1.4139354495141657e+01 run_forces: ! |2 - 21 7.2982701997905797e-01 7.4575563779175358e-01 -2.1049026413553120e+00 - 22 -1.1629868443291469e+00 -7.2090297774647027e-01 6.5350153907281450e-01 - 23 4.3315982435008887e-01 -2.4852660045283331e-02 1.4514011022824975e+00 - 19 1.2218057627151511e+00 1.4528878204712177e+00 -1.4511972616407449e+00 - 18 -2.9253358773418248e-01 -1.0692065587751192e+00 3.5574890115063189e+00 - 20 -9.2927217498096859e-01 -3.8368126169609845e-01 -2.1062917498655742e+00 - 28 -9.5501418104510585e-02 -2.0817696072436775e-01 -1.8145761036114749e-03 + 1 3.7927137109518426e+01 1.1345776743648571e+01 -1.1972422647418604e+01 + 2 -2.2530141117266576e+00 -1.6730807513104189e+01 -1.3830069636798278e+01 + 3 -1.2807806269040759e+01 2.6810763173904366e+01 3.2102458810037781e+01 4 -1.1543379425440360e+01 -1.2065849590554350e+01 1.2118821024647799e+01 + 5 -3.4453012748727886e+01 -3.1526964872763209e+01 -1.7061761972273043e+01 + 6 5.3123872542884158e+01 -9.8153013707847077e+00 -3.3412834234377840e+01 + 7 -1.5837635364590703e+01 1.5464812605191852e+01 2.9906954026383756e+00 + 8 -1.2643102528312030e+01 -1.6828317157412190e+01 6.6126868188102918e+01 + 9 -1.2422473327569506e+01 1.5140643860855519e+01 3.1927481107090356e+00 10 -4.5692218152548030e+00 1.9877718754870362e+01 -5.0445651839786777e+01 11 -2.0547249589519271e+01 -4.0809878372375428e+00 6.3993979128429981e+00 12 1.6677222553183326e+00 -7.8902083302551942e+00 -4.6574156789871370e+00 + 13 1.3788011824015860e+00 3.6786720583203052e+00 8.0456037446080408e-01 14 1.4612683317625487e+01 8.9627450118438645e-01 -5.0334728663917501e+00 - 3 -1.2807806269040759e+01 2.6810763173904366e+01 3.2102458810037781e+01 - 6 5.3123872542884158e+01 -9.8153013707847077e+00 -3.3412834234377840e+01 - 7 -1.5837635364590703e+01 1.5464812605191852e+01 2.9906954026383756e+00 15 8.6954758759595663e+00 -2.6866239131863328e+00 7.8777888670824670e+00 - 8 -1.2643102528312030e+01 -1.6828317157412190e+01 6.6126868188102918e+01 - 9 -1.2422473327569506e+01 1.5140643860855519e+01 3.1927481107090356e+00 16 1.0980375091174608e+01 6.6690299994953675e+00 5.5514979818966026e+00 17 -1.3091721947001891e+00 1.7413688878269715e+00 -7.5120779638533652e-01 - 5 -3.4453012748727886e+01 -3.1526964872763209e+01 -1.7061761972273043e+01 - 13 1.3788011824015860e+00 3.6786720583203052e+00 8.0456037446080408e-01 - 2 -2.2530141117266576e+00 -1.6730807513104189e+01 -1.3830069636798278e+01 - 1 3.7927137109518426e+01 1.1345776743648571e+01 -1.1972422647418604e+01 - 27 -4.0872631365042086e-02 3.4985032854784381e-01 -1.0933719967980113e-01 - 29 1.3637404946955267e-01 -1.4167336782347603e-01 1.1115177578341261e-01 + 18 -2.9253358773418248e-01 -1.0692065587751192e+00 3.5574890115063189e+00 + 19 1.2218057627151511e+00 1.4528878204712177e+00 -1.4511972616407449e+00 + 20 -9.2927217498096859e-01 -3.8368126169609845e-01 -2.1062917498655742e+00 + 21 7.2982701997905797e-01 7.4575563779175358e-01 -2.1049026413553120e+00 + 22 -1.1629868443291469e+00 -7.2090297774647027e-01 6.5350153907281450e-01 + 23 4.3315982435008887e-01 -2.4852660045283331e-02 1.4514011022824975e+00 24 2.1047126806247407e-01 -1.2182537484601070e+00 6.3301123686955307e-01 25 3.4461103224844192e-01 8.3416580594917367e-01 -4.7213084508628128e-02 26 -5.5508230031091599e-01 3.8408794251093342e-01 -5.8579815236092492e-01 + 27 -4.0872631365042086e-02 3.4985032854784381e-01 -1.0933719967980113e-01 + 28 -9.5501418104510585e-02 -2.0817696072436775e-01 -1.8145761036114749e-03 + 29 1.3637404946955267e-01 -1.4167336782347603e-01 1.1115177578341261e-01 ... diff --git a/unittest/force-styles/tests/angle-cosine.yaml b/unittest/force-styles/tests/angle-cosine.yaml index c7b6a726c8..859ec02d51 100644 --- a/unittest/force-styles/tests/angle-cosine.yaml +++ b/unittest/force-styles/tests/angle-cosine.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 18:19:48 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 3 50.0 4 100.0 -equilibrium: 4 3.14159 3.14159 3.14159 3.14159 +equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793 extract: ! "" natoms: 29 init_energy: 1347.86708569396 init_stress: ! |2- 9.7042018787767176e+01 -4.8524910053092775e+01 -4.8517108734674437e+01 2.1991310128767722e+02 1.5350601447035655e+02 4.9763634294547245e+01 init_forces: ! |2 - 21 2.8150140959977318e+01 3.5239325249680071e+01 -1.0531393415595454e+02 - 22 -5.0127223013422530e+01 -3.4176713950473413e+01 3.7229939541731568e+01 - 23 2.1977082053445212e+01 -1.0626112992066599e+00 6.8083994614222973e+01 - 19 -3.1878597250416249e+01 -3.9714261316849502e+01 4.7286024938054524e+01 - 18 2.6035526304046712e+00 2.7207045164302354e+01 -1.1041499405154799e+02 - 20 2.9275044620011577e+01 1.2507216152547148e+01 6.3128969113493469e+01 - 28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00 + 1 3.3415489011457268e+01 -5.8279729567984610e+01 -1.2946525484308768e+02 + 2 8.7299251768689565e+00 7.0684077933245106e+01 5.6838644716424582e+01 + 3 -7.0317530176515874e+01 1.1358851821355583e+02 1.4765007579400029e+02 4 2.5166671369903625e+01 -4.5970998375775764e+01 -5.3633248412059402e+01 + 5 2.9290495956862234e+01 -6.0312939360290926e+01 -1.2415311119598025e+01 + 6 -2.3583441276284013e+01 -3.0679575868354412e+01 -1.5829320359296236e+01 + 7 -3.4828997953033323e+00 3.4483131678337138e+00 -8.2728759751699243e-01 + 8 -7.8045139065732556e+00 -1.3403262952966973e+01 3.2209909577834594e+01 + 9 -5.6241875271350636e+00 1.4340730083501185e-01 1.2360001680339678e+00 10 8.2178670645325909e+01 1.9072621288721873e+01 -7.6886951157917920e+01 11 -1.0020929763545112e+01 -1.2115943894218738e+01 9.8497104655113894e+00 12 6.6979049033461408e+01 7.7595116070318483e+01 -1.0318874543141305e+02 + 13 -1.3645701827178776e+01 -3.6259517307595836e+01 3.7147437745981776e+01 14 -3.3161888127081639e+01 -3.0793274797589731e+01 1.0371201040858267e+01 - 3 -7.0317530176515874e+01 1.1358851821355583e+02 1.4765007579400029e+02 - 6 -2.3583441276284013e+01 -3.0679575868354412e+01 -1.5829320359296236e+01 - 7 -3.4828997953033323e+00 3.4483131678337138e+00 -8.2728759751699243e-01 15 -2.3047356416576058e+01 -1.6057132299108321e+01 4.3375031751393450e+01 - 8 -7.8045139065732556e+00 -1.3403262952966973e+01 3.2209909577834594e+01 - 9 -5.6241875271350636e+00 1.4340730083501185e-01 1.2360001680339678e+00 16 -9.7194155564077178e+01 7.6707004469384032e+01 2.2612058731131981e+01 17 4.2122303186390909e+01 -5.7366684020008712e+01 3.0956048929719021e+01 - 5 2.9290495956862234e+01 -6.0312939360290926e+01 -1.2415311119598025e+01 - 13 -1.3645701827178776e+01 -3.6259517307595836e+01 3.7147437745981776e+01 - 2 8.7299251768689565e+00 7.0684077933245106e+01 5.6838644716424582e+01 - 1 3.3415489011457268e+01 -5.8279729567984610e+01 -1.2946525484308768e+02 - 27 -1.3169752428031160e+01 1.0811335053602835e+02 -3.6826995619636030e+01 - 29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01 + 18 2.6035526304046712e+00 2.7207045164302354e+01 -1.1041499405154799e+02 + 19 -3.1878597250416249e+01 -3.9714261316849502e+01 4.7286024938054524e+01 + 20 2.9275044620011577e+01 1.2507216152547148e+01 6.3128969113493469e+01 + 21 2.8150140959977318e+01 3.5239325249680071e+01 -1.0531393415595454e+02 + 22 -5.0127223013422530e+01 -3.4176713950473413e+01 3.7229939541731568e+01 + 23 2.1977082053445212e+01 -1.0626112992066599e+00 6.8083994614222973e+01 24 -2.4740144070016164e+01 9.6166406106383718e+01 -5.7253789510605237e+01 25 -1.9845138778255858e+01 -6.6488726235552832e+01 1.0873821120110181e+01 26 4.4585282848272023e+01 -2.9677679870830886e+01 4.6379968390495058e+01 + 27 -1.3169752428031160e+01 1.0811335053602835e+02 -3.6826995619636030e+01 + 28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00 + 29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01 run_energy: 1244.44896829426 run_stress: ! |2- 7.4057360277435123e+01 -3.8153851541957792e+01 -3.5903508735477303e+01 1.8861542221783722e+02 1.1365123094061245e+02 4.5042317928787789e+01 run_forces: ! |2 - 21 2.8907713907963231e+01 3.3285055664535903e+01 -1.0618104878004326e+02 - 22 -4.3942601855226357e+01 -2.9895567644474593e+01 4.0574906186582929e+01 - 23 1.5034887947263126e+01 -3.3894880200613144e+00 6.5606142593460334e+01 - 19 -2.5932029699667350e+01 -3.4796220764598054e+01 4.8447905016712532e+01 - 18 3.5067522996202953e+00 2.7473790903689110e+01 -1.0786704322724714e+02 - 20 2.2425277400047054e+01 7.3224298609089438e+00 5.9419138210534612e+01 - 28 -2.2021162614136024e+01 -6.3104302716506822e+01 3.1892598613773089e+00 + 1 2.4907774801316801e+01 -4.9097105331692447e+01 -1.2364427687199722e+02 + 2 2.9329284252306067e+00 5.9136887674803816e+01 5.9578880658069693e+01 + 3 -4.9358598590135983e+01 8.7357911188901411e+01 1.1815063455841008e+02 4 2.2801309262832241e+01 -3.3808192611166085e+01 -3.4426038400436340e+01 + 5 2.2901749282882996e+01 -4.4340179357063121e+01 -1.4034252770383354e+01 + 6 -2.1232712811654800e+01 -2.9663128182233024e+01 -1.1376964804336971e+01 + 7 -4.1498538426341085e+00 3.2515740219648457e+00 -8.3236439878832336e-01 + 8 -3.7098598501705879e+00 -1.0707670694548424e+01 2.7700184054685629e+01 + 9 -6.3662264579740047e+00 -5.8853748767646152e-01 1.5854728391634012e+00 10 7.0855889837651603e+01 1.3914454520313420e+01 -6.8649756458502495e+01 11 -6.6251217006404328e+00 -1.0347936786198247e+01 8.6106170239832309e+00 12 4.3689890692177016e+01 5.2862453136287321e+01 -7.3061355546777207e+01 + 13 -1.1000058138069159e+01 -2.3218918724450297e+01 2.4543715090723467e+01 14 -2.0286133917273787e+01 -2.2246959447705486e+01 8.4897844734619774e+00 - 3 -4.9358598590135983e+01 8.7357911188901411e+01 1.1815063455841008e+02 - 6 -2.1232712811654800e+01 -2.9663128182233024e+01 -1.1376964804336971e+01 - 7 -4.1498538426341085e+00 3.2515740219648457e+00 -8.3236439878832336e-01 15 -1.3775932261186291e+01 -1.4001847470995166e+01 2.8511113742212046e+01 - 8 -3.7098598501705879e+00 -1.0707670694548424e+01 2.7700184054685629e+01 - 9 -6.3662264579740047e+00 -5.8853748767646152e-01 1.5854728391634012e+00 16 -9.2929554847321441e+01 8.0121150626237551e+01 2.0816143303199841e+01 17 4.1344510114969339e+01 -5.8623955074779587e+01 2.8038463507312553e+01 - 5 2.2901749282882996e+01 -4.4340179357063121e+01 -1.4034252770383354e+01 - 13 -1.1000058138069159e+01 -2.3218918724450297e+01 2.4543715090723467e+01 - 2 2.9329284252306067e+00 5.9136887674803816e+01 5.9578880658069693e+01 - 1 2.4907774801316801e+01 -4.9097105331692447e+01 -1.2364427687199722e+02 - 27 -1.4527530941806340e+01 1.0822309703158444e+02 -3.4610780561171154e+01 - 29 3.6548693555942364e+01 -4.5118794315077615e+01 3.1421520699793842e+01 + 18 3.5067522996202953e+00 2.7473790903689110e+01 -1.0786704322724714e+02 + 19 -2.5932029699667350e+01 -3.4796220764598054e+01 4.8447905016712532e+01 + 20 2.2425277400047054e+01 7.3224298609089438e+00 5.9419138210534612e+01 + 21 2.8907713907963231e+01 3.3285055664535903e+01 -1.0618104878004326e+02 + 22 -4.3942601855226357e+01 -2.9895567644474593e+01 4.0574906186582929e+01 + 23 1.5034887947263126e+01 -3.3894880200613144e+00 6.5606142593460334e+01 24 -2.5318186450837381e+01 9.7042233743697111e+01 -5.7098900235942409e+01 25 -1.3448719084456691e+01 -6.3904644057436585e+01 1.3824604979730214e+01 26 3.8766905535294072e+01 -3.3137589686260526e+01 4.3274295256212191e+01 + 27 -1.4527530941806340e+01 1.0822309703158444e+02 -3.4610780561171154e+01 + 28 -2.2021162614136024e+01 -6.3104302716506822e+01 3.1892598613773089e+00 + 29 3.6548693555942364e+01 -4.5118794315077615e+01 3.1421520699793842e+01 ... diff --git a/unittest/force-styles/tests/angle-cosine_delta.yaml b/unittest/force-styles/tests/angle-cosine_delta.yaml index dd1f147716..b263f6a1e7 100644 --- a/unittest/force-styles/tests/angle-cosine_delta.yaml +++ b/unittest/force-styles/tests/angle-cosine_delta.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 18:25:07 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 20.6509813301781 init_stress: ! |2- 4.0957903125808464e+01 -2.2499632589286239e+01 -1.8458270536522210e+01 3.4849378298981229e+01 -4.9327943096382150e+00 -2.6124108916945312e+00 init_forces: ! |2 - 21 2.3714039975200185e+00 2.9686059791249670e+00 -8.8717809550958471e+00 - 22 -4.2227815913111986e+00 -2.8790902397071338e+00 3.1362978814995550e+00 - 23 1.8513775937911801e+00 -8.9515739417833140e-02 5.7354830735962921e+00 - 19 -1.9670041679005834e+00 -2.4504879220906073e+00 2.9176882347101909e+00 - 18 1.6064693296025112e-01 1.6787555240920562e+00 -6.8129331975319971e+00 - 20 1.8063572349403323e+00 7.7173239799855109e-01 3.8952449628218062e+00 - 28 -1.3828773692511795e+00 -3.1042973063575339e+00 7.2112563744889890e-02 + 1 1.6023996455832314e+01 2.4226311046592235e+00 -1.8589204266697926e+01 + 2 -9.3711866901465601e-02 -7.5876216223296211e-01 -6.1013759002635126e-01 + 3 -6.0380408211030923e-01 2.6993032298913725e+01 2.7951913775716804e+01 4 -4.3564633502451349e+00 -1.0062417183984063e+01 2.1642186242701555e+00 + 5 -1.5386439746171837e+01 -2.3440313238754001e+01 -1.0067874149174443e+01 + 6 9.6873286040902009e+00 6.5740743013877889e-02 -2.6313308270088607e+00 + 7 -4.1923658452230708e+00 3.7873664481235689e+00 -9.2297211491112741e-01 + 8 -4.1328674241018017e+00 -1.3752082356191012e+01 9.4169257319147466e+00 + 9 -5.2849046978682424e+00 5.1551127779597277e+00 -6.0440022931290430e-02 10 8.5785584536205288e+00 1.9092658049053338e+01 -1.3500832217121994e+01 11 -8.2548956740792931e+00 -3.8384442674446007e+00 4.3703985032254611e+00 12 -2.2390516462227898e+00 -2.4339015686808949e+00 -5.7125783103934324e+00 + 13 7.0748633959584506e-01 1.7495942830019429e+00 8.1749690284176868e-01 14 5.0293855034635966e+00 -4.3347315249911311e+00 -2.2794877131015276e+00 - 3 -6.0380408211030923e-01 2.6993032298913725e+01 2.7951913775716804e+01 - 6 9.6873286040902009e+00 6.5740743013877889e-02 -2.6313308270088607e+00 - 7 -4.1923658452230708e+00 3.7873664481235689e+00 -9.2297211491112741e-01 15 4.2836129602031878e+00 -2.6803643297135773e+00 7.8342386854077528e+00 - 8 -4.1328674241018017e+00 -1.3752082356191012e+01 9.4169257319147466e+00 - 9 -5.2849046978682424e+00 5.1551127779597277e+00 -6.0440022931290430e-02 16 -1.6475295059196176e+00 4.5975354658004237e+00 4.3681254253354007e-01 17 1.8816655220378866e+00 -2.5626545385335806e+00 1.3828524454567201e+00 - 5 -1.5386439746171837e+01 -2.3440313238754001e+01 -1.0067874149174443e+01 - 13 7.0748633959584506e-01 1.7495942830019429e+00 8.1749690284176868e-01 - 2 -9.3711866901465601e-02 -7.5876216223296211e-01 -6.1013759002635126e-01 - 1 1.6023996455832314e+01 2.4226311046592235e+00 -1.8589204266697926e+01 - 27 -6.3244441950917540e-01 5.1918732409438526e+00 -1.7685243510997071e+00 - 29 2.0153217887603549e+00 -2.0875759345863187e+00 1.6964117873548172e+00 + 18 1.6064693296025112e-01 1.6787555240920562e+00 -6.8129331975319971e+00 + 19 -1.9670041679005834e+00 -2.4504879220906073e+00 2.9176882347101909e+00 + 20 1.8063572349403323e+00 7.7173239799855109e-01 3.8952449628218062e+00 + 21 2.3714039975200185e+00 2.9686059791249670e+00 -8.8717809550958471e+00 + 22 -4.2227815913111986e+00 -2.8790902397071338e+00 3.1362978814995550e+00 + 23 1.8513775937911801e+00 -8.9515739417833140e-02 5.7354830735962921e+00 24 -1.4568411370574417e+00 5.6628278324597723e+00 -3.3714304805753397e+00 25 -1.1685952378028404e+00 -3.9152363566022146e+00 6.4031275969728974e-01 26 2.6254363748602820e+00 -1.7475914758575577e+00 2.7311177208780499e+00 + 27 -6.3244441950917540e-01 5.1918732409438526e+00 -1.7685243510997071e+00 + 28 -1.3828773692511795e+00 -3.1042973063575339e+00 7.2112563744889890e-02 + 29 2.0153217887603549e+00 -2.0875759345863187e+00 1.6964117873548172e+00 run_energy: 18.2003409008082 run_stress: ! |2- 3.3872130383583688e+01 -2.0203108056263353e+01 -1.3669022327320338e+01 2.7054391573877599e+01 -6.9089878415320687e+00 -6.0535185778451464e+00 run_forces: ! |2 - 21 1.4464845721184005e+00 1.6808149006754534e+00 -5.3420486211475620e+00 - 22 -2.4674896510034650e+00 -1.6244488324559274e+00 1.9343735093145220e+00 - 23 1.0210050788850644e+00 -5.6366068219525944e-02 3.4076751118330399e+00 - 19 -8.5541764115951757e-01 -1.0906509728122966e+00 1.3428911990860488e+00 - 18 1.0218018090007064e-01 7.8114061786890598e-01 -3.0568042156631439e+00 - 20 7.5323746025944693e-01 3.0951035494339063e-01 1.7139130165770950e+00 - 28 -1.0440996822592261e+00 -2.4557418355727911e+00 2.4503330804486828e-02 + 1 1.3245232650922153e+01 3.6218277280062385e+00 -1.4529750862045901e+01 + 2 -2.5762761865352912e-01 -2.2483967947154540e+00 -1.8914626952462292e+00 + 3 1.2007953430748586e+00 2.1045408993510662e+01 2.3898295156139103e+01 4 -4.1015565110259633e+00 -7.4515930419094056e+00 3.0655976210098754e+00 + 5 -1.4588100141845420e+01 -1.9866510174530987e+01 -9.7244199677919596e+00 + 6 9.7606062512221108e+00 -2.1348704392604301e-01 -2.7476458544163060e+00 + 7 -4.2170497854398583e+00 3.9322852142373952e+00 -9.6285233383016777e-01 + 8 -3.5867461049279790e+00 -1.2783941196904046e+01 8.9920414636036909e+00 + 9 -5.1483394330670231e+00 4.9329753685231488e+00 -3.8260817368226015e-02 10 8.1976669125303250e+00 1.7001951885483685e+01 -1.2606926799949800e+01 11 -7.9443537768101660e+00 -3.3203186581551503e+00 4.1307936358349551e+00 12 -1.9853011300072776e+00 -4.0901436821658184e+00 -3.5280196001751740e+00 + 13 3.9644789677884618e-01 1.0201817948195213e+00 1.1014712196497394e+00 14 4.8390794740814744e+00 -1.8034199364431815e+00 -1.9594281272623011e+00 - 3 1.2007953430748586e+00 2.1045408993510662e+01 2.3898295156139103e+01 - 6 9.7606062512221108e+00 -2.1348704392604301e-01 -2.7476458544163060e+00 - 7 -4.2170497854398583e+00 3.9322852142373952e+00 -9.6285233383016777e-01 15 3.6061171450987146e+00 -1.8355059643785232e+00 5.1771161065009146e+00 - 8 -3.5867461049279790e+00 -1.2783941196904046e+01 8.9920414636036909e+00 - 9 -5.1483394330670231e+00 4.9329753685231488e+00 -3.8260817368226015e-02 16 -1.1433158990070389e+00 4.4426298066121817e+00 3.4562347063782628e-01 17 1.7264447270757763e+00 -2.3839442980642289e+00 1.2778283847099594e+00 - 5 -1.4588100141845420e+01 -1.9866510174530987e+01 -9.7244199677919596e+00 - 13 3.9644789677884618e-01 1.0201817948195213e+00 1.1014712196497394e+00 - 2 -2.5762761865352912e-01 -2.2483967947154540e+00 -1.8914626952462292e+00 - 1 1.3245232650922153e+01 3.6218277280062385e+00 -1.4529750862045901e+01 - 27 -5.4153121699149231e-01 4.1113464239260065e+00 -1.3188046982828696e+00 - 29 1.5856308992507184e+00 -1.6556045883532153e+00 1.2943013674783828e+00 + 18 1.0218018090007064e-01 7.8114061786890598e-01 -3.0568042156631439e+00 + 19 -8.5541764115951757e-01 -1.0906509728122966e+00 1.3428911990860488e+00 + 20 7.5323746025944693e-01 3.0951035494339063e-01 1.7139130165770950e+00 + 21 1.4464845721184005e+00 1.6808149006754534e+00 -5.3420486211475620e+00 + 22 -2.4674896510034650e+00 -1.6244488324559274e+00 1.9343735093145220e+00 + 23 1.0210050788850644e+00 -5.6366068219525944e-02 3.4076751118330399e+00 24 -8.4693551504412135e-01 3.2461804178277180e+00 -1.9128010708765943e+00 25 -6.1009105569295485e-01 -2.2332280205361030e+00 3.7334996274817822e-01 26 1.4570265707370762e+00 -1.0129523972916150e+00 1.5394511081284161e+00 + 27 -5.4153121699149231e-01 4.1113464239260065e+00 -1.3188046982828696e+00 + 28 -1.0440996822592261e+00 -2.4557418355727911e+00 2.4503330804486828e-02 + 29 1.5856308992507184e+00 -1.6556045883532153e+00 1.2943013674783828e+00 ... diff --git a/unittest/force-styles/tests/angle-cosine_periodic.yaml b/unittest/force-styles/tests/angle-cosine_periodic.yaml index 2514c7bd40..10a9f9a396 100644 --- a/unittest/force-styles/tests/angle-cosine_periodic.yaml +++ b/unittest/force-styles/tests/angle-cosine_periodic.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 18:27:17 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 1 2 3 50.0 -1 3 4 100.0 -1 4 -equilibrium: 4 3.14159 3.14159 3.14159 3.14159 +equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793 extract: ! "" natoms: 29 init_energy: 946.676664091363 init_stress: ! |2- 3.8581448829084906e+00 -6.3926599144452858e+01 6.0068454261544439e+01 1.4347370855129017e+02 1.0109551149053127e+02 4.9470344115369670e+01 init_forces: ! |2 - 21 1.6243294930835876e+01 2.0333921382774719e+01 -6.0768622624445221e+01 - 22 -2.8924589352090472e+01 -1.9720769613680826e+01 2.1482552755004811e+01 - 23 1.2681294421254595e+01 -6.1315176909389102e-01 3.9286069869440411e+01 - 19 -2.0180190840279820e+01 -2.5140421523544326e+01 2.9933594625645306e+01 - 18 1.6481336531704756e+00 1.7222946144801426e+01 -6.9896289164966490e+01 - 20 1.8532057187109345e+01 7.9174753787429015e+00 3.9962694539321184e+01 - 28 -1.9235439225569891e+01 -4.3179911322776611e+01 1.0030656861974458e+00 + 1 7.9609486050127529e+00 -3.9274211736421961e+01 -3.8917410871887981e+01 + 2 4.6997439470662350e+00 3.8052682089524090e+01 3.0599010994189470e+01 + 3 -4.4330179925982058e+01 -1.6514501437366098e+00 1.9894582317318523e+01 4 1.1465928779203908e+01 -7.1462736556935234e+00 -1.8983545733370338e+01 + 5 2.7634466780141157e+01 1.5504150132065057e+01 1.0078115065618357e+01 + 6 2.2512674572611367e+01 -5.4260358088923418e+01 -6.0646506351853276e+01 + 7 -1.5578858996464229e+01 1.3895348629116569e+01 -3.3939856789628062e+00 + 8 -2.6028225001107934e+00 4.7418887884887312e+01 1.2659217319984802e+02 + 9 9.4419020144376677e+00 -1.3812152922900303e+01 1.2280697239365450e+00 10 3.7181742871134183e+01 -2.6592777970320334e+01 -1.0034832175946605e+02 11 1.1888648487599809e+01 -1.7288532453781471e+00 -1.8714004234488471e+00 12 1.3452345752647041e+01 3.9195153629390539e+01 -3.9429673136141247e+01 + 13 -4.6656310032990458e+00 -1.2502935413462930e+01 1.4918864440944628e+01 14 -2.1383527724886850e+01 -9.3422692044635554e+00 7.5125645645164223e+00 - 3 -4.4330179925982058e+01 -1.6514501437366098e+00 1.9894582317318523e+01 - 6 2.2512674572611367e+01 -5.4260358088923418e+01 -6.0646506351853276e+01 - 7 -1.5578858996464229e+01 1.3895348629116569e+01 -3.3939856789628062e+00 15 -8.0644375221897171e+00 -2.6783296801963008e+00 6.9267625241565547e+00 - 8 -2.6028225001107934e+00 4.7418887884887312e+01 1.2659217319984802e+02 - 9 9.4419020144376677e+00 -1.3812152922900303e+01 1.2280697239365450e+00 16 -7.0395776185793807e+01 4.3227686209287491e+01 3.0567216126495769e+01 17 2.0782832048872386e+01 -2.8304296512773977e+01 1.5273484998106287e+01 - 5 2.7634466780141157e+01 1.5504150132065057e+01 1.0078115065618357e+01 - 13 -4.6656310032990458e+00 -1.2502935413462930e+01 1.4918864440944628e+01 - 2 4.6997439470662350e+00 3.8052682089524090e+01 3.0599010994189470e+01 - 1 7.9609486050127529e+00 -3.9274211736421961e+01 -3.8917410871887981e+01 - 27 -8.7971258084923178e+00 7.2217511410368814e+01 -2.4599681382405976e+01 - 29 2.8032565034062209e+01 -2.9037600087592210e+01 2.3596615696208531e+01 + 18 1.6481336531704756e+00 1.7222946144801426e+01 -6.9896289164966490e+01 + 19 -2.0180190840279820e+01 -2.5140421523544326e+01 2.9933594625645306e+01 + 20 1.8532057187109345e+01 7.9174753787429015e+00 3.9962694539321184e+01 + 21 1.6243294930835876e+01 2.0333921382774719e+01 -6.0768622624445221e+01 + 22 -2.8924589352090472e+01 -1.9720769613680826e+01 2.1482552755004811e+01 + 23 1.2681294421254595e+01 -6.1315176909389102e-01 3.9286069869440411e+01 24 -1.5837796600466618e+01 6.1562453937228881e+01 -3.6651923703785549e+01 25 -1.2704181131223443e+01 -4.2563815285902912e+01 6.9610494863238124e+00 26 2.8541977731690061e+01 -1.8998638651325965e+01 2.9690874217461737e+01 + 27 -8.7971258084923178e+00 7.2217511410368814e+01 -2.4599681382405976e+01 + 28 -1.9235439225569891e+01 -4.3179911322776611e+01 1.0030656861974458e+00 + 29 2.8032565034062209e+01 -2.9037600087592210e+01 2.3596615696208531e+01 run_energy: 898.669772734792 run_stress: ! |2- 3.3936204372603932e+01 -7.2755211808629142e+01 3.8819007436025174e+01 1.6151069358014291e+02 1.1122271842942311e+02 8.3043098226366141e+01 run_forces: ! |2 - 21 2.3973304149122125e+01 2.7715634331495849e+01 -8.8261932917781166e+01 - 22 -3.8201692739909106e+01 -2.5640471620503025e+01 3.3028167998478402e+01 - 23 1.4228388590786981e+01 -2.0751627109928243e+00 5.5233764919302772e+01 - 19 -2.4705881819407605e+01 -3.2561321639477612e+01 4.3525022787748128e+01 - 18 3.2014329391340617e+00 2.4883747176264578e+01 -9.7595184207201612e+01 - 20 2.1504448880273543e+01 7.6775744632130341e+00 5.4070161419453484e+01 - 28 -2.1142754917126503e+01 -5.6779623821268707e+01 2.1680211853374161e+00 + 1 7.8647097021183168e+00 -3.7093547118448015e+01 -3.4099814234220084e+01 + 2 2.9456677438664602e+00 3.4123500664937140e+01 3.1556016392203617e+01 + 3 -3.4392888865784570e+01 5.5344910610001463e+00 1.1711544615196097e+01 4 9.0015692545421935e+00 -1.3036349971874692e+01 -1.6198469551346488e+01 + 5 2.3856867402750257e+01 1.8173962539554573e+01 9.1115096388044901e+00 + 6 1.7297755719348569e+01 -5.1992350503881916e+01 -5.2590571126041354e+01 + 7 -1.2894995796626503e+01 1.1425994876327133e+01 -2.6289958101947062e+00 + 8 -3.0496678140531301e+00 4.8222767658323789e+01 1.0907333773569675e+02 + 9 1.0958040134070743e+01 -1.6579111670775131e+01 9.0204718126258499e-01 10 3.4102167065415358e+01 -2.5372584075860367e+01 -8.6937528514518704e+01 11 1.3180034953126475e+01 -2.0130739707376577e+00 -2.0931711282513064e+00 12 1.1921313929780105e+01 4.2874350368202158e+01 -4.0831713335532804e+01 + 13 -4.2875645042560926e+00 -1.0577885927408795e+01 1.3657542840704117e+01 14 -2.1333630780408757e+01 -1.4261977352199963e+01 8.1679784493533401e+00 - 3 -3.4392888865784570e+01 5.5344910610001463e+00 1.1711544615196097e+01 - 6 1.7297755719348569e+01 -5.1992350503881916e+01 -5.2590571126041354e+01 - 7 -1.2894995796626503e+01 1.1425994876327133e+01 -2.6289958101947062e+00 15 -6.0420139779404423e+00 -4.1261509168202810e+00 9.4625675442032566e+00 - 8 -3.0496678140531301e+00 4.8222767658323789e+01 1.0907333773569675e+02 - 9 1.0958040134070743e+01 -1.6579111670775131e+01 9.0204718126258499e-01 16 -7.1328582006203121e+01 4.5444139936099887e+01 2.6124499942127727e+01 17 2.2201217840254124e+01 -3.0746175596437993e+01 1.5613219360553449e+01 - 5 2.3856867402750257e+01 1.8173962539554573e+01 9.1115096388044901e+00 - 13 -4.2875645042560926e+00 -1.0577885927408795e+01 1.3657542840704117e+01 - 2 2.9456677438664602e+00 3.4123500664937140e+01 3.1556016392203617e+01 - 1 7.8647097021183168e+00 -3.7093547118448015e+01 -3.4099814234220084e+01 - 27 -1.2897024354695333e+01 9.6663530848064681e+01 -3.0950112952782661e+01 - 29 3.4039779271821835e+01 -3.9883907026795981e+01 2.8782091767445245e+01 + 18 3.2014329391340617e+00 2.4883747176264578e+01 -9.7595184207201612e+01 + 19 -2.4705881819407605e+01 -3.2561321639477612e+01 4.3525022787748128e+01 + 20 2.1504448880273543e+01 7.6775744632130341e+00 5.4070161419453484e+01 + 21 2.3973304149122125e+01 2.7715634331495849e+01 -8.8261932917781166e+01 + 22 -3.8201692739909106e+01 -2.5640471620503025e+01 3.3028167998478402e+01 + 23 1.4228388590786981e+01 -2.0751627109928243e+00 5.5233764919302772e+01 24 -2.2826773805811595e+01 8.7495257154504770e+01 -5.1508923828146763e+01 25 -1.3511636321489878e+01 -5.8443758368563152e+01 1.1695835075137913e+01 26 3.6338410127301472e+01 -2.9051498785941611e+01 3.9813088753008849e+01 + 27 -1.2897024354695333e+01 9.6663530848064681e+01 -3.0950112952782661e+01 + 28 -2.1142754917126503e+01 -5.6779623821268707e+01 2.1680211853374161e+00 + 29 3.4039779271821835e+01 -3.9883907026795981e+01 2.8782091767445245e+01 ... diff --git a/unittest/force-styles/tests/angle-cosine_shift.yaml b/unittest/force-styles/tests/angle-cosine_shift.yaml index a3ecc18fe0..e4e9ed561e 100644 --- a/unittest/force-styles/tests/angle-cosine_shift.yaml +++ b/unittest/force-styles/tests/angle-cosine_shift.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 18:46:58 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: -2039.67450933491 init_stress: ! |2- 2.2236590310678018e+01 -2.1731920007845627e+01 -5.0467030283239134e-01 2.2818792439800895e+01 -6.9536967934807379e+00 -2.1412469755446228e-01 init_forces: ! |2 - 21 8.5417233825380412e-01 1.0692826330710425e+00 -3.1955878841457617e+00 - 22 -1.5210327846109488e+00 -1.0370393423753146e+00 1.1296847343187952e+00 - 23 6.6686044635714470e-01 -3.2243290695727900e-02 2.0659031498269664e+00 - 19 -4.8313423265057098e-01 -6.0188718518189532e-01 7.1664060981367173e-01 - 18 3.9457990964125944e-02 4.1233479581580451e-01 -1.6733880416747464e+00 - 20 4.4367624168644504e-01 1.8955238936609081e-01 9.5674743186107480e-01 - 28 -1.5699617393892926e-01 -3.5242662198670610e-01 8.1868406068466293e-03 + 1 1.1851987247940704e+01 1.9292242293951865e+00 -7.9645693981469758e+00 + 2 -2.7796005485606690e-01 -2.2505748653875592e+00 -1.8097374815059104e+00 + 3 -1.4228732558899586e+00 1.3162676416500810e+01 1.2811665774003211e+01 4 -3.9947027489528111e+00 -6.1291802260361044e+00 3.2084116555510889e+00 + 5 -1.1102369147415729e+01 -1.1849054507836712e+01 -5.7403882399029529e+00 + 6 1.1673784825051111e+01 -2.3568912782672986e+00 -8.0390840557244125e+00 + 7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01 + 8 -1.5912229001279097e+00 -6.2515640823316616e+00 2.0301354371065379e+01 + 9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01 10 2.4762329364994078e+00 1.0310605764053820e+01 -1.6319117826154116e+01 11 -5.0638585095561384e+00 -1.5891547554535275e+00 2.2144297567629816e+00 12 -2.7388562366259466e+00 -2.6533197123019523e+00 -2.4204676242497127e+00 + 13 7.2062529217331339e-01 1.8229082041071101e+00 -2.6515752312201046e-02 14 3.8074130531129620e+00 -2.3714178185495962e+00 -1.6542353585267260e+00 - 3 -1.4228732558899586e+00 1.3162676416500810e+01 1.2811665774003211e+01 - 6 1.1673784825051111e+01 -2.3568912782672986e+00 -8.0390840557244125e+00 - 7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01 15 3.0981792178916105e+00 -1.5643393277289230e+00 4.6159731228044594e+00 - 8 -1.5912229001279097e+00 -6.2515640823316616e+00 2.0301354371065379e+01 - 9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01 16 9.7517580447586627e-02 2.6705917126464880e+00 1.5366283478693421e+00 17 3.6658802770692200e-01 -4.9925901387499766e-01 2.6940874701293827e-01 - 5 -1.1102369147415729e+01 -1.1849054507836712e+01 -5.7403882399029529e+00 - 13 7.2062529217331339e-01 1.8229082041071101e+00 -2.6515752312201046e-02 - 2 -2.7796005485606690e-01 -2.2505748653875592e+00 -1.8097374815059104e+00 - 1 1.1851987247940704e+01 1.9292242293951865e+00 -7.9645693981469758e+00 - 27 -7.1800548840952522e-02 5.8942625899320822e-01 -2.0077814766093691e-01 - 29 2.2879672277988178e-01 -2.3699963700650206e-01 1.9259130705409028e-01 + 18 3.9457990964125944e-02 4.1233479581580451e-01 -1.6733880416747464e+00 + 19 -4.8313423265057098e-01 -6.0188718518189532e-01 7.1664060981367173e-01 + 20 4.4367624168644504e-01 1.8955238936609081e-01 9.5674743186107480e-01 + 21 8.5417233825380412e-01 1.0692826330710425e+00 -3.1955878841457617e+00 + 22 -1.5210327846109488e+00 -1.0370393423753146e+00 1.1296847343187952e+00 + 23 6.6686044635714470e-01 -3.2243290695727900e-02 2.0659031498269664e+00 24 -3.2631465719870867e-01 1.2684044100077831e+00 -7.5515933313107697e-01 25 -2.6175108920791057e-01 -8.7696522088680939e-01 1.4342225337115891e-01 26 5.8806574640661924e-01 -3.9143918912097386e-01 6.1173707975991809e-01 + 27 -7.1800548840952522e-02 5.8942625899320822e-01 -2.0077814766093691e-01 + 28 -1.5699617393892926e-01 -3.5242662198670610e-01 8.1868406068466293e-03 + 29 2.2879672277988178e-01 -2.3699963700650206e-01 1.9259130705409028e-01 run_energy: -2040.63077069513 run_stress: ! |2- 1.8310686397471056e+01 -1.9766050020348946e+01 1.4553636228778937e+00 1.8463931080825674e+01 -8.0238284000948319e+00 -3.0502781345431478e+00 run_forces: ! |2 - 21 3.1937267791803831e-01 3.7127964631712718e-01 -1.1798074306115356e+00 - 22 -5.4816718570416034e-01 -3.6026307031720456e-01 4.2587666227557575e-01 - 23 2.2879450778612204e-01 -1.1016575999922604e-02 7.5393076833595984e-01 - 19 1.8591329871863366e-01 2.3653514582477400e-01 -2.8961181842013473e-01 - 18 -2.2086707184166554e-02 -1.6866718907008105e-01 6.5994208997786830e-01 - 20 -1.6382659153446710e-01 -6.7867956754692954e-02 -3.7033027155773357e-01 - 28 -3.4693371546939022e-02 -8.0959404754839370e-02 6.6185337951065945e-04 + 1 1.0258967430248324e+01 2.9178373598499170e+00 -5.9717332761140582e+00 + 2 -3.7527403847168550e-01 -3.2039124097741083e+00 -2.6845142467401262e+00 + 3 1.2680671815880107e-01 1.1093877996487050e+01 1.1210949003218900e+01 4 -3.9015657807277431e+00 -4.8782217835571409e+00 3.6450806171598318e+00 + 5 -1.0933013895673353e+01 -1.0927588245593249e+01 -5.7382951966076332e+00 + 6 1.1545055139471865e+01 -2.3550717618404846e+00 -7.8577403422255436e+00 + 7 -3.9988397507260363e+00 3.5992515511250383e+00 -8.8394451579282052e-01 + 8 -1.5650407731295903e+00 -6.2301049441497263e+00 1.9480507036606689e+01 + 9 -3.8122890401988188e+00 3.9711822913218926e+00 -9.2300694007209860e-02 10 2.7237959288219704e+00 9.4351193254981247e+00 -1.5401072655475792e+01 11 -5.0281257663191061e+00 -1.3812326635240693e+00 2.1321393186162365e+00 12 -2.7245837281429690e+00 -3.3039899765537704e+00 -1.3085753923982779e+00 + 13 4.7256060382094789e-01 1.2549822606095533e+00 2.9633597502407327e-01 14 3.6626291552730308e+00 -9.7868575982728090e-01 -1.4628034210996188e+00 - 3 1.2680671815880107e-01 1.1093877996487050e+01 1.1210949003218900e+01 - 6 1.1545055139471865e+01 -2.3550717618404846e+00 -7.8577403422255436e+00 - 7 -3.9988397507260363e+00 3.5992515511250383e+00 -8.8394451579282052e-01 15 2.8605689471453637e+00 -1.0561324924605233e+00 3.1001474922357222e+00 - 8 -1.5650407731295903e+00 -6.2301049441497263e+00 1.9480507036606689e+01 - 9 -3.8122890401988188e+00 3.9711822913218926e+00 -9.2300694007209860e-02 16 4.0333190739736274e-01 2.4345817168477715e+00 1.3246631770460870e+00 17 2.8501694305163572e-01 -3.9189246445899734e-01 2.1115712055354072e-01 - 5 -1.0933013895673353e+01 -1.0927588245593249e+01 -5.7382951966076332e+00 - 13 4.7256060382094789e-01 1.2549822606095533e+00 2.9633597502407327e-01 - 2 -3.7527403847168550e-01 -3.2039124097741083e+00 -2.6845142467401262e+00 - 1 1.0258967430248324e+01 2.9178373598499170e+00 -5.9717332761140582e+00 - 27 -1.7819443831854881e-02 1.3539505270425822e-01 -4.3435391388922689e-02 - 29 5.2512815378793903e-02 -5.4435647949418853e-02 4.2773538009412027e-02 + 18 -2.2086707184166554e-02 -1.6866718907008105e-01 6.5994208997786830e-01 + 19 1.8591329871863366e-01 2.3653514582477400e-01 -2.8961181842013473e-01 + 20 -1.6382659153446710e-01 -6.7867956754692954e-02 -3.7033027155773357e-01 + 21 3.1937267791803831e-01 3.7127964631712718e-01 -1.1798074306115356e+00 + 22 -5.4816718570416034e-01 -3.6026307031720456e-01 4.2587666227557575e-01 + 23 2.2879450778612204e-01 -1.1016575999922604e-02 7.5393076833595984e-01 24 5.1107232226090191e-02 -1.9588609671194465e-01 1.1543215939027748e-01 25 3.7274030298908162e-02 1.3503495529000262e-01 -2.2273303479189550e-02 26 -8.8381262524998352e-02 6.0851141421942034e-02 -9.3158855911087926e-02 + 27 -1.7819443831854881e-02 1.3539505270425822e-01 -4.3435391388922689e-02 + 28 -3.4693371546939022e-02 -8.0959404754839370e-02 6.6185337951065945e-04 + 29 5.2512815378793903e-02 -5.4435647949418853e-02 4.2773538009412027e-02 ... diff --git a/unittest/force-styles/tests/angle-cosine_shift_exp.yaml b/unittest/force-styles/tests/angle-cosine_shift_exp.yaml index b92f4c3e36..29bfef6fcb 100644 --- a/unittest/force-styles/tests/angle-cosine_shift_exp.yaml +++ b/unittest/force-styles/tests/angle-cosine_shift_exp.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 18:50:49 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 111.0 -1.2 3 50.0 120.0 1.5 4 100.0 108.5 -0.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: -2037.74792247299 init_stress: ! |2- 3.1544969690090625e+01 -4.0852408597894950e+01 9.3074389078043254e+00 2.4930817297140411e+01 -4.2843599056057773e+00 5.4955553986615975e+00 init_forces: ! |2 - 21 1.9723953889780230e+00 2.4691131292019586e+00 -7.3790294130202927e+00 - 22 -3.5122631774568323e+00 -2.3946591635962085e+00 2.6085894627826085e+00 - 23 1.5398677884788092e+00 -7.4453965605749906e-02 4.7704399502376837e+00 - 19 -1.1170446025095919e+00 -1.3916108321253990e+00 1.6569298365378380e+00 - 18 9.1229999560448416e-02 9.5335069834736241e-01 -3.8690056583277017e+00 - 20 1.0258146029491435e+00 4.3826013377803663e-01 2.2120758217898637e+00 - 28 -3.6311851060900069e-01 -8.1513215809039241e-01 1.8935451056965480e-02 + 1 9.2003700562373716e+00 1.5095492617327757e+00 -6.2578417908564372e+00 + 2 -2.1433049527430603e-01 -1.7353818188019821e+00 -1.3954592537711572e+00 + 3 -1.0486266241791922e+00 1.0108129262944157e+01 1.0088399971505135e+01 4 -3.1800338841553302e+00 -4.5602949211977144e+00 2.6801036614518061e+00 + 5 -8.5191071575553963e+00 -9.3840646544576476e+00 -4.4926161844627206e+00 + 6 1.6912529493494681e+01 -1.1784646861558931e+01 -1.7214977940215846e+01 + 7 -7.7136163155089124e+00 6.8806449144883164e+00 -1.6805947844641937e+00 + 8 -1.0602362442191573e+01 -6.3282585726230840e+00 4.0151093391769962e+01 + 9 -2.0088863367372776e+00 2.0887698551825800e+00 -5.4424427046134705e-02 10 -3.6958071697396599e+00 2.3379787949806591e+01 -2.4822830886623233e+01 11 -2.6623336155330661e+00 -8.5950488875915221e-01 1.1788700598834259e+00 12 6.2197236647199361e+00 -1.0778992339891005e+01 -2.5041023763539245e+00 + 13 6.0290543137202979e-01 1.5282615179238190e+00 -8.8269977063766158e-02 14 2.3656122867907472e+00 -2.3044858401582058e+00 -1.0930167852698025e+00 - 3 -1.0486266241791922e+00 1.0108129262944157e+01 1.0088399971505135e+01 - 6 1.6912529493494681e+01 -1.1784646861558931e+01 -1.7214977940215846e+01 - 7 -7.7136163155089124e+00 6.8806449144883164e+00 -1.6805947844641937e+00 15 2.6610082656284595e+00 -1.1157767518664097e+00 3.3253287862974701e+00 - 8 -1.0602362442191573e+01 -6.3282585726230840e+00 4.0151093391769962e+01 - 9 -2.0088863367372776e+00 2.0887698551825800e+00 -5.4424427046134705e-02 16 1.4003984766806197e+00 3.7410795439586408e+00 1.9726853912050959e+00 17 2.8255636595087325e-01 -3.8481565672274742e-01 2.0765314401432819e-01 - 5 -8.5191071575553963e+00 -9.3840646544576476e+00 -4.4926161844627206e+00 - 13 6.0290543137202979e-01 1.5282615179238190e+00 -8.8269977063766158e-02 - 2 -2.1433049527430603e-01 -1.7353818188019821e+00 -1.3954592537711572e+00 - 1 9.2003700562373716e+00 1.5095492617327757e+00 -6.2578417908564372e+00 - 27 -1.6606843149042227e-01 1.3632917281328529e+00 -4.6438241208243458e-01 - 29 5.2918694209942296e-01 -5.4815957004246063e-01 4.4544696102546910e-01 + 18 9.1229999560448416e-02 9.5335069834736241e-01 -3.8690056583277017e+00 + 19 -1.1170446025095919e+00 -1.3916108321253990e+00 1.6569298365378380e+00 + 20 1.0258146029491435e+00 4.3826013377803663e-01 2.2120758217898637e+00 + 21 1.9723953889780230e+00 2.4691131292019586e+00 -7.3790294130202927e+00 + 22 -3.5122631774568323e+00 -2.3946591635962085e+00 2.6085894627826085e+00 + 23 1.5398677884788092e+00 -7.4453965605749906e-02 4.7704399502376837e+00 24 -7.5454160806581860e-01 2.9329479448489693e+00 -1.7461647063547496e+00 25 -6.0525043361336917e-01 -2.0278180381667128e+00 3.3163713398628702e-01 26 1.3597920416791878e+00 -9.0512990668225646e-01 1.4145275723684625e+00 + 27 -1.6606843149042227e-01 1.3632917281328529e+00 -4.6438241208243458e-01 + 28 -3.6311851060900069e-01 -8.1513215809039241e-01 1.8935451056965480e-02 + 29 5.2918694209942296e-01 -5.4815957004246063e-01 4.4544696102546910e-01 run_energy: -2039.29043001045 run_stress: ! |2- 2.3409626405776471e+01 -3.7232961535901836e+01 1.3823335130125358e+01 1.8449759086855384e+01 -7.3488270840678744e+00 -3.1148137591843422e-01 run_forces: ! |2 - 21 5.6527731605870568e-01 6.5695715580814407e-01 -2.0878504727534364e+00 - 22 -9.6651487888787813e-01 -6.3588254799908128e-01 7.5512929355341774e-01 - 23 4.0123756282917239e-01 -2.1074607809062784e-02 1.3327211792000186e+00 - 19 4.9234026352605298e-01 6.2673211901571413e-01 -7.6845022559179077e-01 - 18 -5.8573639011598344e-02 -4.4740423239723659e-01 1.7506070590277174e+00 - 20 -4.3376662451445464e-01 -1.7932788661847754e-01 -9.8215683343592652e-01 - 28 -5.1515819720395997e-02 -1.2033663622868830e-01 1.0114575892329128e-03 + 1 8.0428589704256108e+00 2.2708090982524816e+00 -4.7987857743863840e+00 + 2 -2.8603425623693968e-01 -2.4602004037743570e+00 -2.0620770260203209e+00 + 3 1.7264280207254812e-01 8.8002523612074697e+00 8.8952318893093274e+00 4 -3.1428320828032486e+00 -3.7236716004313912e+00 2.9955191594227242e+00 + 5 -8.4752028636791952e+00 -8.8166731897394168e+00 -4.5091079802875376e+00 + 6 1.6388366654752929e+01 -1.0978015918176180e+01 -1.6030724473567979e+01 + 7 -7.3333474089097619e+00 6.6154771575212230e+00 -1.5952702530603819e+00 + 8 -9.9495879633910107e+00 -6.5290136128246870e+00 3.6981006076061064e+01 + 9 -2.0514890000671424e+00 2.1522863253947992e+00 -4.1951085355430406e-02 10 -3.1672632320790863e+00 2.1956737246074329e+01 -2.2328088175633034e+01 11 -2.7428428824428139e+00 -6.6009787447421009e-01 1.0980321832849507e+00 12 5.2988043176816912e+00 -1.0568197888840341e+01 -1.6803391266640739e+00 + 13 4.3886792509740574e-01 1.1790091832467446e+00 3.5944901449824207e-02 14 2.4022290750639765e+00 -1.4256031492874959e+00 -1.0211981635931946e+00 - 3 1.7264280207254812e-01 8.8002523612074697e+00 8.8952318893093274e+00 - 6 1.6388366654752929e+01 -1.0978015918176180e+01 -1.6030724473567979e+01 - 7 -7.3333474089097619e+00 6.6154771575212230e+00 -1.5952702530603819e+00 15 2.5147668010632724e+00 -7.8541395353916721e-01 2.3784950715486572e+00 - 8 -9.9495879633910107e+00 -6.5290136128246870e+00 3.6981006076061064e+01 - 9 -2.0514890000671424e+00 2.1522863253947992e+00 -4.1951085355430406e-02 16 1.6612865071624283e+00 3.2868872409643104e+00 1.5137982245427686e+00 17 2.2877663628933234e-01 -3.1457102157412076e-01 1.6951455294901424e-01 - 5 -8.4752028636791952e+00 -8.8166731897394168e+00 -4.5091079802875376e+00 - 13 4.3886792509740574e-01 1.1790091832467446e+00 3.5944901449824207e-02 - 2 -2.8603425623693968e-01 -2.4602004037743570e+00 -2.0620770260203209e+00 - 1 8.0428589704256108e+00 2.2708090982524816e+00 -4.7987857743863840e+00 - 27 -2.6492937596073685e-02 2.0127647383353192e-01 -6.4569466567704320e-02 - 29 7.8008757316469682e-02 -8.0939837604843634e-02 6.3558008978471400e-02 + 18 -5.8573639011598344e-02 -4.4740423239723659e-01 1.7506070590277174e+00 + 19 4.9234026352605298e-01 6.2673211901571413e-01 -7.6845022559179077e-01 + 20 -4.3376662451445464e-01 -1.7932788661847754e-01 -9.8215683343592652e-01 + 21 5.6527731605870568e-01 6.5695715580814407e-01 -2.0878504727534364e+00 + 22 -9.6651487888787813e-01 -6.3588254799908128e-01 7.5512929355341774e-01 + 23 4.0123756282917239e-01 -2.1074607809062784e-02 1.3327211792000186e+00 24 1.7303510902300490e-01 -6.6321622461872431e-01 3.9081488381876378e-01 25 1.2580741418179542e-01 4.5695676956326187e-01 -7.5629713760882747e-02 26 -2.9884252320480031e-01 2.0625945505546239e-01 -3.1518517005788105e-01 + 27 -2.6492937596073685e-02 2.0127647383353192e-01 -6.4569466567704320e-02 + 28 -5.1515819720395997e-02 -1.2033663622868830e-01 1.0114575892329128e-03 + 29 7.8008757316469682e-02 -8.0939837604843634e-02 6.3558008978471400e-02 ... diff --git a/unittest/force-styles/tests/angle-cosine_squared.yaml b/unittest/force-styles/tests/angle-cosine_squared.yaml index 3b88d0f7df..7a60bb65d1 100644 --- a/unittest/force-styles/tests/angle-cosine_squared.yaml +++ b/unittest/force-styles/tests/angle-cosine_squared.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 18:51:42 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 36.0116244857696 init_stress: ! |2- 8.2725682858254814e+01 -6.8273473783801748e+01 -1.4452209074453092e+01 7.7211820652748884e+01 -2.5730361871697109e+01 -4.8550526943318175e+00 init_forces: ! |2 - 21 3.1048427588597933e+00 3.8867501226417454e+00 -1.1615686270844733e+01 - 22 -5.5288229503451953e+00 -3.7695485426384652e+00 4.1063065497000011e+00 - 23 2.4239801914854020e+00 -1.1720158000328018e-01 7.5093797211447315e+00 - 19 -1.7305871495119738e+00 -2.1559603061393431e+00 2.5670071511139465e+00 - 18 1.4133855043441645e-01 1.4769835186809783e+00 -5.9940771018886343e+00 - 20 1.5892485990775573e+00 6.7897678745836465e-01 3.4270699507746878e+00 - 28 -5.5691755465898818e-01 -1.2501742404876248e+00 2.9041441818330599e-02 + 1 3.9967364035766614e+01 8.6912955121737934e+00 -3.1895072718403561e+01 + 2 -9.6870113058109242e-01 -7.8433371215415635e+00 -6.3070024406835765e+00 + 3 -9.2887870880926160e-01 5.3520449092007297e+01 5.1945694004505512e+01 4 -1.3446595520418755e+01 -2.2181069771530421e+01 1.0187597408474065e+01 + 5 -3.9879387313832964e+01 -4.8090587210852910e+01 -2.2283342123406275e+01 + 6 3.5485163529718072e+01 -5.1574456061476726e+00 -1.9921134582499548e+01 + 7 -1.3113357770588081e+01 1.1704818642812134e+01 -2.8585672059625198e+00 + 8 -7.5834275795270720e+00 -2.7651000658863325e+01 5.5534056932796943e+01 + 9 -1.3472959118352961e+01 1.3914938083600443e+01 -3.4218403222459060e-01 10 1.2247520733235257e+01 4.1033325862807835e+01 -5.0764387285481298e+01 11 -1.9071008591398073e+01 -6.9550786949759864e+00 8.9310415097292459e+00 12 -9.1828648227777592e+00 -9.9772460049552834e+00 -8.2675858964899156e+00 + 13 2.5145600252057134e+00 6.3654259163401878e+00 -1.8817284503284260e-01 14 1.4059070105311534e+01 -8.7509516574437978e+00 -6.1079079436202699e+00 - 3 -9.2887870880926160e-01 5.3520449092007297e+01 5.1945694004505512e+01 - 6 3.5485163529718072e+01 -5.1574456061476726e+00 -1.9921134582499548e+01 - 7 -1.3113357770588081e+01 1.1704818642812134e+01 -2.8585672059625198e+00 15 1.1315677074901217e+01 -5.6933727403424861e+00 1.6802631741136203e+01 - 8 -7.5834275795270720e+00 -2.7651000658863325e+01 5.5534056932796943e+01 - 9 -1.3472959118352961e+01 1.3914938083600443e+01 -3.4218403222459060e-01 16 7.2828609161904678e-01 8.8805455458996914e+00 4.5572456695616639e+00 17 1.3295389605285770e+00 -1.8107091889879334e+00 9.7708980760073227e-01 - 5 -3.9879387313832964e+01 -4.8090587210852910e+01 -2.2283342123406275e+01 - 13 2.5145600252057134e+00 6.3654259163401878e+00 -1.8817284503284260e-01 - 2 -9.6870113058109242e-01 -7.8433371215415635e+00 -6.3070024406835765e+00 - 1 3.9967364035766614e+01 8.6912955121737934e+00 -3.1895072718403561e+01 - 27 -2.5470038587839250e-01 2.0908906413094188e+00 -7.1222675189387996e-01 - 29 8.1161794053738068e-01 -8.4071640082179400e-01 6.8318531007554939e-01 + 18 1.4133855043441645e-01 1.4769835186809783e+00 -5.9940771018886343e+00 + 19 -1.7305871495119738e+00 -2.1559603061393431e+00 2.5670071511139465e+00 + 20 1.5892485990775573e+00 6.7897678745836465e-01 3.4270699507746878e+00 + 21 3.1048427588597933e+00 3.8867501226417454e+00 -1.1615686270844733e+01 + 22 -5.5288229503451953e+00 -3.7695485426384652e+00 4.1063065497000011e+00 + 23 2.4239801914854020e+00 -1.1720158000328018e-01 7.5093797211447315e+00 24 -1.1665841097451561e+00 4.5345815666033644e+00 -2.6997159303819025e+00 25 -9.3576753186569328e-01 -3.1351754170904935e+00 5.1273860390755299e-01 26 2.1023516416108494e+00 -1.3994061495128705e+00 2.1869773264743495e+00 + 27 -2.5470038587839250e-01 2.0908906413094188e+00 -7.1222675189387996e-01 + 28 -5.5691755465898818e-01 -1.2501742404876248e+00 2.9041441818330599e-02 + 29 8.1161794053738068e-01 -8.4071640082179400e-01 6.8318531007554939e-01 run_energy: 26.1675352329513 run_stress: ! 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| atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 0.5 0.0 0.5 3 50.0 0.0 0.0 1.0 4 100.0 0.3 0.3 0.3 -equilibrium: 4 3.14159 1.5708 1.5708 1.82348 +equilibrium: 4 3.141592653589793 1.5707963267948966 1.5707963267948966 1.8234765819369754 extract: ! "" natoms: 29 init_energy: 400.840366320102 init_stress: ! |- -3.4848246942069039e+01 -6.9916377270952140e+01 1.0476462421302121e+02 7.3441393659189799e+01 -2.0375978361282911e+01 1.2021327066292979e+01 init_forces: ! |2 - 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 1 2.1281596813630859e+01 9.9217739160501335e+00 -8.6807062387081118e+00 + 2 -1.2862982157142477e+00 -1.0414843367254305e+01 -8.3748080082142096e+00 + 3 -7.8388294639724396e+00 6.6243259815237195e+01 4.0752880456225100e+01 4 -1.6921541771906217e+00 -2.4901821115257277e+01 -7.4540139105225425e+00 + 5 -1.1817385298548768e+01 -4.2838407342231505e+01 -1.5206908138871674e+01 + 6 4.1972338929769620e+01 -4.4268923201424997e+01 -6.2349301088101271e+01 + 7 -1.9260915950569505e+01 1.6513010949956829e+01 -4.0625592168910565e+00 + 8 -6.6682487752383217e+00 -1.2122235694274835e+01 1.7318456546088220e+02 + 9 -9.4419020144376677e+00 1.3812152922900303e+01 -1.2280697239365450e+00 10 4.0001112156500945e+01 1.8798053457344796e+01 -1.2942087158695225e+02 11 -1.1888648487599809e+01 1.7288532453781471e+00 1.8714004234488471e+00 12 1.6729634957438769e+01 3.2339834517204551e+01 -4.1696945282545997e+01 + 13 -5.1626684232687152e+00 -1.3436111858100459e+01 8.1148220433848852e+00 14 -4.1966632983924246e+00 -1.5509796157457034e+01 4.0127118154645053e-01 - 3 -7.8388294639724396e+00 6.6243259815237195e+01 4.0752880456225100e+01 - 6 4.1972338929769620e+01 -4.4268923201424997e+01 -6.2349301088101271e+01 - 7 -1.9260915950569505e+01 1.6513010949956829e+01 -4.0625592168910565e+00 15 -9.7551205677779169e+00 -8.2828025854886071e+00 2.2530088665286261e+01 - 8 -6.6682487752383217e+00 -1.2122235694274835e+01 1.7318456546088220e+02 - 9 -9.4419020144376677e+00 1.3812152922900303e+01 -1.2280697239365450e+00 16 -2.8371538989405547e+01 8.8711740623304447e+00 3.3533084563658242e+01 17 -2.6043091952242348e+00 3.5468284350866406e+00 -1.9139295996883061e+00 - 5 -1.1817385298548768e+01 -4.2838407342231505e+01 -1.5206908138871674e+01 - 13 -5.1626684232687152e+00 -1.3436111858100459e+01 8.1148220433848852e+00 - 2 -1.2862982157142477e+00 -1.0414843367254305e+01 -8.3748080082142096e+00 - 1 2.1281596813630859e+01 9.9217739160501335e+00 -8.6807062387081118e+00 - 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_energy: 380.087499627958 run_stress: ! 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| atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 1.0 2.0 3 50.0 1.0 3.0 4 100.0 -0.5 1.5 -equilibrium: 4 3.14159 1.5708 1.0472 2.0944 +equilibrium: 4 3.141592653589793 1.5707963267948966 1.0471975511965976 2.0943951023931953 extract: ! "" natoms: 29 init_energy: 2474.07480135906 init_stress: ! |- -7.0442354264952769e+00 2.2461003781604686e+02 -2.1756580238955158e+02 -3.3320762800031582e+02 -2.8001007053395438e+02 3.7586975072452852e+01 init_forces: ! |2 - 21 -2.8150140959977318e+01 -3.5239325249680071e+01 1.0531393415595454e+02 - 22 5.0127223013422530e+01 3.4176713950473413e+01 -3.7229939541731568e+01 - 23 -2.1977082053445212e+01 1.0626112992066599e+00 -6.8083994614222973e+01 - 19 3.1878597250416249e+01 3.9714261316849502e+01 -4.7286024938054524e+01 - 18 -2.6035526304046712e+00 -2.7207045164302354e+01 1.1041499405154799e+02 - 20 -2.9275044620011577e+01 -1.2507216152547148e+01 -6.3128969113493469e+01 - 28 2.8796447607995553e+01 6.4642561032416026e+01 -1.5016412228095177e+00 + 1 -1.7531668526974425e+01 4.8951421273695203e+01 9.6742382168205296e+01 + 2 -7.2545117444979645e+00 -5.8738014716827998e+01 -4.7232548651068313e+01 + 3 3.9857673395254729e+01 -3.2541614473476649e+01 -9.2158358122386659e+01 4 -1.3396308099328937e+01 1.3578455158260965e+01 2.4245617535036750e+01 + 5 -2.0423095365606407e+01 2.0995562428071779e+01 2.3190571356446839e+00 + 6 -2.3776865744843479e+02 3.1994012309790787e+02 2.9509004899593145e+02 + 7 1.6780899263296703e+02 -1.5080276321724679e+02 3.6784669264101240e+01 + 8 8.2666087648516054e+01 -1.7012016989435693e+02 -4.4795184795514245e+02 + 9 -1.8883804028875325e+01 2.7624305845800592e+01 -2.4561394478730989e+00 10 1.6929923828056062e+00 -1.3428916347629794e+01 1.6720133889947888e+02 11 -2.3777296975199636e+01 3.4577064907562942e+00 3.7428008468976977e+00 12 -2.8866139389434991e+01 -2.2688066729001129e+01 4.9253090702776234e+01 + 13 3.0183849130211904e+00 8.4658051252814168e+00 -1.7589726768324930e+01 14 2.6579747202236433e+01 1.9898087991882882e+01 -8.6879875097052892e+00 - 3 3.9857673395254729e+01 -3.2541614473476649e+01 -9.2158358122386659e+01 - 6 -2.3776865744843479e+02 3.1994012309790787e+02 2.9509004899593145e+02 - 7 1.6780899263296703e+02 -1.5080276321724679e+02 3.6784669264101240e+01 15 -1.8828857716055332e+00 3.8599279066075134e+00 -1.0968906777993730e+01 - 8 8.2666087648516054e+01 -1.7012016989435693e+02 -4.4795184795514245e+02 - 9 -1.8883804028875325e+01 2.7624305845800592e+01 -2.4561394478730989e+00 16 8.1756766325265687e+01 -6.4206874468906435e+01 -2.3643292471619979e+01 17 -3.3596277150108683e+01 4.5755024529181206e+01 -2.4690197843957804e+01 - 5 -2.0423095365606407e+01 2.0995562428071779e+01 2.3190571356446839e+00 - 13 3.0183849130211904e+00 8.4658051252814168e+00 -1.7589726768324930e+01 - 2 -7.2545117444979645e+00 -5.8738014716827998e+01 -4.7232548651068313e+01 - 1 -1.7531668526974425e+01 4.8951421273695203e+01 9.6742382168205296e+01 - 27 1.3169752428031160e+01 -1.0811335053602835e+02 3.6826995619636030e+01 - 29 -4.1966200036026713e+01 4.3470789503612323e+01 -3.5325354396826512e+01 + 18 -2.6035526304046712e+00 -2.7207045164302354e+01 1.1041499405154799e+02 + 19 3.1878597250416249e+01 3.9714261316849502e+01 -4.7286024938054524e+01 + 20 -2.9275044620011577e+01 -1.2507216152547148e+01 -6.3128969113493469e+01 + 21 -2.8150140959977318e+01 -3.5239325249680071e+01 1.0531393415595454e+02 + 22 5.0127223013422530e+01 3.4176713950473413e+01 -3.7229939541731568e+01 + 23 -2.1977082053445212e+01 1.0626112992066599e+00 -6.8083994614222973e+01 24 2.4740144070016164e+01 -9.6166406106383718e+01 5.7253789510605237e+01 25 1.9845138778255858e+01 6.6488726235552832e+01 -1.0873821120110181e+01 26 -4.4585282848272023e+01 2.9677679870830886e+01 -4.6379968390495058e+01 + 27 1.3169752428031160e+01 -1.0811335053602835e+02 3.6826995619636030e+01 + 28 2.8796447607995553e+01 6.4642561032416026e+01 -1.5016412228095177e+00 + 29 -4.1966200036026713e+01 4.3470789503612323e+01 -3.5325354396826512e+01 run_energy: 2264.52119449875 run_stress: ! 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| atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 41.530817896491 init_stress: ! |2- 8.9723357320869255e+01 -8.7188643750026529e+01 -2.5347135708427588e+00 9.2043419883119697e+01 -2.8187238090404989e+01 -1.5291148024927028e+00 init_forces: ! |2 - 21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01 - 22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00 - 23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00 - 19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00 - 18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00 - 20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00 - 28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02 + 1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01 + 2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00 + 3 -5.9057050592858884e+00 5.3263619873546183e+01 5.2353380124691370e+01 4 -1.6032230038990651e+01 -2.4560529343731371e+01 1.2891625920422349e+01 + 5 -4.4802331573497668e+01 -4.8300919461089343e+01 -2.3310767889219321e+01 + 6 4.7083124388174838e+01 -9.5212933434476135e+00 -3.2526392870546800e+01 + 7 -1.6208182775476303e+01 1.4458587960739102e+01 -3.5314745459502710e+00 + 8 -6.5664612141880827e+00 -2.5126850154274180e+01 8.2187944731423329e+01 + 9 -1.5504395262358301e+01 1.6121044185227817e+01 -4.2007069622477866e-01 10 9.9863759179364777e+00 4.1873540105704535e+01 -6.6085640966037388e+01 11 -2.0441876158908627e+01 -6.5186824168985984e+00 9.0023620309811072e+00 12 -1.0772126658369636e+01 -1.0807367300158273e+01 -9.6049647456797036e+00 + 13 2.8847886813946415e+00 7.2973241014859491e+00 -1.0414233993845645e-01 14 1.5267407478336423e+01 -9.4754911480231527e+00 -6.6307012925544306e+00 - 3 -5.9057050592858884e+00 5.3263619873546183e+01 5.2353380124691370e+01 - 6 4.7083124388174838e+01 -9.5212933434476135e+00 -3.2526392870546800e+01 - 7 -1.6208182775476303e+01 1.4458587960739102e+01 -3.5314745459502710e+00 15 1.2402914209534794e+01 -6.2644630791613860e+00 1.8484576795819905e+01 - 8 -6.5664612141880827e+00 -2.5126850154274180e+01 8.2187944731423329e+01 - 9 -1.5504395262358301e+01 1.6121044185227817e+01 -4.2007069622477866e-01 16 3.8927757686513598e-01 1.0690061587911142e+01 6.1542759189377589e+00 17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00 - 5 -4.4802331573497668e+01 -4.8300919461089343e+01 -2.3310767889219321e+01 - 13 2.8847886813946415e+00 7.2973241014859491e+00 -1.0414233993845645e-01 - 2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00 - 1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01 - 27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01 - 29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01 + 18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00 + 19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00 + 20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00 + 21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01 + 22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00 + 23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00 24 -1.3053945393770472e+00 5.0741459325182818e+00 -3.0209518576072751e+00 25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01 26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00 + 27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01 + 28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02 + 29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01 run_energy: 29.2286477697792 run_stress: ! 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| atom full @@ -15,73 +15,73 @@ angle_coeff: ! | 2 cosine/shift 45.0 111.0 3 cosine/shift 50.0 120.0 4 harmonic 100.0 108.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: -669.446517131318 init_stress: ! |2- 1.1051961830323793e+02 -7.7252863271262299e+01 -3.3266755031975606e+01 7.0840668443491779e+01 -3.2285179825521766e+01 -8.4954399672475240e+00 init_forces: ! |2 - 21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01 - 22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00 - 23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00 - 19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00 - 18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00 - 20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00 - 28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02 + 1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01 + 2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00 + 3 -7.8464038683293458e+00 5.3597306198902082e+01 4.5949203134963497e+01 4 -1.7139238879078722e+01 -2.2545410094742259e+01 1.5248026546532433e+01 + 5 -4.3688256328733658e+01 -4.9752032532686762e+01 -2.3529307815343643e+01 + 6 2.8648764882943190e+01 1.2337790027065864e+01 -5.2639289744319786e+00 + 7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01 + 8 -1.6174053254902834e+01 -2.2525177258640070e+01 3.0320903941419374e+01 + 9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01 10 -3.0032116527868182e+00 4.1994567576444879e+01 -2.5298415596686368e+01 11 -5.0638585095561384e+00 -1.5891547554535275e+00 2.2144297567629816e+00 12 -6.1790965307809529e+00 -1.1264206622804947e+01 -1.1188782345140234e+01 + 13 3.4429826666366048e+00 8.7466730778639725e+00 -9.1039098685779152e-01 14 8.3991712605582194e+00 -1.5193439937013558e+01 -4.4309323454131615e+00 - 3 -7.8464038683293458e+00 5.3597306198902082e+01 4.5949203134963497e+01 - 6 2.8648764882943190e+01 1.2337790027065864e+01 -5.2639289744319786e+00 - 7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01 15 1.5624743100389253e+01 -5.1855624450998707e+00 1.5692344788719437e+01 - 8 -1.6174053254902834e+01 -2.2525177258640070e+01 3.0320903941419374e+01 - 9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01 16 2.6595219522074176e+00 6.8884790729300924e+00 1.0406161101465226e+00 17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00 - 5 -4.3688256328733658e+01 -4.9752032532686762e+01 -2.3529307815343643e+01 - 13 3.4429826666366048e+00 8.7466730778639725e+00 -9.1039098685779152e-01 - 2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00 - 1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01 - 27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01 - 29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01 + 18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00 + 19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00 + 20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00 + 21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01 + 22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00 + 23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00 24 -1.3053945393770472e+00 5.0741459325182818e+00 -3.0209518576072751e+00 25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01 26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00 + 27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01 + 28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02 + 29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01 run_energy: -678.497727741936 run_stress: ! |2- 8.2140048770505047e+01 -6.7140087335752213e+01 -1.4999961434752873e+01 4.2405310501261120e+01 -3.2761641882477846e+01 -1.5227450692944958e+01 run_forces: ! |2 - 21 6.0524643645662579e-01 7.0314728523699110e-01 -2.2349906198624576e+00 - 22 -1.0299517357238845e+00 -6.7850914711871291e-01 8.1029011311054200e-01 - 23 4.2470529926725875e-01 -2.4638138118278141e-02 1.4247005067519156e+00 - 19 9.8256914435044085e-01 1.2515894863018922e+00 -1.5372413162209382e+00 - 18 -1.1709942604030477e-01 -8.9468235295761567e-01 3.5008479949198765e+00 - 20 -8.6546971831013608e-01 -3.5690713334427648e-01 -1.9636066786989381e+00 - 28 -2.8257906393508312e-02 -6.6089589395261994e-02 5.7412954785297787e-04 + 1 3.6196009547824410e+01 1.1487083370831206e+01 -1.7344933379630366e+01 + 2 -1.7615598459241220e+00 -1.3626889019099266e+01 -1.1372753028008844e+01 + 3 -9.1117561375465321e+00 3.4778556240356963e+01 3.6079449053774489e+01 4 -1.1938356622920127e+01 -1.3536571330679612e+01 1.2313793395926419e+01 + 5 -3.3250059393122804e+01 -3.7250456744001504e+01 -2.1515052704694316e+01 + 6 2.6632193553538304e+01 1.0886442763901238e+01 -5.4988176854674879e+00 + 7 -3.9769255664464103e+00 3.6279578054976165e+00 -8.8523980649771361e-01 + 8 -1.4478102089609642e+01 -2.1136011291890696e+01 2.8008021072612827e+01 + 9 -3.7330506232075189e+00 3.8961732678258452e+00 -9.4673356033210698e-02 10 -2.4554596442123917e+00 3.7755869619854806e+01 -2.3056093893912518e+01 11 -5.2006351048006554e+00 -1.1149399238878011e+00 2.0181071509415172e+00 12 1.3328408204317139e+00 -1.5840824317314473e+01 -4.4826207159795466e+00 + 13 1.6866763385590779e+00 4.6546602357244318e+00 -6.0071491695716817e-01 14 6.6825233317930284e+00 -6.5086865978360695e+00 -2.9031475821958308e+00 - 3 -9.1117561375465321e+00 3.4778556240356963e+01 3.6079449053774489e+01 - 6 2.6632193553538304e+01 1.0886442763901238e+01 -5.4988176854674879e+00 - 7 -3.9769255664464103e+00 3.6279578054976165e+00 -8.8523980649771361e-01 15 9.0252416662284212e+00 -2.6639855071364096e+00 7.6079501074977962e+00 - 8 -1.4478102089609642e+01 -2.1136011291890696e+01 2.8008021072612827e+01 - 9 -3.7330506232075189e+00 3.8961732678258452e+00 -9.4673356033210698e-02 16 3.1183900445676671e+00 6.2909643334076675e+00 8.1445871688812077e-01 17 1.2320297248475742e+00 -1.6993429055539448e+00 9.1226757173582018e-01 - 5 -3.3250059393122804e+01 -3.7250456744001504e+01 -2.1515052704694316e+01 - 13 1.6866763385590779e+00 4.6546602357244318e+00 -6.0071491695716817e-01 - 2 -1.7615598459241220e+00 -1.3626889019099266e+01 -1.1372753028008844e+01 - 1 3.6196009547824410e+01 1.1487083370831206e+01 -1.7344933379630366e+01 - 27 -1.4554421797154906e-02 1.1056084388051551e-01 -3.5467198058544314e-02 - 29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02 + 18 -1.1709942604030477e-01 -8.9468235295761567e-01 3.5008479949198765e+00 + 19 9.8256914435044085e-01 1.2515894863018922e+00 -1.5372413162209382e+00 + 20 -8.6546971831013608e-01 -3.5690713334427648e-01 -1.9636066786989381e+00 + 21 6.0524643645662579e-01 7.0314728523699110e-01 -2.2349906198624576e+00 + 22 -1.0299517357238845e+00 -6.7850914711871291e-01 8.1029011311054200e-01 + 23 4.2470529926725875e-01 -2.4638138118278141e-02 1.4247005067519156e+00 24 4.1516966455944304e-01 -1.5912776575035221e+00 9.3767616296745859e-01 25 3.0070697634261156e-01 1.0957067953103508e+00 -1.8209981159009775e-01 26 -7.1587664090205461e-01 4.9557086219317126e-01 -7.5557635137736079e-01 + 27 -1.4554421797154906e-02 1.1056084388051551e-01 -3.5467198058544314e-02 + 28 -2.8257906393508312e-02 -6.6089589395261994e-02 5.7412954785297787e-04 + 29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02 ... diff --git a/unittest/force-styles/tests/angle-quartic.yaml b/unittest/force-styles/tests/angle-quartic.yaml index 1245f7a71b..42f286a11c 100644 --- a/unittest/force-styles/tests/angle-quartic.yaml +++ b/unittest/force-styles/tests/angle-quartic.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 21:09:28 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 111.0 45.0 -5.0 2.0 3 120.0 50.0 -9.5 -1.5 4 108.5 100.0 5.0 -2.0 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 41.0458477552901 init_stress: ! |2- 8.9219936238979074e+01 -8.4659896678146225e+01 -4.5600395608328208e+00 9.1474094820946405e+01 -2.5970677094019297e+01 -1.7436792207668637e+00 init_forces: ! |2 - 21 3.3782476603682650e+00 4.2290078847897892e+00 -1.2638535351292170e+01 - 22 -6.0156776517253148e+00 -4.1014858187180927e+00 4.4678979167928112e+00 - 23 2.6374299913570498e+00 -1.2752206607169603e-01 8.1706374344993584e+00 - 19 -1.9216019382035907e+00 -2.3939259598314173e+00 2.8503423929584120e+00 - 18 1.5693889356236790e-01 1.6400066260705177e+00 -6.6556776293982676e+00 - 20 1.7646630446412228e+00 7.5391933376089948e-01 3.8053352364398561e+00 - 28 -6.2670131824814423e-01 -1.4068255489507977e+00 3.2680438458290273e-02 + 1 4.8022594085382373e+01 7.4684610857333489e+00 -3.1585942438177707e+01 + 2 -1.1172658072754227e+00 -9.0462291249476792e+00 -7.2742747488602291e+00 + 3 -6.5649615969867270e+00 5.1788140345142175e+01 5.0352071932004861e+01 4 -1.6179136028073493e+01 -2.4462875151875991e+01 1.3137258098814669e+01 + 5 -4.4551805212962975e+01 -4.6760978888881695e+01 -2.2798246832268603e+01 + 6 4.7596133885188237e+01 -8.8733770961824039e+00 -3.0815175228229382e+01 + 7 -1.6680750910954941e+01 1.4883375002140310e+01 -3.6350862263043013e+00 + 8 -5.5696067817406618e+00 -2.4497196872169894e+01 7.7788086989337131e+01 + 9 -1.5553406382929449e+01 1.6140400348569258e+01 -4.1370659686128564e-01 10 1.0898986869462728e+01 3.9509031663574078e+01 -6.4542955775408899e+01 11 -2.1169013493623815e+01 -7.2124400996776874e+00 9.6040829656769322e+00 12 -1.2046445211756732e+01 -9.5650692405865598e+00 -8.4621174523706451e+00 + 13 2.9050237664837049e+00 7.3484008620017702e+00 -1.0256500208909891e-01 14 1.5514961320819891e+01 -9.1687270338536226e+00 -6.7020890356184353e+00 - 3 -6.5649615969867270e+00 5.1788140345142175e+01 5.0352071932004861e+01 - 6 4.7596133885188237e+01 -8.8733770961824039e+00 -3.0815175228229382e+01 - 7 -1.6680750910954941e+01 1.4883375002140310e+01 -3.6350862263043013e+00 15 1.2462880338742753e+01 -6.2171029825972948e+00 1.8356058192142388e+01 - 8 -5.5696067817406618e+00 -2.4497196872169894e+01 7.7788086989337131e+01 - 9 -1.5553406382929449e+01 1.6140400348569258e+01 -4.1370659686128564e-01 16 5.6723320122339960e-01 1.0660807008290243e+01 6.0182700098514026e+00 17 1.4645779590011379e+00 -1.9946198246783553e+00 1.0763311483612115e+00 - 5 -4.4551805212962975e+01 -4.6760978888881695e+01 -2.2798246832268603e+01 - 13 2.9050237664837049e+00 7.3484008620017702e+00 -1.0256500208909891e-01 - 2 -1.1172658072754227e+00 -9.0462291249476792e+00 -7.2742747488602291e+00 - 1 4.8022594085382373e+01 7.4684610857333489e+00 -3.1585942438177707e+01 - 27 -2.8661525615948458e-01 2.3528867249007490e+00 -8.0147131396639093e-01 - 29 9.1331657440762881e-01 -9.4606117594995109e-01 7.6879087550810066e-01 + 18 1.5693889356236790e-01 1.6400066260705177e+00 -6.6556776293982676e+00 + 19 -1.9216019382035907e+00 -2.3939259598314173e+00 2.8503423929584120e+00 + 20 1.7646630446412228e+00 7.5391933376089948e-01 3.8053352364398561e+00 + 21 3.3782476603682650e+00 4.2290078847897892e+00 -1.2638535351292170e+01 + 22 -6.0156776517253148e+00 -4.1014858187180927e+00 4.4678979167928112e+00 + 23 2.6374299913570498e+00 -1.2752206607169603e-01 8.1706374344993584e+00 24 -1.2988256046031121e+00 5.0486120937755166e+00 -3.0057499894293294e+00 25 -1.0418441501049831e+00 -3.4905722378894088e+00 5.7086156211150829e-01 26 2.3406697547080952e+00 -1.5580398558861079e+00 2.4348884273178211e+00 + 27 -2.8661525615948458e-01 2.3528867249007490e+00 -8.0147131396639093e-01 + 28 -6.2670131824814423e-01 -1.4068255489507977e+00 3.2680438458290273e-02 + 29 9.1331657440762881e-01 -9.4606117594995109e-01 7.6879087550810066e-01 run_energy: 29.1502240990426 run_stress: ! |2- 6.7042207793770658e+01 -7.3107350065369147e+01 6.0651422715984635e+00 5.7540451643703122e+01 -2.5791549664995877e+01 -1.5308659267071452e+01 run_forces: ! |2 - 21 6.1228887112492458e-01 7.1133508406083412e-01 -2.2610073612225863e+00 - 22 -1.0420455963088935e+00 -6.8645646043483677e-01 8.1967897514834509e-01 - 23 4.2975672518396890e-01 -2.4878623625997381e-02 1.4413283860742414e+00 - 19 9.8413110740128806e-01 1.2535706485393892e+00 -1.5396471964240221e+00 - 18 -1.1728343467585933e-01 -8.9608593127973857e-01 3.5063388996752507e+00 - 20 -8.6684767272542873e-01 -3.5748471725965059e-01 -1.9666917032512286e+00 - 28 -2.8483529459502294e-02 -6.6616967348837736e-02 5.7864060974736550e-04 + 1 3.6505789840992350e+01 1.1382172519452340e+01 -1.6875444601860664e+01 + 2 -1.7716323417624196e+00 -1.3768088852791305e+01 -1.1479285999653328e+01 + 3 -7.5168987159123155e+00 3.1094483404615445e+01 3.8504999248894983e+01 4 -1.1662621900315891e+01 -1.4143057614013497e+01 1.1699960518779212e+01 + 5 -3.5082415370053397e+01 -3.4273036378440537e+01 -2.0798846041201188e+01 + 6 4.4144378475751395e+01 -5.9596786168782065e+00 -2.5355426543615081e+01 + 7 -1.4716836057781308e+01 1.3465396691744385e+01 -3.1116020272731171e+00 + 8 -7.8265825645814804e+00 -2.3835380160539565e+01 6.2777165990707303e+01 + 9 -1.2958821825205867e+01 1.3585230611436817e+01 -6.6441623486441470e-01 10 1.2011527626439079e+01 3.3455416635530291e+01 -4.9114814894541034e+01 11 -2.0302324661356725e+01 -3.8324358769074571e+00 8.0903961686405310e+00 12 -6.4231252649457105e+00 -1.2762378393911021e+01 -4.6797365453575672e+00 + 13 8.1367027229927757e-01 2.1471772074435997e+00 1.9791984184110607e+00 14 1.3080567738382573e+01 -4.5027878071955296e-01 -4.8692982659115724e+00 - 3 -7.5168987159123155e+00 3.1094483404615445e+01 3.8504999248894983e+01 - 6 4.4144378475751395e+01 -5.9596786168782065e+00 -2.5355426543615081e+01 - 7 -1.4716836057781308e+01 1.3465396691744385e+01 -3.1116020272731171e+00 15 7.4303134887284399e+00 -3.4674445784365719e+00 9.4896710017867782e+00 - 8 -7.8265825645814804e+00 -2.3835380160539565e+01 6.2777165990707303e+01 - 9 -1.2958821825205867e+01 1.3585230611436817e+01 -6.6441623486441470e-01 16 3.7309073685486296e+00 8.1130889110521132e+00 4.0047679021986848e+00 17 5.4410389077337018e-01 -7.5118672863729063e-01 4.0271190485941960e-01 - 5 -3.5082415370053397e+01 -3.4273036378440537e+01 -2.0798846041201188e+01 - 13 8.1367027229927757e-01 2.1471772074435997e+00 1.9791984184110607e+00 - 2 -1.7716323417624196e+00 -1.3768088852791305e+01 -1.1479285999653328e+01 - 1 3.6505789840992350e+01 1.1382172519452340e+01 -1.6875444601860664e+01 - 27 -1.4670545669870434e-02 1.1144302048037638e-01 -3.5750197695858035e-02 - 29 4.3154075129372728e-02 -4.4826053131538646e-02 3.5171557086110666e-02 + 18 -1.1728343467585933e-01 -8.9608593127973857e-01 3.5063388996752507e+00 + 19 9.8413110740128806e-01 1.2535706485393892e+00 -1.5396471964240221e+00 + 20 -8.6684767272542873e-01 -3.5748471725965059e-01 -1.9666917032512286e+00 + 21 6.1228887112492458e-01 7.1133508406083412e-01 -2.2610073612225863e+00 + 22 -1.0420455963088935e+00 -6.8645646043483677e-01 8.1967897514834509e-01 + 23 4.2975672518396890e-01 -2.4878623625997381e-02 1.4413283860742414e+00 24 4.1477192992804562e-01 -1.5897532403332193e+00 9.3677806890565296e-01 25 3.0042900402130596e-01 1.0946631641767579e+00 -1.8191974356268292e-01 26 -7.1520093394935158e-01 4.9509007615646139e-01 -7.5485832534297004e-01 + 27 -1.4670545669870434e-02 1.1144302048037638e-01 -3.5750197695858035e-02 + 28 -2.8483529459502294e-02 -6.6616967348837736e-02 5.7864060974736550e-04 + 29 4.3154075129372728e-02 -4.4826053131538646e-02 3.5171557086110666e-02 ... diff --git a/unittest/force-styles/tests/angle-table_linear.yaml b/unittest/force-styles/tests/angle-table_linear.yaml index 76cab56212..90001248d3 100644 --- a/unittest/force-styles/tests/angle-table_linear.yaml +++ b/unittest/force-styles/tests/angle-table_linear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2020 -date_generated: Sun Jun 14 14:43:01 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 ${input_dir}/angle_table.txt harmonic_2 3 ${input_dir}/angle_table.txt harmonic_3 4 ${input_dir}/angle_table.txt harmonic_4 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 41.5339263499027 init_stress: ! |2- 8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00 init_forces: ! |2 - 21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01 - 22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00 - 23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00 - 19 -1.9328033033421668e+00 -2.4078805870919702e+00 2.8669575541313530e+00 - 18 1.5785371874873322e-01 1.6495665212200166e+00 -6.6944747776990425e+00 - 20 1.7749495845934335e+00 7.5831406587195360e-01 3.8275172235676891e+00 - 28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02 + 1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01 + 2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00 + 3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01 4 -1.6032230038990630e+01 -2.4560529343731371e+01 1.2891625920422312e+01 + 5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01 + 6 4.7083124388174781e+01 -9.5212933434476099e+00 -3.2526392870546793e+01 + 7 -1.6208182775476292e+01 1.4458587960739091e+01 -3.5314745459502683e+00 + 8 -6.5664612141880756e+00 -2.5126850154274244e+01 8.2187944731423272e+01 + 9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01 10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01 11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00 12 -1.0772126658369590e+01 -1.0807367300158258e+01 -9.6049647456797800e+00 + 13 2.8847886813946344e+00 7.2973241014859340e+00 -1.0414233993843336e-01 14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00 - 3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01 - 6 4.7083124388174781e+01 -9.5212933434476099e+00 -3.2526392870546793e+01 - 7 -1.6208182775476292e+01 1.4458587960739091e+01 -3.5314745459502683e+00 15 1.2402914209534778e+01 -6.2644630791613931e+00 1.8484576795819923e+01 - 8 -6.5664612141880756e+00 -2.5126850154274244e+01 8.2187944731423272e+01 - 9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01 16 3.8927757686510400e-01 1.0690061587911154e+01 6.1542759189377394e+00 17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00 - 5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01 - 13 2.8847886813946344e+00 7.2973241014859340e+00 -1.0414233993843336e-01 - 2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00 - 1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01 - 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01 - 29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01 + 18 1.5785371874873322e-01 1.6495665212200166e+00 -6.6944747776990425e+00 + 19 -1.9328033033421668e+00 -2.4078805870919702e+00 2.8669575541313530e+00 + 20 1.7749495845934335e+00 7.5831406587195360e-01 3.8275172235676891e+00 + 21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01 + 22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00 + 23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00 24 -1.3053945393770572e+00 5.0741459325183218e+00 -3.0209518576072987e+00 25 -1.0471133765834273e+00 -3.5082261409793825e+00 5.7374874908501183e-01 26 2.3525079159604845e+00 -1.5659197915389398e+00 2.4472031085222867e+00 + 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01 + 28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02 + 29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01 run_energy: 29.2317863480852 run_stress: ! |2- 6.7161703985479718e+01 -7.4680138065367359e+01 7.5184340798876548e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428691e+01 run_forces: ! |2 - 21 6.0524643645662701e-01 7.0314728523699266e-01 -2.2349906198624625e+00 - 22 -1.0299517357238868e+00 -6.7850914711871446e-01 8.1029011311054377e-01 - 23 4.2470529926725969e-01 -2.4638138118278197e-02 1.4247005067519189e+00 - 19 9.8256914435042142e-01 1.2515894863018673e+00 -1.5372413162209075e+00 - 18 -1.1709942604030243e-01 -8.9468235295759790e-01 3.5008479949198064e+00 - 20 -8.6546971831011899e-01 -3.5690713334426938e-01 -1.9636066786988988e+00 - 28 -2.8257906393443971e-02 -6.6089589395111600e-02 5.7412954785172193e-04 + 1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01 + 2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01 + 3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920087e+01 4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700624e+01 + 5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01 + 6 4.3880849952881213e+01 -6.1732167988806488e+00 -2.6034788339533911e+01 + 7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00 + 8 -8.5333281419768152e+00 -2.4737111100998341e+01 6.5176870591189896e+01 + 9 -1.2996571868203626e+01 1.3674206710496637e+01 -6.7871105914534136e-01 10 1.1736432849972303e+01 3.5147252452549331e+01 -4.9691358934493358e+01 11 -1.9930599656448692e+01 -3.2836744898198695e+00 7.6150969595859648e+00 12 -5.8293065548538641e+00 -1.3423749355667574e+01 -5.2738511429384252e+00 + 13 7.7658418286979858e-01 2.0512357329016981e+00 1.8932242747136030e+00 14 1.2984672111772394e+01 -7.2763363322055064e-01 -4.8588140465034968e+00 - 3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920087e+01 - 6 4.3880849952881213e+01 -6.1732167988806488e+00 -2.6034788339533911e+01 - 7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00 15 7.4743142834562475e+00 -3.4640965582760912e+00 9.4855052919847456e+00 - 8 -8.5333281419768152e+00 -2.4737111100998341e+01 6.5176870591189896e+01 - 9 -1.2996571868203626e+01 1.3674206710496637e+01 -6.7871105914534136e-01 16 3.6043562512330527e+00 8.0382102532623314e+00 4.0048096667552047e+00 17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01 - 5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01 - 13 7.7658418286979858e-01 2.0512357329016981e+00 1.8932242747136030e+00 - 2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01 - 1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01 - 27 -1.4554421797121797e-02 1.1056084388026395e-01 -3.5467198058463670e-02 - 29 4.2812328190565768e-02 -4.4471254485152351e-02 3.4893068510611948e-02 + 18 -1.1709942604030243e-01 -8.9468235295759790e-01 3.5008479949198064e+00 + 19 9.8256914435042142e-01 1.2515894863018673e+00 -1.5372413162209075e+00 + 20 -8.6546971831011899e-01 -3.5690713334426938e-01 -1.9636066786988988e+00 + 21 6.0524643645662701e-01 7.0314728523699266e-01 -2.2349906198624625e+00 + 22 -1.0299517357238868e+00 -6.7850914711871446e-01 8.1029011311054377e-01 + 23 4.2470529926725969e-01 -2.4638138118278197e-02 1.4247005067519189e+00 24 4.1516966455942839e-01 -1.5912776575034653e+00 9.3767616296742518e-01 25 3.0070697634260080e-01 1.0957067953103117e+00 -1.8209981159009125e-01 26 -7.1587664090202918e-01 4.9557086219315349e-01 -7.5557635137733392e-01 + 27 -1.4554421797121797e-02 1.1056084388026395e-01 -3.5467198058463670e-02 + 28 -2.8257906393443971e-02 -6.6089589395111600e-02 5.7412954785172193e-04 + 29 4.2812328190565768e-02 -4.4471254485152351e-02 3.4893068510611948e-02 ... diff --git a/unittest/force-styles/tests/angle-table_spline.yaml b/unittest/force-styles/tests/angle-table_spline.yaml index 54a5f6cf56..4594294e24 100644 --- a/unittest/force-styles/tests/angle-table_spline.yaml +++ b/unittest/force-styles/tests/angle-table_spline.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2020 -date_generated: Sun Jun 14 14:43:02 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 ${input_dir}/angle_table.txt harmonic_2 3 ${input_dir}/angle_table.txt harmonic_3 4 ${input_dir}/angle_table.txt harmonic_4 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 41.530817896491 init_stress: ! |2- 8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00 init_forces: ! |2 - 21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01 - 22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00 - 23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00 - 19 -1.9328033033421659e+00 -2.4078805870919697e+00 2.8669575541313526e+00 - 18 1.5785371874873277e-01 1.6495665212200161e+00 -6.6944747776990408e+00 - 20 1.7749495845934331e+00 7.5831406587195349e-01 3.8275172235676886e+00 - 28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02 + 1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01 + 2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00 + 3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01 4 -1.6032230038990630e+01 -2.4560529343731371e+01 1.2891625920422312e+01 + 5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01 + 6 4.7083124388174781e+01 -9.5212933434476028e+00 -3.2526392870546793e+01 + 7 -1.6208182775476288e+01 1.4458587960739088e+01 -3.5314745459502666e+00 + 8 -6.5664612141880756e+00 -2.5126850154274251e+01 8.2187944731423272e+01 + 9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01 10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01 11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00 12 -1.0772126658369590e+01 -1.0807367300158258e+01 -9.6049647456797800e+00 + 13 2.8847886813946353e+00 7.2973241014859322e+00 -1.0414233993843336e-01 14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00 - 3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01 - 6 4.7083124388174781e+01 -9.5212933434476028e+00 -3.2526392870546793e+01 - 7 -1.6208182775476288e+01 1.4458587960739088e+01 -3.5314745459502666e+00 15 1.2402914209534778e+01 -6.2644630791613913e+00 1.8484576795819923e+01 - 8 -6.5664612141880756e+00 -2.5126850154274251e+01 8.2187944731423272e+01 - 9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01 16 3.8927757686510400e-01 1.0690061587911154e+01 6.1542759189377394e+00 17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00 - 5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01 - 13 2.8847886813946353e+00 7.2973241014859322e+00 -1.0414233993843336e-01 - 2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00 - 1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01 - 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01 - 29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01 + 18 1.5785371874873277e-01 1.6495665212200161e+00 -6.6944747776990408e+00 + 19 -1.9328033033421659e+00 -2.4078805870919697e+00 2.8669575541313526e+00 + 20 1.7749495845934331e+00 7.5831406587195349e-01 3.8275172235676886e+00 + 21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01 + 22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00 + 23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00 24 -1.3053945393770572e+00 5.0741459325183218e+00 -3.0209518576072987e+00 25 -1.0471133765834273e+00 -3.5082261409793825e+00 5.7374874908501183e-01 26 2.3525079159604845e+00 -1.5659197915389398e+00 2.4472031085222867e+00 + 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01 + 28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02 + 29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01 run_energy: 29.2286477697792 run_stress: ! 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| atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 111 3 120 4 108.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! 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| pair adp pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-atm.yaml b/unittest/force-styles/tests/atomic-pair-atm.yaml index 051b37f9a6..3297ae8ba6 100644 --- a/unittest/force-styles/tests/atomic-pair-atm.yaml +++ b/unittest/force-styles/tests/atomic-pair-atm.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Tue May 26 18:19:54 202 -epsilon: 5.0e-12 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:20 202 +epsilon: 5e-12 prerequisites: ! | pair atm pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-beck.yaml b/unittest/force-styles/tests/atomic-pair-beck.yaml index 1155cb6282..6977253a24 100644 --- a/unittest/force-styles/tests/atomic-pair-beck.yaml +++ b/unittest/force-styles/tests/atomic-pair-beck.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 29 23:03:56 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:21 202 epsilon: 5e-13 prerequisites: ! | pair beck diff --git a/unittest/force-styles/tests/atomic-pair-eam.yaml b/unittest/force-styles/tests/atomic-pair-eam.yaml index d88c2c16f1..3ddaf0be85 100644 --- a/unittest/force-styles/tests/atomic-pair-eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 15 Jun 2020 -date_generated: Thu Jun 25 12:25:55 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:21 202 epsilon: 6e-12 prerequisites: ! | pair eam @@ -17,75 +17,75 @@ natoms: 32 init_vdwl: -368.582927487109 init_coul: 0 init_stress: ! |- - 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"" @@ -10,6 +10,7 @@ input_file: in.metal pair_style: eam/alloy pair_coeff: ! | * * CuNi.eam.alloy Cu Ni +extract: ! "" natoms: 32 init_vdwl: -118.717513292074 init_coul: 0 diff --git a/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml index e61665aaa1..c14e6f7e7f 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 15 Jun 2020 -date_generated: Thu Jun 25 11:40:47 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:21 202 epsilon: 7.5e-12 prerequisites: ! | pair eam/alloy @@ -13,78 +13,78 @@ pair_coeff: ! | * * CuNi.eam.alloy Cu Ni extract: ! 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"" @@ -10,6 +10,7 @@ input_file: in.metal pair_style: eam/fs pair_coeff: ! | * * AlFe_mm.eam.fs Al Fe +extract: ! "" natoms: 32 init_vdwl: -108.262111462389 init_coul: 0 diff --git a/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml index daf966bac7..35c9842ffd 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 15 Jun 2020 -date_generated: Thu Jun 25 11:40:47 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:21 202 epsilon: 7.5e-12 prerequisites: ! | pair eam/fs @@ -16,75 +16,75 @@ natoms: 32 init_vdwl: -2496.58372622189 init_coul: 0 init_stress: ! |2- - 2.3033019789741047e+03 2.1157417403923514e+03 2.0201355767290902e+03 1.3625967475024967e+02 -4.9118825128592029e+01 8.0062189596557349e+00 + 2.3033019789742661e+03 2.1157417403924674e+03 2.0201355767292255e+03 1.3625967475023566e+02 -4.9118825128602921e+01 8.0062189596547757e+00 init_forces: ! |2 - 1 3.2793593861926894e+01 6.4571740367787598e+01 -2.1289279778598913e+00 - 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25 1.5037085122623180e+03 6.9844106766958621e+03 3.2093828527254896e+03 - 26 1.3948771623559989e+04 -1.2357848450183317e+04 -1.9266918517779788e+04 - 27 -2.3736463612225989e+03 1.7097162179598547e+03 9.9541308990791049e+02 - 28 8.2302550220349713e+03 -1.5285255401371217e+03 1.6767520845541083e+04 - 29 1.2644427071475491e+03 3.0966783186225307e+03 1.2562218506756633e+03 - 30 -6.1186918063631140e+02 3.2678985634373731e+02 3.1389427530946418e+03 - 31 3.6223572246865723e+02 -3.9937104153443983e+02 7.4861364047401173e+02 - 32 5.2799586554934969e+01 4.7896785990086791e+01 2.3701962771752182e+01 + 1 -1.8801881199148458e+04 -2.2952295535469352e+03 7.7538322152247383e+03 + 2 -4.1204309984197334e+03 3.9974180085520161e+03 4.3473920721632112e+03 + 3 -5.3203316436748594e+02 -2.0904013776411184e+03 -2.1889617008631431e+03 + 4 4.2748949639633173e+02 -9.0574308491181478e+02 -3.1452289507637914e+02 + 5 9.6209046948317446e+03 -8.2581113904264603e+03 -1.0446350545429854e+04 + 6 8.9357703719184319e+03 -2.1627075238994184e+03 -2.7910760895156991e+03 + 7 -1.6771483557857369e+04 1.6311574435610341e+04 2.9013646076183682e+03 + 8 4.9281165530365621e+02 -1.9418868071714874e+03 -1.6251488823913426e+03 + 9 -5.8575452704640873e+02 6.4867039915368377e+02 -1.1994332775825942e+03 + 10 -7.5002177028345614e+00 1.3371970267937689e+02 1.7086029496424061e+02 + 11 -7.4112330774615361e+02 4.9496307880222332e+02 -2.7399350083368324e+02 + 12 9.4442081296443791e+02 5.5726294596565708e+02 -4.7445042822601414e+02 + 13 -2.9823453070252062e+03 -1.1243383556731740e+03 2.0393260589681911e+03 + 14 1.4690379110332547e+03 6.8718012562597742e+03 7.4104265907921035e+02 + 15 2.9352021540988142e+02 -6.8464019908234192e+01 -1.5697867591334168e+03 + 16 -1.1187452835505010e+03 -5.0942719099583314e+02 6.1184598184253332e+02 + 17 -1.7474509810876184e+03 -6.0457148035538985e+03 -1.6485264046696857e+03 + 18 4.4607104164218839e+02 3.4893057128797358e+02 -1.0683802675857785e+03 + 19 2.6846560299595858e+03 -1.9604404111237598e+03 7.5179155996229490e+00 + 20 3.1467440677839100e+01 -1.9394341540596773e+02 -1.5452870297451892e+02 + 21 -4.8572604737843825e+01 -5.2368368433832586e+01 5.2006926244005250e+01 + 22 -3.1057917866565498e+02 -3.6203364410569316e+02 -1.9818927476283139e+02 + 23 -3.2519516257161484e+02 1.7981634008567814e+03 -1.0689607287024155e+03 + 24 3.7024818762006720e+02 -1.0714406761271687e+03 -4.7575775136767851e+02 + 25 1.5037085122622909e+03 6.9844106766958512e+03 3.2093828527254800e+03 + 26 1.3948771623560078e+04 -1.2357848450183492e+04 -1.9266918517779883e+04 + 27 -2.3736463612226107e+03 1.7097162179598649e+03 9.9541308990792004e+02 + 28 8.2302550220349567e+03 -1.5285255401371560e+03 1.6767520845541123e+04 + 29 1.2644427071474988e+03 3.0966783186225189e+03 1.2562218506756606e+03 + 30 -6.1186918063634471e+02 3.2678985634374203e+02 3.1389427530948551e+03 + 31 3.6223572246865859e+02 -3.9937104153443727e+02 7.4861364047401298e+02 + 32 5.2799586554932908e+01 4.7896785990086244e+01 2.3701962771751898e+01 ... diff --git a/unittest/force-styles/tests/atomic-pair-eim.yaml b/unittest/force-styles/tests/atomic-pair-eim.yaml index 56d18874f2..2518ea0a86 100644 --- a/unittest/force-styles/tests/atomic-pair-eim.yaml +++ b/unittest/force-styles/tests/atomic-pair-eim.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Tue May 26 21:02:07 202 -epsilon: 1.0e-11 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 +epsilon: 1e-11 prerequisites: ! | pair eim pre_commands: ! "" @@ -18,16 +18,31 @@ init_coul: 0 init_stress: ! |2- 3.9849889936779880e+02 3.9964339700077471e+02 4.2394135449088486e+02 1.1463564258428973e+00 -1.0274413432821488e+01 -1.2970065269285907e+01 init_forces: ! |2 + 1 8.0103535392720087e+00 3.1426920151730635e+00 3.4432414902845636e+00 + 2 -4.6058350759501634e+00 -1.7696222429563585e-01 1.2835247737947871e+01 + 3 -1.1101970578199474e+01 1.6991567119823866e+01 -4.2931181929953039e+00 + 4 9.3349085217471437e+00 -1.2787267197039046e+01 -7.6473646661322343e+00 + 5 -8.8100786145124399e+00 6.8938393850433055e+00 5.7845676003837783e+00 + 6 -1.9817602093898685e+00 -1.4698920165672564e+00 8.3864236036495630e+00 + 7 -2.1987726630646489e+00 1.0711163729951210e+01 -8.9882820833406658e+00 8 -2.8632005169579426e+00 -1.6766282379761009e+01 -8.1471344951824900e+00 + 9 3.4234677991506528e+00 -2.2025093327039980e-01 -9.0172545500186239e+00 10 -4.8546946398502202e+00 -1.3790722326676514e+00 -1.3182700977635438e+01 11 -1.0981906235035666e+01 -5.1015254568696760e+00 -2.5796201204013713e+00 + 12 1.1263174501949301e+01 1.3836384497831720e+00 -6.2834767763588353e+00 13 1.5877127067226078e+00 1.9219788099814936e+00 -1.1898492474856633e+01 + 14 3.3772891513336045e+00 -9.2509023857225525e+00 1.7056604095516764e+01 15 -2.6043922776971544e+00 5.3413920818526606e+00 -1.0199039019525202e+01 16 9.7874817215382581e+00 -1.5640930463156417e+00 -6.6704345097904190e+00 + 17 1.0466913935945506e+01 8.1533909235111164e+00 4.0039456239232676e+00 18 -1.8781447727003574e+01 -6.6630071844661121e+00 -1.0192218659089560e+01 19 -8.3573166826006791e+00 -1.7180346896228524e+01 1.1259223718469038e+00 + 20 1.1686413089339482e+01 -6.7833853951212770e+00 5.1663329889591179e+00 + 21 3.8229744792438023e+00 1.2903312167530217e+01 7.6107607924495237e+00 22 1.3536487384998078e-01 -1.8377174710391476e+01 -3.4375187701989057e-01 + 23 2.9632226502433872e+00 1.4845062813941942e+01 -3.6524486544817436e+00 24 1.1702112629407399e+01 -2.4848776724901764e+00 8.8024800077902068e+00 + 25 2.0519654777845975e+01 7.3223829469595536e+00 3.2684335271918572e+00 26 -8.1949807620733015e+00 -4.8970960289285559e+00 7.5536629924560534e+00 27 -8.4464677543434741e-01 2.7187496116070875e+00 4.1344397017621617e+00 28 -8.6900542631052939e+00 4.9817111409224157e+00 2.1532978415328961e+00 @@ -35,36 +50,36 @@ init_forces: ! |2 30 -4.4268691057672088e-01 1.8614184084637593e+00 -3.0635131466682086e+00 31 3.1796191004214864e+00 -2.9038638862283421e+00 1.3534160908852291e+01 32 -1.5023162437974118e+01 -1.0281185077172976e+00 1.4167924044403386e+00 - 4 9.3349085217471437e+00 -1.2787267197039046e+01 -7.6473646661322343e+00 - 9 3.4234677991506528e+00 -2.2025093327039980e-01 -9.0172545500186239e+00 - 12 1.1263174501949301e+01 1.3836384497831720e+00 -6.2834767763588353e+00 - 20 1.1686413089339482e+01 -6.7833853951212770e+00 5.1663329889591179e+00 - 25 2.0519654777845975e+01 7.3223829469595536e+00 3.2684335271918572e+00 - 3 -1.1101970578199474e+01 1.6991567119823866e+01 -4.2931181929953039e+00 - 7 -2.1987726630646489e+00 1.0711163729951210e+01 -8.9882820833406658e+00 - 21 3.8229744792438023e+00 1.2903312167530217e+01 7.6107607924495237e+00 - 23 2.9632226502433872e+00 1.4845062813941942e+01 -3.6524486544817436e+00 - 17 1.0466913935945506e+01 8.1533909235111164e+00 4.0039456239232676e+00 - 2 -4.6058350759501634e+00 -1.7696222429563585e-01 1.2835247737947871e+01 - 6 -1.9817602093898685e+00 -1.4698920165672564e+00 8.3864236036495630e+00 - 14 3.3772891513336045e+00 -9.2509023857225525e+00 1.7056604095516764e+01 - 5 -8.8100786145124399e+00 6.8938393850433055e+00 5.7845676003837783e+00 - 1 8.0103535392720087e+00 3.1426920151730635e+00 3.4432414902845636e+00 run_vdwl: 122.202735196696 run_coul: 0 run_stress: ! |2- 3.4380556379381511e+02 3.4108042955292865e+02 3.6400846317693936e+02 4.9614126800758174e-01 -9.9439839758416682e+00 -1.1841677419289216e+01 run_forces: ! |2 + 1 6.0857607918334917e+00 2.1218203466742889e+00 2.6856606282317652e+00 + 2 -4.1577550735915674e+00 -5.7865744963177157e-01 1.1523121453859590e+01 + 3 -7.8053297493962726e+00 1.1887214267198683e+01 -3.2460992289834332e+00 + 4 8.1080116696133544e+00 -1.0789261354289245e+01 -6.7556421479437878e+00 + 5 -5.9977109572586702e+00 5.0829170695584294e+00 4.3252899456557543e+00 + 6 -1.1774871337125217e+00 -1.2770796219367506e+00 7.4518654076934867e+00 + 7 -2.8549810374112694e-01 8.2282626857675218e+00 -6.4305323521837856e+00 8 -2.7659955642929752e+00 -1.3971135305951176e+01 -7.8342515967184339e+00 + 9 2.6889982519418596e+00 -4.7827118680275160e-01 -7.7051710490703158e+00 10 -3.3257144845831861e+00 -5.8510594418036477e-01 -9.2686733430468120e+00 11 -8.3892766023939860e+00 -3.0246878402629132e+00 -2.9027093347714379e+00 + 12 8.4999192896356810e+00 2.4240920506421961e+00 -4.3101637900279632e+00 13 9.0226620749142450e-01 1.0044404705860035e+00 -9.4069063946105551e+00 + 14 2.1079055275251330e+00 -5.3042488908894585e+00 1.3182185305943696e+01 15 -1.0208202060412843e+00 4.1422863614573080e+00 -9.0440067304128231e+00 16 4.0045475207907701e+00 -1.6120893712409301e-01 -4.7527492142657453e+00 + 17 7.9617411834294964e+00 5.6302197041026689e+00 2.0734601036697562e+00 18 -1.5811894747868804e+01 -5.7642264133192471e+00 -7.6690034686865598e+00 19 -6.9307071966841525e+00 -1.4663516993961514e+01 1.0223899016280067e+00 + 20 1.0207174804826836e+01 -6.3154531879982176e+00 5.0243823168161867e+00 + 21 1.3382393279924647e+00 9.1670844574857036e+00 4.6483601255583356e+00 22 1.0600019847250368e+00 -1.5642060404695211e+01 -1.0267971561794753e+00 + 23 5.9734107032207051e-01 1.0202156536638823e+01 -1.1235706443984697e+00 24 8.2900528878653095e+00 -2.5851699687669250e+00 7.4423513246948509e+00 + 25 1.7486205632839102e+01 6.2967785926326680e+00 2.4007943747602485e+00 26 -4.5801163729457857e+00 -1.3117973025687979e+00 1.8620718510196819e+00 27 -1.0168776045802588e+00 5.7619619612797357e-01 4.0239087026639924e+00 28 -9.5036762856329151e+00 4.7848406477520644e+00 2.8493906400405771e+00 @@ -72,19 +87,4 @@ run_forces: ! |2 30 7.3706368544374035e-01 3.7909839787461745e+00 -2.0812605330187393e+00 31 2.5225616441946235e+00 -1.6842946688758833e+00 1.1333524346595516e+01 32 -8.4661754089193586e+00 1.4669428094812473e+00 2.6279654608994747e+00 - 4 8.1080116696133544e+00 -1.0789261354289245e+01 -6.7556421479437878e+00 - 9 2.6889982519418596e+00 -4.7827118680275160e-01 -7.7051710490703158e+00 - 12 8.4999192896356810e+00 2.4240920506421961e+00 -4.3101637900279632e+00 - 20 1.0207174804826836e+01 -6.3154531879982176e+00 5.0243823168161867e+00 - 25 1.7486205632839102e+01 6.2967785926326680e+00 2.4007943747602485e+00 - 3 -7.8053297493962726e+00 1.1887214267198683e+01 -3.2460992289834332e+00 - 7 -2.8549810374112694e-01 8.2282626857675218e+00 -6.4305323521837856e+00 - 21 1.3382393279924647e+00 9.1670844574857036e+00 4.6483601255583356e+00 - 23 5.9734107032207051e-01 1.0202156536638823e+01 -1.1235706443984697e+00 - 17 7.9617411834294964e+00 5.6302197041026689e+00 2.0734601036697562e+00 - 2 -4.1577550735915674e+00 -5.7865744963177157e-01 1.1523121453859590e+01 - 6 -1.1774871337125217e+00 -1.2770796219367506e+00 7.4518654076934867e+00 - 14 2.1079055275251330e+00 -5.3042488908894585e+00 1.3182185305943696e+01 - 5 -5.9977109572586702e+00 5.0829170695584294e+00 4.3252899456557543e+00 - 1 6.0857607918334917e+00 2.1218203466742889e+00 2.6856606282317652e+00 ... diff --git a/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml b/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml index 8378d55517..43e2495cf3 100644 --- a/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Mon May 18 14:22:49 202 -epsilon: 5.0e-12 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 +epsilon: 5e-12 prerequisites: ! | pair eam/fs pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml b/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml index 29794bc9ed..8abcdc5cc1 100644 --- a/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml +++ b/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Mon May 18 14:23:15 202 -epsilon: 5.0e-12 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 +epsilon: 5e-12 prerequisites: ! | pair eam/fs pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-kim_lj.yaml b/unittest/force-styles/tests/atomic-pair-kim_lj.yaml new file mode 100644 index 0000000000..4d3c0bc544 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-kim_lj.yaml @@ -0,0 +1,93 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:03:08 202 +epsilon: 5e-13 +prerequisites: ! | + pair kim +pre_commands: ! | + variable units index real + variable newton_pair delete + variable newton_pair index on +post_commands: ! | + velocity all scale 100.0 +input_file: in.metal +pair_style: kim ex_model_Ar_P_LJ +pair_coeff: ! | + * * Ar Ar +extract: ! "" +natoms: 32 +init_vdwl: 9544.77366960673 +init_coul: 0 +init_stress: ! |2- + 4.2681474951103082e+04 4.1812800018462563e+04 3.9208217026719001e+04 2.5418499619653585e+03 -1.1544917751472767e+02 -1.1259648982312044e+03 +init_forces: ! |2 + 1 3.8477182728760900e-01 5.5033627709562882e+02 1.3757773217357607e+02 + 2 -1.4260003867700962e+02 -5.7915652237933512e+02 3.5917154945930150e+02 + 3 -3.6202680960964864e+02 1.6691354770667963e+03 -4.4106992572585341e+02 + 4 1.4022082916544704e+02 -8.2480922394100233e+01 -3.5994323347253760e+02 + 5 6.4626015888652807e+02 1.2892505014253993e+03 1.9788559724131977e+02 + 6 3.3508194859885270e+02 1.8043402940560696e+02 -8.9565052985545947e+01 + 7 -5.8109091709591451e+02 7.7111791246321911e+02 -9.6947026564228068e+01 + 8 -5.5804483864727445e+02 -4.5631513549786138e+02 4.3037831826946314e+02 + 9 1.4088620580576497e+02 -3.9802962247519855e+02 -2.2625871587443422e+02 + 10 -3.8512756480431403e+02 -1.4164312739407205e+03 -9.4744808353760584e+02 + 11 -2.9088505088331590e+02 -3.6920957225056787e+02 3.3277781801686126e+02 + 12 3.3832844950696096e+02 -7.6889434933120060e+02 -4.8111513149869353e+01 + 13 -1.6932063231968840e+02 1.6943264107228578e+02 -3.6697135112878425e+02 + 14 4.6899110291986136e+02 -1.4554145736386951e+02 6.1215540556395183e+02 + 15 -2.4236270425276197e+02 2.4325275755740299e+02 -2.0624928206210888e+02 + 16 8.9413892644044279e+02 -7.5000156342548848e+02 3.1166788829036278e+02 + 17 3.7941156183711888e+02 1.0852893564649166e+03 -7.3395653864077786e+01 + 18 -1.3705615181743487e+03 -4.0919510297263815e+02 -6.1451354989631784e+02 + 19 -1.4558850310561052e+03 -8.3359318129036365e+02 2.9587350146047879e+02 + 20 1.7522825119880125e+02 1.4576365850454758e+02 -2.7885529748506332e+02 + 21 1.4183059210086590e+03 4.9872119838800330e+02 3.1829297474750547e+01 + 22 4.0903287222016701e+01 -5.9301693069673263e+02 -1.1490870247335245e+02 + 23 5.2199782475158827e+02 1.1603374432486414e+03 -6.6705844700018770e+02 + 24 1.2501859210183752e+03 8.9819327307267781e+02 7.3921389389236242e+02 + 25 5.4052323530822639e+02 -6.1259691032241301e+00 -3.8029510931201463e+02 + 26 -5.3254950892256170e+02 -1.4042444517351350e+03 1.1606884142403685e+03 + 27 4.2237055885890567e+02 -1.0399968681780302e+02 -2.3114465369390693e+01 + 28 2.8523045603098296e+01 5.0568023564496025e+02 6.2771096493568166e+02 + 29 5.5191390894188123e+02 9.7352626190907984e+02 -2.3122415095847735e+01 + 30 -3.0327485980861826e+02 -2.4995256045088931e+02 -7.3294648144296673e+02 + 31 -1.4519981131932030e+02 -9.6219346984929757e+02 6.2610179331203506e+02 + 32 -1.7547266233289331e+03 -6.1208925134474191e+02 -1.7225786789032620e+02 +run_vdwl: 8142.86347823301 +run_coul: 0 +run_stress: ! |2- + 3.6512836406529568e+04 3.5682959231644767e+04 3.4412688212733083e+04 5.6189168789619612e+02 -4.2481744530021876e+02 -2.7757612048066983e+02 +run_forces: ! |2 + 1 3.8311178201527490e+01 3.7585505820468717e+02 1.9757405602027183e+02 + 2 -1.1844938311612088e+02 -4.8043072698138155e+02 2.6367640059751051e+02 + 3 1.6394272961661102e+01 5.1459709359786723e+02 -2.2410940390911816e+02 + 4 -1.2123576871167595e+01 5.7230471179062107e+01 -3.6755163706867410e+02 + 5 1.9019221167642178e+02 5.9188097374321762e+02 2.5937000791455858e+02 + 6 2.7749005927676541e+02 2.7070305503307389e+02 5.4435429295621752e+01 + 7 -2.3248100140275349e+02 4.8692460296490441e+02 -9.0300509228150020e+01 + 8 -4.6217800508481992e+02 -2.4728904225365955e+02 2.4932907579824641e+02 + 9 1.3410284012343629e+02 -4.5292826338971150e+02 -2.2837675291250582e+02 + 10 1.4530863161708237e+02 -6.1548549380597399e+02 -4.4351502319678036e+02 + 11 -1.9905554659594321e+02 -3.4355930770064487e+02 2.6024953200842936e+02 + 12 2.1297433997392667e+02 -3.1511715502482247e+02 -3.7424526203262970e-01 + 13 -1.9858682569721589e+02 6.2921524082363248e+01 -1.8923705324648364e+02 + 14 3.4936578580200324e+02 1.4705518493498701e+02 1.4681698599118570e+02 + 15 -2.0809244623647521e+02 8.8205393968163847e+01 -1.7752026872007139e+02 + 16 2.4667648947202227e+02 -4.3646506456558359e+02 1.9509665141012698e+02 + 17 2.2933295377749576e+02 6.4104261620752254e+02 -1.5109148422048989e+02 + 18 -5.3873169918198187e+02 -2.1414201422664937e+02 -2.2591007177963030e+02 + 19 -5.6749230460543004e+02 -2.3262620380132645e+02 1.4653470321239266e+02 + 20 1.8566973366457043e+02 1.9886588256575220e+02 -2.5638815554492624e+02 + 21 6.4315092325143962e+02 1.1769325522370647e+02 1.5604863509821035e+02 + 22 1.0456347574328095e+02 -3.8942876050459927e+02 -1.8071881199705481e+02 + 23 6.6909907479213516e+01 3.7541449768966930e+02 -4.8604534485921107e+02 + 24 3.2350923515305857e+02 4.3061844958850605e+02 3.4567879113227229e+02 + 25 2.9838327588701031e+02 1.1949893200293532e+02 -2.0664284065675889e+02 + 26 -1.1939442342364089e+02 -4.2106384870953508e+02 4.7864310208661647e+02 + 27 2.3139600604144570e+02 -1.9507445898605204e+02 -5.7759462960585992e+01 + 28 -1.5102708891629663e+02 3.2948188463592419e+02 4.0741095434709365e+02 + 29 1.7422582608172320e+02 4.1663882828588106e+02 8.1276076778305784e-01 + 30 -1.5395003064183584e+02 -1.7108751552799220e+02 -2.7454144789634552e+02 + 31 -1.2523565393832922e+02 -5.7496227934489946e+02 3.8415001989069390e+02 + 32 -7.8115916047207691e+02 -1.3496756908539183e+02 1.4255407887805275e+01 +... diff --git a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml index 4edd1ac426..4ac11509e6 100644 --- a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Thu May 28 20:40:34 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 epsilon: 1e-12 prerequisites: ! | pair polymorphic @@ -20,73 +20,73 @@ init_coul: 0 init_stress: ! |2- 1.3377418322776046e+02 1.3013604387391047e+02 1.3325935858051224e+02 1.3759975178496845e+01 -5.1138734367336625e-01 -8.4676793711767679e+00 init_forces: ! |2 - 8 -2.2428945755373189e+00 -7.4033009258893054e+00 -3.3569122605412978e+00 - 11 -2.2492158743627382e+00 -5.3145999197784999e-01 -5.8021531673742044e-01 - 13 9.4024341587392729e-02 1.9430385765330092e+00 -2.7217771787755627e+00 - 18 -1.3683111266194363e+01 -4.0310939154243384e+00 -6.2567972447127955e+00 - 29 -3.2705040788228013e-01 1.1755074200588027e+01 -3.6942877850791345e-01 - 4 3.5920251384794515e+00 -4.8543560492093514e+00 -3.7098310564003221e+00 - 9 6.5278902431052910e-01 -4.1080503436516247e-01 -1.0739465989669055e+00 - 15 -1.6631012866658601e+00 5.5259707118640575e+00 -8.0378281678873051e+00 - 22 9.2028590714961545e-01 -1.1767883482997037e+01 -6.5352089706661676e-01 - 25 1.2100772285199820e+01 5.0819826435384030e+00 5.5995850889647503e-01 - 3 -3.3993960060133306e+00 5.7675320200190585e+00 -1.7749442267251097e+00 - 10 -7.6151995305441378e-01 -1.4898183719318012e+00 -3.5737578367712590e+00 - 16 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-1.4581873447345914e+00 + 24 9.8387195546733075e+00 2.0725630779782303e+00 8.7607267623043388e+00 + 25 1.2100772285199820e+01 5.0819826435384030e+00 5.5995850889647503e-01 + 26 -2.1607424352570717e+00 -3.9509308569028003e+00 4.1556311798004941e+00 + 27 1.0911673619729612e+00 8.6522540377444346e-01 5.7785580453669882e-01 + 28 -9.3144848273222586e-02 1.0519539666581097e+00 -7.2011907825660215e-01 + 29 -3.2705040788228013e-01 1.1755074200588027e+01 -3.6942877850791345e-01 + 30 -1.1772953098090733e+00 3.5197586410261525e+00 -3.5507225884796605e+00 + 31 6.9641430977980212e-01 -2.4233846293906267e+00 1.1255702676228792e+01 + 32 -8.7713084366180301e+00 3.3637284067716072e-01 5.2446663030603202e-01 run_vdwl: -114.579218859094 run_coul: 0 run_stress: ! |2- 1.2682783976501629e+02 1.2273466726841482e+02 1.2679647640259789e+02 1.2775833963287322e+01 -1.1864416554153783e+00 -7.7826768849259231e+00 run_forces: ! |2 - 8 -2.2254562718397524e+00 -7.0577940840175080e+00 -3.0962690738540943e+00 - 11 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26 -2.0718724043183725e+00 -3.5926178393787467e+00 3.8320270066646733e+00 + 27 1.1087347847647036e+00 7.6622506480526842e-01 5.3675592400142980e-01 + 28 -1.1362727186873163e-01 1.0342403636003235e+00 -6.9515254620422950e-01 + 29 -5.1151379646253270e-01 1.0538375334834587e+01 -2.8672542718355953e-01 + 30 -1.0980785799734369e+00 3.1399692933387495e+00 -3.0791049438024598e+00 + 31 7.4624042429388004e-01 -2.3900962747552450e+00 1.0373889218509238e+01 + 32 -8.3353220233959657e+00 3.2428940106811888e-01 5.7637395907890621e-01 ... diff --git a/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml b/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml index 023228dc55..85f3fdb7dd 100644 --- a/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2020 -date_generated: Tue Jun 2 16:53:15 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 epsilon: 5e-13 prerequisites: ! | pair table diff --git a/unittest/force-styles/tests/atomic-pair-table_linear.yaml b/unittest/force-styles/tests/atomic-pair-table_linear.yaml index 215f3d9a47..de8cf80217 100644 --- a/unittest/force-styles/tests/atomic-pair-table_linear.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_linear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2020 -date_generated: Tue Jun 2 16:46:19 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 epsilon: 5e-13 prerequisites: ! | pair table diff --git a/unittest/force-styles/tests/atomic-pair-table_lookup.yaml b/unittest/force-styles/tests/atomic-pair-table_lookup.yaml index 1be15507df..59aab6e869 100644 --- a/unittest/force-styles/tests/atomic-pair-table_lookup.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_lookup.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2020 -date_generated: Tue Jun 2 16:45:40 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 epsilon: 5e-13 prerequisites: ! | pair table diff --git a/unittest/force-styles/tests/atomic-pair-table_spline.yaml b/unittest/force-styles/tests/atomic-pair-table_spline.yaml index 7bc3815e52..b74691266c 100644 --- a/unittest/force-styles/tests/atomic-pair-table_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_spline.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2020 -date_generated: Tue Jun 2 16:47:29 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 epsilon: 5e-13 prerequisites: ! | pair table diff --git a/unittest/force-styles/tests/bond-class2.yaml b/unittest/force-styles/tests/bond-class2.yaml index c293f40ea0..0af96983cd 100644 --- a/unittest/force-styles/tests/bond-class2.yaml +++ b/unittest/force-styles/tests/bond-class2.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:16 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 1e-13 prerequisites: ! | atom full @@ -23,66 +23,66 @@ init_energy: 26.4298596421327 init_stress: ! |- -3.0141734112468595e+02 -3.1150388091129679e+02 -2.6058470202224748e+02 -1.9292943555936553e+01 -1.4107089561246062e+00 1.2759470887440076e+01 init_forces: ! |2 - 21 7.1042357682646404e+00 1.1134804697492651e+01 -3.8368402885663073e+01 - 22 1.9200692242554261e+01 4.6531060525874279e+00 3.0123746382612186e+01 - 23 -2.6304928010818902e+01 -1.5787910750080078e+01 8.2446565030508907e+00 - 19 2.7924176309592106e+01 1.7864374209535594e+01 3.3829318447430467e+01 - 18 -6.8243320112081278e+00 4.5837440084223076e+00 -4.8061490502468466e+01 - 20 -2.1099844298383978e+01 -2.2448118217957902e+01 1.4232172055038001e+01 - 28 2.1551008635816927e+01 -9.2616399704789991e+00 1.4581621559271095e+01 + 1 1.3738123124403696e+01 -1.2372959781617972e+01 -4.1195181594784785e+01 + 2 -2.4793732733641569e+01 -2.0403328205609661e+01 2.9181516921770921e+01 + 3 7.8193691709543742e+01 -3.6596608366065141e+01 -4.8323005748617874e+01 4 5.9502197247616113e+00 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20 -2.1099844298383978e+01 -2.2448118217957902e+01 1.4232172055038001e+01 + 21 7.1042357682646404e+00 1.1134804697492651e+01 -3.8368402885663073e+01 + 22 1.9200692242554261e+01 4.6531060525874279e+00 3.0123746382612186e+01 + 23 -2.6304928010818902e+01 -1.5787910750080078e+01 8.2446565030508907e+00 24 -1.3172636156350135e+01 3.1394962897312048e+01 -2.2650917497159423e+01 25 2.9082917709582546e+01 -4.6819283224527286e+00 2.4449463036092890e+01 26 -1.5910281553232410e+01 -2.6713034574859321e+01 -1.7985455389334679e+00 + 27 2.2674229580362422e+00 3.6953663496240573e+01 -8.8003614900515856e+00 + 28 2.1551008635816927e+01 -9.2616399704789991e+00 1.4581621559271095e+01 + 29 -2.3818431593853170e+01 -2.7692023525761574e+01 -5.7812600692195097e+00 run_energy: 11.0473171333048 run_stress: ! |- -1.4852712504356052e+02 -1.9983434269203804e+02 -1.6958399346360650e+02 2.4915064894614105e+01 2.6429352567045122e+01 1.1402862872836554e+01 run_forces: ! |2 - 21 -1.2939143040659487e+00 -1.6310318578056515e-01 -2.9670329043561345e+00 - 22 1.8698597825995587e+00 4.9273673214457669e-01 2.8002381199733750e+00 - 23 -5.7594547853361000e-01 -3.2963354636401154e-01 1.6679478438275974e-01 - 19 3.7030996483351912e+00 2.4471642173460157e+00 4.3118693019952339e+00 - 18 1.2970338177081336e+01 1.5269368987959455e+01 -1.4709441761879583e+01 - 20 -1.6673437825416528e+01 -1.7716533205305470e+01 1.0397572459884350e+01 - 28 4.0052153544933905e-01 -1.6613934988368023e-01 2.6451006164923158e-01 + 1 -3.5631641703490464e+00 -2.6651736992487173e+01 -2.0238295956108619e+01 + 2 -7.2376429946058520e+00 -6.1508458361605616e+00 8.1367348066584384e+00 + 3 4.5938955094915151e+01 -1.4876607602671008e+01 -2.0881097471003674e+01 4 1.0657056692901113e+01 -2.8987400139072070e+00 7.4380897526676470e+00 + 5 1.2479840534608451e+00 1.7133652758827786e+00 -5.8796845220898595e+00 + 6 -4.2290686184681540e+01 4.2224824761005884e+01 1.8529188607548278e+01 + 7 -8.7647510815200691e-01 3.4382971960812156e+00 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-3.1141292673296054e+01 4.4882099933939173e+01 -2.8367658133311600e+01 17 5.2309713463802394e+00 -3.6149016132166203e+00 -1.4475056806593008e+01 - 5 1.2479840534608451e+00 1.7133652758827786e+00 -5.8796845220898595e+00 - 13 -1.2723199064464621e+01 4.6042668036810674e+00 2.8681948350869607e-01 - 2 -7.2376429946058520e+00 -6.1508458361605616e+00 8.1367348066584384e+00 - 1 -3.5631641703490464e+00 -2.6651736992487173e+01 -2.0238295956108619e+01 - 27 2.3146874422269574e+00 3.3337796720029980e+00 4.6938982241463839e-01 - 29 -2.7152089776762964e+00 -3.1676403221193179e+00 -7.3389988406386997e-01 + 18 1.2970338177081336e+01 1.5269368987959455e+01 -1.4709441761879583e+01 + 19 3.7030996483351912e+00 2.4471642173460157e+00 4.3118693019952339e+00 + 20 -1.6673437825416528e+01 -1.7716533205305470e+01 1.0397572459884350e+01 + 21 -1.2939143040659487e+00 -1.6310318578056515e-01 -2.9670329043561345e+00 + 22 1.8698597825995587e+00 4.9273673214457669e-01 2.8002381199733750e+00 + 23 -5.7594547853361000e-01 -3.2963354636401154e-01 1.6679478438275974e-01 24 4.1876740324734651e+00 -5.2749970947748643e+00 5.3300662359604090e+00 25 -6.8200185358534435e+00 8.9526747058374445e-01 -5.7340586378034830e+00 26 2.6323445033799779e+00 4.3797296241911194e+00 4.0399240184307428e-01 + 27 2.3146874422269574e+00 3.3337796720029980e+00 4.6938982241463839e-01 + 28 4.0052153544933905e-01 -1.6613934988368023e-01 2.6451006164923158e-01 + 29 -2.7152089776762964e+00 -3.1676403221193179e+00 -7.3389988406386997e-01 ... diff --git a/unittest/force-styles/tests/bond-gromos.yaml b/unittest/force-styles/tests/bond-gromos.yaml index 112fcb9748..591ebbbb77 100644 --- a/unittest/force-styles/tests/bond-gromos.yaml +++ b/unittest/force-styles/tests/bond-gromos.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:16 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! | kappa 1 r0 1 @@ -24,66 +24,66 @@ init_energy: 33.7093041764133 init_stress: ! |- -4.9434621198085694e+02 -8.4488926562658799e+02 -5.9511281447935380e+02 4.2664504799973329e+01 1.0460761950422788e+02 -3.0526296320246485e+02 init_forces: ! |2 - 21 -6.2995277786506350e+00 2.3659979636522017e+00 -3.0358871093633212e+01 - 22 1.7177417753800956e+01 4.1627846281963601e+00 2.6949454185660340e+01 - 23 -1.0877889975150321e+01 -6.5287825918485618e+00 3.4094169079728722e+00 - 19 5.2198656802002972e+01 3.3393870888352190e+01 6.3237137737040911e+01 - 18 -3.8062428849859124e+01 -1.8354342077704509e+01 -7.2772242621182528e+01 - 20 -1.4136227952143850e+01 -1.5039528810647681e+01 9.5351048841416191e+00 - 28 -3.5319623664811428e+00 1.5178762340275660e+00 -2.3897600089130737e+00 + 1 -7.3813645861012702e+01 -3.0183926266607045e+02 -1.6793945612930409e+02 + 2 -3.8756027458438091e+01 -3.1893219011238056e+01 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1.4368089067985522e+02 -5.7606550682183347e+01 1.7616664326524693e+02 run_forces: ! |2 - 21 4.7897081961244847e+00 -2.8605406833522649e+00 3.0977130920722566e+01 - 22 -1.7918556568867626e+01 -4.6703331955594800e+00 -2.7109680274275405e+01 - 23 1.3128848372743141e+01 7.5308738789117449e+00 -3.8674506464471587e+00 - 19 -4.6802962707189259e+01 -3.0934968064775745e+01 -5.4490895634844236e+01 - 18 4.1832430621016663e+01 2.5652919700358634e+01 5.7593570983602341e+01 - 20 4.9705320861725975e+00 5.2820483644171112e+00 -3.1026753487581034e+00 - 28 9.6689765005450079e-01 -4.0584177852906056e-01 6.4004063349765683e-01 + 1 2.0069180740097899e+01 9.4022485548754133e+01 5.3539525505764772e+01 + 2 1.2872154456647905e+01 1.1728309670913815e+01 -1.3646438316538653e+01 + 3 -1.0851737454072588e+02 -9.0099644358626705e+01 2.4440973419201697e+01 4 3.2220343473495070e+01 -7.1247780002486332e+00 2.1731536625773387e+01 + 5 1.6306483804495421e+01 2.1846570781821811e+01 -6.6652071839457818e+01 + 6 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1.0821158623332619e+02 -8.6908797762784417e+01 - 9 -3.9769735721222061e+00 -4.3749223075325601e+00 -1.8006043189314209e+01 16 6.4628431973822643e+01 -5.3166692485369012e+01 -1.3648600470560012e+02 17 -5.4692457715367922e+01 3.7446218114779235e+01 1.5336038102607316e+02 - 5 1.6306483804495421e+01 2.1846570781821811e+01 -6.6652071839457818e+01 - 13 2.8570434558709564e+01 -1.0627517074801393e+01 -4.4951531693236912e-01 - 2 1.2872154456647905e+01 1.1728309670913815e+01 -1.3646438316538653e+01 - 1 2.0069180740097899e+01 9.4022485548754133e+01 5.3539525505764772e+01 - 27 -2.4578079502596559e+01 -2.7430420037351322e+01 -6.9425626040261061e+00 - 29 2.3611181852542057e+01 2.7836261815880384e+01 6.3025219705284492e+00 + 18 4.1832430621016663e+01 2.5652919700358634e+01 5.7593570983602341e+01 + 19 -4.6802962707189259e+01 -3.0934968064775745e+01 -5.4490895634844236e+01 + 20 4.9705320861725975e+00 5.2820483644171112e+00 -3.1026753487581034e+00 + 21 4.7897081961244847e+00 -2.8605406833522649e+00 3.0977130920722566e+01 + 22 -1.7918556568867626e+01 -4.6703331955594800e+00 -2.7109680274275405e+01 + 23 1.3128848372743141e+01 7.5308738789117449e+00 -3.8674506464471587e+00 24 2.9449876229838878e+01 -2.1491535239090361e+01 3.1513526914075225e+01 25 -3.9014446040695326e+01 5.4402718063693252e+00 -3.2922267227318770e+01 26 9.5645698108564474e+00 1.6051263432721036e+01 1.4087403132435443e+00 + 27 -2.4578079502596559e+01 -2.7430420037351322e+01 -6.9425626040261061e+00 + 28 9.6689765005450079e-01 -4.0584177852906056e-01 6.4004063349765683e-01 + 29 2.3611181852542057e+01 2.7836261815880384e+01 6.3025219705284492e+00 ... diff --git a/unittest/force-styles/tests/bond-harmonic.yaml b/unittest/force-styles/tests/bond-harmonic.yaml index a49a0b0ae3..155b28a25f 100644 --- a/unittest/force-styles/tests/bond-harmonic.yaml +++ b/unittest/force-styles/tests/bond-harmonic.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:16 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! | kappa 1 r0 1 @@ -24,66 +24,66 @@ init_energy: 4.78937402460125 init_stress: ! |- -7.8339576416581650e+01 -1.1712828041794818e+02 -9.5949529209186267e+01 -7.1916460767231181e+00 8.3588128261115031e+00 -4.3565947473672914e+01 init_forces: ! |2 - 21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00 - 22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00 - 23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01 - 19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01 - 18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01 - 20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00 - 28 -8.8466157439236681e-01 3.8018717064230995e-01 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-1.4115102725637900e+00 run_energy: 2.83684860023705 run_stress: ! |- -3.8845087273848591e+01 -8.1129831334544605e+01 -7.2148686127846176e+01 6.0616019783955668e+00 1.8209147944256966e+01 -1.9550003899165365e+01 run_forces: ! |2 - 21 -2.4947171840915869e+00 -1.8301499314042944e+00 3.0384167705842424e+00 - 22 -1.2708061166290454e+00 -3.3104329489702544e-01 -1.9230876962606467e+00 - 23 3.7655233007206323e+00 2.1611932263013198e+00 -1.1153290743235955e+00 - 19 -5.5501142419144456e-01 -3.6536974680872897e-01 -6.5214259764664040e-01 - 18 1.2483325913879641e+01 1.3063074718773587e+01 -6.8971702953266796e+00 - 20 -1.1928314489688196e+01 -1.2697704971964857e+01 7.5493128929733198e+00 - 28 -3.6996573174115897e+00 1.5606345314733694e+00 -2.4509265379052949e+00 + 1 -6.8241653268553852e+00 -2.9318562716153608e+01 -1.7288842008476450e+01 + 2 -4.4977044304336369e+00 -3.8337728675436282e+00 5.0461421358707099e+00 + 3 2.2021680087825608e+01 1.6602219779536021e+01 -3.5830697224507624e+00 4 6.5221791595560790e+00 -1.6768327218224681e+00 4.6889272682189098e+00 + 5 1.0214635110435490e-01 1.5611943221737712e-01 -5.0323627149029626e-01 + 6 -1.8635662486158147e+01 1.6654550461254956e+01 -4.0511489699458352e+00 + 7 -6.6385724496932808e-01 3.0468914215284397e+00 1.4336157841115863e+01 + 8 2.7199518446703106e+00 -2.3615257673626768e+00 1.2945878341881591e+00 + 9 -4.0546571195059888e-02 -4.2574614866484208e-02 -1.7930016735330342e-01 10 7.8293718314586460e+00 -8.8088917119527501e+00 2.0632944299945866e+00 11 1.4289449452688718e+00 3.5030228307558806e+00 5.7585599974007362e+00 12 7.1036941681672672e-01 -1.9280521842084131e+00 -4.9989138600792495e+00 + 13 -8.1055792591227274e+00 3.0496276199864645e+00 1.2620656378364231e-01 14 3.4610701659618148e+00 -5.7128292882003495e-01 8.9192549102655683e+00 - 3 2.2021680087825608e+01 1.6602219779536021e+01 -3.5830697224507624e+00 - 6 -1.8635662486158147e+01 1.6654550461254956e+01 -4.0511489699458352e+00 - 7 -6.6385724496932808e-01 3.0468914215284397e+00 1.4336157841115863e+01 15 1.9839135771552102e-01 -4.0967296313583157e+00 -1.5505984773608759e+00 - 8 2.7199518446703106e+00 -2.3615257673626768e+00 1.2945878341881591e+00 - 9 -4.0546571195059888e-02 -4.2574614866484208e-02 -1.7930016735330342e-01 16 -1.1166321863118815e+01 1.3119964300691947e+01 3.1795412792252655e+00 17 4.9397320214751650e+00 -3.4941707018827093e+00 -1.3257562782906669e+01 - 5 1.0214635110435490e-01 1.5611943221737712e-01 -5.0323627149029626e-01 - 13 -8.1055792591227274e+00 3.0496276199864645e+00 1.2620656378364231e-01 - 2 -4.4977044304336369e+00 -3.8337728675436282e+00 5.0461421358707099e+00 - 1 -6.8241653268553852e+00 -2.9318562716153608e+01 -1.7288842008476450e+01 - 27 2.5775039024618946e+00 -2.8811820695598049e+00 2.1511068222696847e+00 - 29 1.1221534149496948e+00 1.3205475380864353e+00 2.9981971563561016e-01 + 18 1.2483325913879641e+01 1.3063074718773587e+01 -6.8971702953266796e+00 + 19 -5.5501142419144456e-01 -3.6536974680872897e-01 -6.5214259764664040e-01 + 20 -1.1928314489688196e+01 -1.2697704971964857e+01 7.5493128929733198e+00 + 21 -2.4947171840915869e+00 -1.8301499314042944e+00 3.0384167705842424e+00 + 22 -1.2708061166290454e+00 -3.3104329489702544e-01 -1.9230876962606467e+00 + 23 3.7655233007206323e+00 2.1611932263013198e+00 -1.1153290743235955e+00 24 4.8856830027728240e+00 -9.4469527796070771e+00 7.4808498283266793e+00 25 -9.7142716248063898e+00 1.3432566023937309e+00 -8.1922635057573245e+00 26 4.8285886220335659e+00 8.1036961772133456e+00 7.1141367743064510e-01 + 27 2.5775039024618946e+00 -2.8811820695598049e+00 2.1511068222696847e+00 + 28 -3.6996573174115897e+00 1.5606345314733694e+00 -2.4509265379052949e+00 + 29 1.1221534149496948e+00 1.3205475380864353e+00 2.9981971563561016e-01 ... diff --git a/unittest/force-styles/tests/bond-harmonic_shift.yaml b/unittest/force-styles/tests/bond-harmonic_shift.yaml index ffb2ef390f..d87cc2ead6 100644 --- a/unittest/force-styles/tests/bond-harmonic_shift.yaml +++ b/unittest/force-styles/tests/bond-harmonic_shift.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:16 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,73 +15,73 @@ bond_coeff: ! | 3 350.0 1.3 0.3 4 650.0 1.2 0.2 5 450.0 1.0 0.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! "" natoms: 29 init_energy: -9395.51998238922 init_stress: ! |- -7.4157725479720014e+01 -1.0985432613306406e+02 -9.0786041395098124e+01 -1.2882237218533907e+01 3.8669006214694366e+00 -4.3423090375618628e+01 init_forces: ! |2 - 21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00 - 22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00 - 23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01 - 19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01 - 18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01 - 20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00 - 28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01 + 1 -5.9149914305071416e+00 -3.7728809612345245e+01 -2.7769433362963369e+01 + 2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01 + 3 2.5037344770339772e+01 3.4910360150409417e+01 -5.1162592281775616e+00 4 6.1130850140538895e+00 -1.7137402321788322e+00 4.3373906657249064e+00 + 5 -1.5475707880336416e+00 -2.3781976122110442e+00 7.9020953657255069e+00 + 6 -2.4888407334367379e+01 2.2638827675677668e+01 -2.2389257308034871e+00 + 7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00 + 8 1.3018665172824681e+01 -1.2902789438539877e+01 3.2406676637830003e+00 + 9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00 10 3.5674913806075881e+00 -6.0828722901308918e-02 8.1185814129705243e+00 11 -4.5636332327534584e-01 -1.1304523473572239e+00 -1.8548445752633305e+00 12 8.0955995238561869e+00 5.7223807441992296e+00 -4.1798293189786984e+00 + 13 -1.4063875655071746e+01 5.5635239501827547e+00 2.6433153496058226e-01 14 3.7063325857492910e+00 -7.5418953802275590e-01 9.6117142541018517e+00 - 3 2.5037344770339772e+01 3.4910360150409417e+01 -5.1162592281775616e+00 - 6 -2.4888407334367379e+01 2.2638827675677668e+01 -2.2389257308034871e+00 - 7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00 15 3.2224380261183438e-01 -1.2382097860500101e+01 -4.4125412244471702e+00 - 8 1.3018665172824681e+01 -1.2902789438539877e+01 3.2406676637830003e+00 - 9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00 16 -1.6831242227552075e+01 1.5173590130313126e+01 2.7135709207754747e+01 17 1.2692419458756444e+01 -8.8511461205982513e+00 -3.3673381434835903e+01 - 5 -1.5475707880336416e+00 -2.3781976122110442e+00 7.9020953657255069e+00 - 13 -1.4063875655071746e+01 5.5635239501827547e+00 2.6433153496058226e-01 - 2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01 - 1 -5.9149914305071416e+00 -3.7728809612345245e+01 -2.7769433362963369e+01 - 27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00 - 29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00 + 18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01 + 19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01 + 20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00 + 21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00 + 22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00 + 23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01 24 -6.6588083188726532e+00 3.5110922792825918e+00 -6.5625174267043489e+00 25 7.9844426562464141e+00 -1.2853795683286129e+00 6.7123710742192300e+00 26 -1.3256343373737607e+00 -2.2257127109539789e+00 -1.4985364751488087e-01 + 27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00 + 28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01 + 29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00 run_energy: -9397.43390320649 run_stress: ! 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| atom full @@ -15,73 +15,73 @@ bond_coeff: ! | 3 350.0 1.3 0.3 4 650.0 1.2 0.2 5 450.0 1.0 0.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! 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| atom full @@ -16,73 +16,73 @@ bond_coeff: ! | 3 morse 7000.0 0.2 1.3 4 harmonic 650.0 1.2 5 harmonic 450.0 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! "" natoms: 29 init_energy: 4.63957309438403 init_stress: ! |- -9.1714487491693831e+01 -1.1475291850911708e+02 -9.7902687629822026e+01 3.3666145598018780e+00 2.9841452462201108e+00 -4.0641761740546514e+01 init_forces: ! |2 - 21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00 - 22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00 - 23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01 - 19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01 - 18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01 - 20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00 - 28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01 + 1 -2.5820262933270559e+00 -2.7847651625695352e+01 -2.4147640721925328e+01 + 2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01 + 3 2.5940715940638306e+01 2.0455023666793618e+01 -1.8574982949978697e+01 4 8.8713463313619556e+00 -2.4869902981383678e+00 6.2944478412455851e+00 + 5 -2.2678975048300209e+00 -3.4851448944569343e+00 1.1580176171216390e+01 + 6 -2.9062602766491054e+01 2.7377051044121011e+01 3.4298215329255726e+00 + 7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00 + 8 1.0320499082644886e+01 -1.0525382148347132e+01 1.9772307403428178e+00 + 9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00 10 7.0500441309881738e+00 -2.1698193341175673e+00 1.1079990798364344e+01 11 -6.6627555421674023e-01 -1.6504235240582910e+00 -2.7080125293588715e+00 12 1.1688299175371535e+01 8.3002370040851812e+00 -6.0772994904252551e+00 + 13 -2.0317595063271646e+01 8.0374307564261560e+00 3.8187063235626600e-01 14 5.3700342562960186e+00 -1.0927307685485257e+00 1.3926228586369799e+01 - 3 2.5940715940638306e+01 2.0455023666793618e+01 -1.8574982949978697e+01 - 6 -2.9062602766491054e+01 2.7377051044121011e+01 3.4298215329255726e+00 - 7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00 15 4.6609400189370959e-01 -1.7909488085925670e+01 -6.3823073745841539e+00 - 8 1.0320499082644886e+01 -1.0525382148347132e+01 1.9772307403428178e+00 - 9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00 16 -1.8652324245822157e+01 1.7955465494587671e+01 2.4259133427839036e+01 17 1.2692419458756444e+01 -8.8511461205982513e+00 -3.3673381434835903e+01 - 5 -2.2678975048300209e+00 -3.4851448944569343e+00 1.1580176171216390e+01 - 13 -2.0317595063271646e+01 8.0374307564261560e+00 3.8187063235626600e-01 - 2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01 - 1 -2.5820262933270559e+00 -2.7847651625695352e+01 -2.4147640721925328e+01 - 27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00 - 29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00 + 18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01 + 19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01 + 20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00 + 21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00 + 22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00 + 23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01 24 -6.6588083188726532e+00 3.5110922792825918e+00 -6.5625174267043489e+00 25 7.9844426562464141e+00 -1.2853795683286129e+00 6.7123710742192300e+00 26 -1.3256343373737607e+00 -2.2257127109539789e+00 -1.4985364751488087e-01 + 27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00 + 28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01 + 29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00 run_energy: 2.72020085611266 run_stress: ! 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| atom full @@ -15,73 +15,73 @@ bond_coeff: ! | 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! "" natoms: 29 init_energy: 4.24726500827314 init_stress: ! |- -6.7744998484360764e+01 -9.5585989576869679e+01 -8.3988124269631498e+01 -8.3514180518301018e+00 7.6430554343700976e+00 -3.5840387791140266e+01 init_forces: ! |2 - 21 -1.4298648352211329e+00 6.0802779174934185e-01 -7.2642841694925702e+00 - 22 4.0973173818049755e+00 9.9294609109948218e-01 6.4282343625618310e+00 - 23 -2.6674525465838426e+00 -1.6009738828488240e+00 8.3604980693073927e-01 - 19 1.1507368078452952e+01 7.3617902723860480e+00 1.3940838035894327e+01 - 18 -8.0889884232962093e+00 -3.7249771505613576e+00 -1.6246588102749485e+01 - 20 -3.4183796551567429e+00 -3.6368131218246904e+00 2.3057500668551558e+00 - 28 -8.8893502113952572e-01 3.8202370302341726e-01 -6.0146206092167276e-01 + 1 -2.9049547477752711e+00 -2.7440563509383303e+01 -2.3056441974144597e+01 + 2 -8.7910816163799019e+00 -7.2343815845818451e+00 1.0346852557661681e+01 + 3 2.4331718482940477e+01 2.1473456442054506e+01 -8.1238429851626286e+00 4 4.7590493225677051e+00 -1.3341503139998367e+00 3.3766676010515622e+00 + 5 -1.3091012089486189e+00 -2.0117343861342767e+00 6.6844390424573357e+00 + 6 -2.7693288259995139e+01 2.5326226918417138e+01 -1.6446508394277144e+00 + 7 -1.6390160832019315e-01 8.4070128118996990e-01 4.1942538321917260e+00 + 8 1.3911854203859278e+01 -1.3632650227438043e+01 3.8988952139230091e+00 + 9 7.5447227970366770e-01 8.1261293447513916e-01 3.3388012916584109e+00 10 5.5237317592864095e+00 -1.4538715707813226e+00 9.1529038706241561e+00 11 -3.7391625482079921e-01 -9.2622366088381425e-01 -1.5197464421098641e+00 12 4.7443487040034613e+00 3.2042112364503437e+00 -2.4507567288527770e+00 + 13 -1.0537967082602805e+01 4.1687109363168720e+00 1.9806183463403768e-01 14 2.8464332543869242e+00 -5.7921142570768136e-01 7.3817183028136863e+00 - 3 2.4331718482940477e+01 2.1473456442054506e+01 -8.1238429851626286e+00 - 6 -2.7693288259995139e+01 2.5326226918417138e+01 -1.6446508394277144e+00 - 7 -1.6390160832019315e-01 8.4070128118996990e-01 4.1942538321917260e+00 15 2.4391908802151535e-01 -9.3724999315640005e+00 -3.3400270931539935e+00 - 8 1.3911854203859278e+01 -1.3632650227438043e+01 3.8988952139230091e+00 - 9 7.5447227970366770e-01 8.1261293447513916e-01 3.3388012916584109e+00 16 -1.6728029667347890e+01 1.6099969835990809e+01 2.1772175258901093e+01 17 1.1386713351421182e+01 -7.9406029744206466e+00 -3.0209302743065123e+01 - 5 -1.3091012089486189e+00 -2.0117343861342767e+00 6.6844390424573357e+00 - 13 -1.0537967082602805e+01 4.1687109363168720e+00 1.9806183463403768e-01 - 2 -8.7910816163799019e+00 -7.2343815845818451e+00 1.0346852557661681e+01 - 1 -2.9049547477752711e+00 -2.7440563509383303e+01 -2.3056441974144597e+01 - 27 6.4855564979522047e+00 6.1247764189743465e+00 1.9598858571712741e+00 - 29 -5.5966214768126790e+00 -6.5068001219977640e+00 -1.3584237962496013e+00 + 18 -8.0889884232962093e+00 -3.7249771505613576e+00 -1.6246588102749485e+01 + 19 1.1507368078452952e+01 7.3617902723860480e+00 1.3940838035894327e+01 + 20 -3.4183796551567429e+00 -3.6368131218246904e+00 2.3057500668551558e+00 + 21 -1.4298648352211329e+00 6.0802779174934185e-01 -7.2642841694925702e+00 + 22 4.0973173818049755e+00 9.9294609109948218e-01 6.4282343625618310e+00 + 23 -2.6674525465838426e+00 -1.6009738828488240e+00 8.3604980693073927e-01 24 -6.3249604405239541e+00 3.4306019090805862e+00 -6.2712808438684586e+00 25 7.6360587942644349e+00 -1.2292948148390599e+00 6.4194913005680059e+00 26 -1.3110983537404810e+00 -2.2013070942415265e+00 -1.4821045669954713e-01 + 27 6.4855564979522047e+00 6.1247764189743465e+00 1.9598858571712741e+00 + 28 -8.8893502113952572e-01 3.8202370302341726e-01 -6.0146206092167276e-01 + 29 -5.5966214768126790e+00 -6.5068001219977640e+00 -1.3584237962496013e+00 run_energy: 2.7840031733222 run_stress: ! |- -3.3176349276076081e+01 -7.0861734750171834e+01 -6.6497177408580541e+01 4.3530530016090383e+00 1.7931488170109755e+01 -1.7412623564820610e+01 run_forces: ! |2 - 21 -2.6039938274492735e+00 -1.8787138667440237e+00 2.9890541959606267e+00 - 22 -1.2255684072563606e+00 -3.1925432678461058e-01 -1.8546497129607979e+00 - 23 3.8295622347056342e+00 2.1979681935286344e+00 -1.1344044829998290e+00 - 19 -3.8133884319280338e-02 -2.5101220081763645e-02 -4.4818244511718730e-02 - 18 1.1317439099744606e+01 1.2032816433828868e+01 -7.0977501357068000e+00 - 20 -1.1279305215425325e+01 -1.2007715213747105e+01 7.1425683802185187e+00 - 28 -3.7520449433645222e+00 1.5828960332570374e+00 -2.4856758166887203e+00 + 1 -5.5715410149592497e+00 -2.5251349741037203e+01 -1.5572905703664894e+01 + 2 -4.3455868180470922e+00 -3.6918164637020947e+00 4.8884563025928447e+00 + 3 1.8581527266815918e+01 1.5322067963758101e+01 -2.8763509151561468e+00 4 5.7385479601379714e+00 -1.4883245762717821e+00 4.1334941089743706e+00 + 5 5.3454960860393225e-02 8.2096985629985242e-02 -2.6591691336086609e-01 + 6 -1.6190718726895462e+01 1.4262929577764384e+01 -4.4940476295942577e+00 + 7 -5.7362650250441005e-01 2.6689302823817287e+00 1.2600172725439625e+01 + 8 2.8501589847864786e+00 -2.4475415953933073e+00 1.5189734371540622e+00 + 9 -2.4521717526374557e-02 -2.5781435282419579e-02 -1.0850209995152073e-01 10 7.2685702677797366e+00 -8.1602510048302062e+00 1.5022682965625678e+00 11 1.3549228094124424e+00 3.3256852283540939e+00 5.4632255772287239e+00 12 1.0270734000184392e+00 -1.6029979821696303e+00 -4.8276161180134318e+00 + 13 -8.0732724631956110e+00 3.0369790782484900e+00 1.2627794368744644e-01 14 3.3460034675656578e+00 -5.5270997101370589e-01 8.6260386304488001e+00 - 3 1.8581527266815918e+01 1.5322067963758101e+01 -2.8763509151561468e+00 - 6 -1.6190718726895462e+01 1.4262929577764384e+01 -4.4940476295942577e+00 - 7 -5.7362650250441005e-01 2.6689302823817287e+00 1.2600172725439625e+01 15 2.0286286854793842e-01 -4.2002361458244888e+00 -1.5894053678684026e+00 - 8 2.8501589847864786e+00 -2.4475415953933073e+00 1.5189734371540622e+00 - 9 -2.4521717526374557e-02 -2.5781435282419579e-02 -1.0850209995152073e-01 16 -1.0870817984958666e+01 1.2421541116694083e+01 4.8942055159079132e+00 17 5.2269632421618955e+00 -3.6992213173060264e+00 -1.4018367790386835e+01 - 5 5.3454960860393225e-02 8.2096985629985242e-02 -2.6591691336086609e-01 - 13 -8.0732724631956110e+00 3.0369790782484900e+00 1.2627794368744644e-01 - 2 -4.3455868180470922e+00 -3.6918164637020947e+00 4.8884563025928447e+00 - 1 -5.5715410149592497e+00 -2.5251349741037203e+01 -1.5572905703664894e+01 - 27 2.7160036274032340e+00 -2.8021217770496021e+00 2.2088718569043264e+00 - 29 1.0360413159612885e+00 1.2192257437925649e+00 2.7680395978439398e-01 + 18 1.1317439099744606e+01 1.2032816433828868e+01 -7.0977501357068000e+00 + 19 -3.8133884319280338e-02 -2.5101220081763645e-02 -4.4818244511718730e-02 + 20 -1.1279305215425325e+01 -1.2007715213747105e+01 7.1425683802185187e+00 + 21 -2.6039938274492735e+00 -1.8787138667440237e+00 2.9890541959606267e+00 + 22 -1.2255684072563606e+00 -3.1925432678461058e-01 -1.8546497129607979e+00 + 23 3.8295622347056342e+00 2.1979681935286344e+00 -1.1344044829998290e+00 24 5.1418191798260491e+00 -9.7969476502364596e+00 7.8173689980005641e+00 25 -1.0143244857709243e+01 1.4027589023443698e+00 -8.5540823785769291e+00 26 5.0014256778831943e+00 8.3941887478920894e+00 7.3671338057636482e-01 + 27 2.7160036274032340e+00 -2.8021217770496021e+00 2.2088718569043264e+00 + 28 -3.7520449433645222e+00 1.5828960332570374e+00 -2.4856758166887203e+00 + 29 1.0360413159612885e+00 1.2192257437925649e+00 2.7680395978439398e-01 ... diff --git a/unittest/force-styles/tests/bond-morse.yaml b/unittest/force-styles/tests/bond-morse.yaml index ad110bcb19..35b8d309fa 100644 --- a/unittest/force-styles/tests/bond-morse.yaml +++ b/unittest/force-styles/tests/bond-morse.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:16 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 7000.0 0.2 1.3 4 7500.0 0.4 1.2 5 7000.0 0.3 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! | r0 1 natoms: 29 @@ -23,66 +23,66 @@ init_energy: 5.60715454070921 init_stress: ! |- -1.1365471352755087e+02 -1.3117272554114714e+02 -1.4763909124402684e+02 4.5922194837084724e+00 1.3188910497152156e+01 -4.9709355153349769e+01 init_forces: ! |2 - 21 -2.1292522778401484e+00 8.3681902993574631e-01 -1.0456543554470633e+01 - 22 5.9096952509299348e+00 1.4321587156167632e+00 9.2716532658646909e+00 - 23 -3.7804429730897864e+00 -2.2689777455525095e+00 1.1848902886059425e+00 - 19 1.7449104703805535e+01 1.1162991258691960e+01 2.1139077231969274e+01 - 18 -1.2561303666996233e+01 -5.9628611559046174e+00 -2.4435974798743782e+01 - 20 -4.8878010368093019e+00 -5.2001301027873428e+00 3.2968975667745082e+00 - 28 -1.2392285181626443e+00 5.3256386141007839e-01 -8.3847404001650405e-01 + 1 1.0808126277859049e+00 -2.4833417929034365e+01 -2.8458697758252427e+01 + 2 -1.3090999877896955e+01 -1.0772882402088289e+01 1.5407733823855041e+01 + 3 3.0456205073524366e+01 1.5809915985625832e+01 -2.1598944037856057e+01 4 8.8713463313619556e+00 -2.4869902981383678e+00 6.2944478412455851e+00 + 5 -2.2678975048300209e+00 -3.4851448944569343e+00 1.1580176171216390e+01 + 6 -3.3438238480111224e+01 3.1304807931964429e+01 2.8749236595464831e+00 + 7 -3.0585877487086727e-01 1.5688428352380774e+00 7.8269478363230354e+00 + 8 1.0021319252154896e+01 -1.0847617181403265e+01 6.5325631298484199e-01 + 9 1.0426151928866081e+00 1.1229605304421777e+00 4.6139335352118538e+00 10 9.1471753211686533e+00 -3.6683071593134176e+00 1.2852548988418468e+01 11 -6.6627555421674023e-01 -1.6504235240582910e+00 -2.7080125293588715e+00 12 1.1001196263293442e+01 7.6447730080941589e+00 -5.6225811750320291e+00 + 13 -2.0317595063271646e+01 8.0374307564261560e+00 3.8187063235626600e-01 14 5.3700342562960186e+00 -1.0927307685485257e+00 1.3926228586369799e+01 - 3 3.0456205073524366e+01 1.5809915985625832e+01 -2.1598944037856057e+01 - 6 -3.3438238480111224e+01 3.1304807931964429e+01 2.8749236595464831e+00 - 7 -3.0585877487086727e-01 1.5688428352380774e+00 7.8269478363230354e+00 15 4.6609400189370959e-01 -1.7909488085925670e+01 -6.3823073745841539e+00 - 8 1.0021319252154896e+01 -1.0847617181403265e+01 6.5325631298484199e-01 - 9 1.0426151928866081e+00 1.1229605304421777e+00 4.6139335352118538e+00 16 -3.0404842380534426e+01 2.7321823844657757e+01 4.9470802433074290e+01 17 2.3034909315366320e+01 -1.6063552649481462e+01 -6.1112326945518511e+01 - 5 -2.2678975048300209e+00 -3.4851448944569343e+00 1.1580176171216390e+01 - 13 -2.0317595063271646e+01 8.0374307564261560e+00 3.8187063235626600e-01 - 2 -1.3090999877896955e+01 -1.0772882402088289e+01 1.5407733823855041e+01 - 1 1.0808126277859049e+00 -2.4833417929034365e+01 -2.8458697758252427e+01 - 27 9.3440280239221600e+00 8.8903193246933316e+00 2.8056881098030990e+00 - 29 -8.1047995057595159e+00 -9.4228831861034106e+00 -1.9672140697865950e+00 + 18 -1.2561303666996233e+01 -5.9628611559046174e+00 -2.4435974798743782e+01 + 19 1.7449104703805535e+01 1.1162991258691960e+01 2.1139077231969274e+01 + 20 -4.8878010368093019e+00 -5.2001301027873428e+00 3.2968975667745082e+00 + 21 -2.1292522778401484e+00 8.3681902993574631e-01 -1.0456543554470633e+01 + 22 5.9096952509299348e+00 1.4321587156167632e+00 9.2716532658646909e+00 + 23 -3.7804429730897864e+00 -2.2689777455525095e+00 1.1848902886059425e+00 24 -9.2661563457622229e+00 4.9020582513564221e+00 -9.1385479515926846e+00 25 1.1119638105723428e+01 -1.7901006048460335e+00 9.3480710414084971e+00 26 -1.8534817599612055e+00 -3.1119576465103886e+00 -2.0952308981581247e-01 + 27 9.3440280239221600e+00 8.8903193246933316e+00 2.8056881098030990e+00 + 28 -1.2392285181626443e+00 5.3256386141007839e-01 -8.3847404001650405e-01 + 29 -8.1047995057595159e+00 -9.4228831861034106e+00 -1.9672140697865950e+00 run_energy: 2.93512285189547 run_stress: ! |- -3.1267924237437434e+01 -7.7178064407406936e+01 -7.4572643231772119e+01 1.3014493603880005e+01 2.0921266501526119e+01 -1.3402544258943628e+01 run_forces: ! |2 - 21 -2.4258823844294564e+00 -2.3049533124775818e+00 5.9876217328634826e+00 - 22 -2.9133830811925550e+00 -7.5905907922828242e-01 -4.4082871396010610e+00 - 23 5.3392654656220113e+00 3.0640123917058641e+00 -1.5793345932624214e+00 - 19 -4.4086320218577528e+00 -2.9041876446945807e+00 -5.1723085521178698e+00 - 18 1.7957969728657570e+01 1.7322107185310820e+01 -3.3780033338614492e+00 - 20 -1.3549337706799816e+01 -1.4417919540616237e+01 8.5503118859793190e+00 - 28 -4.0752072342618000e+00 1.7169408304671268e+00 -2.6991936440855149e+00 + 1 -7.9782897331594516e+00 -2.7635492249481491e+01 -1.3185584565747471e+01 + 2 -2.0523781926098521e+00 -1.7443657459368178e+00 2.3077543476068776e+00 + 3 2.1730756816916443e+01 8.7795470509783868e+00 -1.8197697574427512e+00 4 7.0664804632073395e+00 -1.8424346114624681e+00 5.0573486784908388e+00 + 5 1.1477030718746297e+00 1.7412871497471325e+00 -5.6863495147956025e+00 + 6 -2.0392267920708051e+01 1.7186577883679512e+01 -1.0144536450282487e+01 + 7 -1.0505961556650811e+00 4.7766846328594976e+00 2.2422433551783566e+01 + 8 2.9453615500167256e+00 -2.1119950390766897e+00 2.1326154124333536e+00 + 9 -3.2924743415825569e-01 -3.4422903876528793e-01 -1.4529178750978800e+00 10 9.4915657011755776e+00 -1.1508588857399364e+01 -3.2964294453993653e-01 11 2.4068795295812935e+00 5.8756512305229496e+00 9.6725936037311033e+00 12 -2.3892652603353697e+00 -5.1165179952683895e+00 -5.7890543146688884e+00 + 13 -6.9084170863190266e+00 2.6061306737033436e+00 1.0100429670491046e-01 14 3.8845330174617585e+00 -6.3211029927418838e-01 9.9722691728496251e+00 - 3 2.1730756816916443e+01 8.7795470509783868e+00 -1.8197697574427512e+00 - 6 -2.0392267920708051e+01 1.7186577883679512e+01 -1.0144536450282487e+01 - 7 -1.0505961556650811e+00 4.7766846328594976e+00 2.2422433551783566e+01 15 9.4902474816440249e-02 -1.9112306616715593e+00 -7.2587167172707878e-01 - 8 2.9453615500167256e+00 -2.1119950390766897e+00 2.1326154124333536e+00 - 9 -3.2924743415825569e-01 -3.4422903876528793e-01 -1.4529178750978800e+00 16 -8.3030755036620096e+00 1.2330023321044887e+01 -1.0824196111117136e+01 17 6.3535466156689069e-01 -4.4893744419945164e-01 -1.7080958581810448e+00 - 5 1.1477030718746297e+00 1.7412871497471325e+00 -5.6863495147956025e+00 - 13 -6.9084170863190266e+00 2.6061306737033436e+00 1.0100429670491046e-01 - 2 -2.0523781926098521e+00 -1.7443657459368178e+00 2.3077543476068776e+00 - 1 -7.9782897331594516e+00 -2.7635492249481491e+01 -1.3185584565747471e+01 - 27 8.3432986828220290e-01 -5.5321449653710282e+00 1.8334651187311577e+00 - 29 3.2408773659795971e+00 3.8152041349039014e+00 8.6572852535435707e-01 + 18 1.7957969728657570e+01 1.7322107185310820e+01 -3.3780033338614492e+00 + 19 -4.4086320218577528e+00 -2.9041876446945807e+00 -5.1723085521178698e+00 + 20 -1.3549337706799816e+01 -1.4417919540616237e+01 8.5503118859793190e+00 + 21 -2.4258823844294564e+00 -2.3049533124775818e+00 5.9876217328634826e+00 + 22 -2.9133830811925550e+00 -7.5905907922828242e-01 -4.4082871396010610e+00 + 23 5.3392654656220113e+00 3.0640123917058641e+00 -1.5793345932624214e+00 24 8.1687687509411617e+00 -1.2535294430952119e+01 1.1259156626988446e+01 25 -1.4447730301886924e+01 2.0000528212963182e+00 -1.2185178183672727e+01 26 6.2789615509457635e+00 1.0535241609655801e+01 9.2602155668428099e-01 + 27 8.3432986828220290e-01 -5.5321449653710282e+00 1.8334651187311577e+00 + 28 -4.0752072342618000e+00 1.7169408304671268e+00 -2.6991936440855149e+00 + 29 3.2408773659795971e+00 3.8152041349039014e+00 8.6572852535435707e-01 ... diff --git a/unittest/force-styles/tests/bond-nonlinear.yaml b/unittest/force-styles/tests/bond-nonlinear.yaml index 0d4935d0bb..e94504b839 100644 --- a/unittest/force-styles/tests/bond-nonlinear.yaml +++ b/unittest/force-styles/tests/bond-nonlinear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:16 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 5e-13 prerequisites: ! | atom full @@ -15,73 +15,73 @@ bond_coeff: ! | 3 350.0 1.3 2.0 4 650.0 1.2 1.4 5 450.0 1.0 1.1 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! "" natoms: 29 init_energy: 1.94517280328209 init_stress: ! |- -4.6285156743941478e+01 -4.7612744010814460e+01 -5.4259238719546723e+01 -6.1403939411158568e+00 1.2501743297533752e-01 -1.4681360384097960e+01 init_forces: ! |2 - 21 -1.2675894270973536e+00 4.9273132734229252e-01 -6.1963631191874207e+00 - 22 3.5029521927225251e+00 8.4890731250600238e-01 5.4957416175923797e+00 - 23 -2.2353627656251716e+00 -1.3416386398482949e+00 7.0062150159504100e-01 - 19 1.0420855616130657e+01 6.6666984997566789e+00 1.2624560138294289e+01 - 18 -7.5271727558284987e+00 -3.5881101455138715e+00 -1.4576394083518663e+01 - 20 -2.8936828603021589e+00 -3.0785883542428074e+00 1.9518339452243740e+00 - 28 -7.3112718591878911e-01 3.1420509745216413e-01 -4.9468774835180696e-01 + 1 3.9502825492764706e+00 -4.9862213363700576e+00 -1.3355098703403360e+01 + 2 -7.7961987512159485e+00 -6.4156697817989308e+00 9.1759037748844392e+00 + 3 1.0006597566536476e+01 4.8144996974750836e+00 -6.2689819309509227e+00 4 2.5266037282126805e+00 -7.0830725400622274e-01 1.7926901722356485e+00 + 5 -6.3964116781261926e-01 -9.8295542260570690e-01 3.2660900212013262e+00 + 6 -1.0662314743341112e+01 1.0050100763491988e+01 1.3364048366750527e+00 + 7 -8.4697571367648813e-02 4.3443964639661542e-01 2.1674168845988455e+00 + 8 2.8268081307196469e+00 -3.6878714411382587e+00 -1.0859064717246671e+00 + 9 6.1442445809006629e-01 6.6177283822537591e-01 2.7190411490046684e+00 10 2.8674750156470861e+00 -1.2303836523494371e+00 3.9767025935469684e+00 11 -1.8860085646093602e-01 -4.6718101570842419e-01 -7.6654993435026531e-01 12 3.0582246711403358e+00 2.0893893741385194e+00 -1.5360165142638822e+00 + 13 -5.8145858741705485e+00 2.3001901157790883e+00 1.0928555164844277e-01 14 1.5320026234856354e+00 -3.1174222067896146e-01 3.9729762812155718e+00 - 3 1.0006597566536476e+01 4.8144996974750836e+00 -6.2689819309509227e+00 - 6 -1.0662314743341112e+01 1.0050100763491988e+01 1.3364048366750527e+00 - 7 -8.4697571367648813e-02 4.3443964639661542e-01 2.1674168845988455e+00 15 1.3321501208544259e-01 -5.1187371262390782e+00 -1.8241366560905146e+00 - 8 2.8268081307196469e+00 -3.6878714411382587e+00 -1.0859064717246671e+00 - 9 6.1442445809006629e-01 6.6177283822537591e-01 2.7190411490046684e+00 16 -8.8106920783940001e+00 8.0783146433448412e+00 1.3514730527506519e+01 17 6.4810972875689732e+00 -4.5196378279564353e+00 -1.7194551581733872e+01 - 5 -6.3964116781261926e-01 -9.8295542260570690e-01 3.2660900212013262e+00 - 13 -5.8145858741705485e+00 2.3001901157790883e+00 1.0928555164844277e-01 - 2 -7.7961987512159485e+00 -6.4156697817989308e+00 9.1759037748844392e+00 - 1 3.9502825492764706e+00 -4.9862213363700576e+00 -1.3355098703403360e+01 - 27 5.5379883350610015e+00 5.2743959614633891e+00 1.6614192482961685e+00 - 29 -4.8068611491422129e+00 -5.5886010589155530e+00 -1.1667314999443616e+00 + 18 -7.5271727558284987e+00 -3.5881101455138715e+00 -1.4576394083518663e+01 + 19 1.0420855616130657e+01 6.6666984997566789e+00 1.2624560138294289e+01 + 20 -2.8936828603021589e+00 -3.0785883542428074e+00 1.9518339452243740e+00 + 21 -1.2675894270973536e+00 4.9273132734229252e-01 -6.1963631191874207e+00 + 22 3.5029521927225251e+00 8.4890731250600238e-01 5.4957416175923797e+00 + 23 -2.2353627656251716e+00 -1.3416386398482949e+00 7.0062150159504100e-01 24 -5.5046199478770506e+00 2.9019939185041252e+00 -5.4248170427562510e+00 25 6.6002005697899735e+00 -1.0625366509009690e+00 5.5486647341682938e+00 26 -1.0955806219129229e+00 -1.8394572676031560e+00 -1.2384769141204263e-01 + 27 5.5379883350610015e+00 5.2743959614633891e+00 1.6614192482961685e+00 + 28 -7.3112718591878911e-01 3.1420509745216413e-01 -4.9468774835180696e-01 + 29 -4.8068611491422129e+00 -5.5886010589155530e+00 -1.1667314999443616e+00 run_energy: 1.60221401500865 run_stress: ! |- -1.7894426220952084e+01 -3.3728250509849055e+01 -3.8856295043767098e+01 2.1722529991079709e+00 1.5291493328513566e+01 -7.9128722449235616e+00 run_forces: ! |2 - 21 -2.3649659661129725e+00 -1.5838854024290856e+00 2.0081259559550184e+00 - 22 -7.2228945076560236e-01 -1.8813954668238861e-01 -1.0930904016107921e+00 - 23 3.0872554168785746e+00 1.7720249491114741e+00 -9.1503555434422634e-01 - 19 5.9949649966483409e-01 3.9453161227090916e-01 7.0491172696311766e-01 - 18 1.0105124093497874e+01 1.1002636566890333e+01 -7.4894195218690358e+00 - 20 -1.0704620593162709e+01 -1.1397168179161241e+01 6.7845077949059185e+00 - 28 -3.3660917105146617e+00 1.4207882412977266e+00 -2.2301625565655043e+00 + 1 -2.0362867484181368e-01 -7.7661831831624930e+00 -7.8761234682409587e+00 + 2 -3.4810156667381889e+00 -2.9344101957342712e+00 3.9400789817696489e+00 + 3 8.2796441224152737e+00 4.0759969945626455e+00 -4.5893352700405661e+00 4 3.2276528980611054e+00 -8.5686664815065283e-01 2.3359777219616156e+00 + 5 -2.2516775106081222e-01 -3.4736191903190883e-01 1.1404605390580687e+00 + 6 -8.8542346965421714e+00 7.6299909019776004e+00 -3.1280947967649118e+00 + 7 -2.9805983103953754e-01 1.4811147991049112e+00 7.1034433619716104e+00 + 8 2.0031214069478711e+00 -1.5587637607176430e+00 1.4001390813777994e+00 + 9 -1.0140332348048609e-01 -1.0469732694123478e-01 -4.4478198451781953e-01 10 2.9840060497075021e+00 -4.1864303564181435e+00 7.3344758722653447e-01 11 6.9255892538096775e-01 1.7075497758508813e+00 2.7996396044598453e+00 12 1.9073891668891783e+00 1.0748897639146415e-01 -3.7162239795987126e+00 + 13 -5.6095723806988600e+00 2.1090225222189760e+00 8.9748198363543377e-02 14 2.2090020317687751e+00 -3.6613866307767151e-01 5.7018509483836928e+00 - 3 8.2796441224152737e+00 4.0759969945626455e+00 -4.5893352700405661e+00 - 6 -8.8542346965421714e+00 7.6299909019776004e+00 -3.1280947967649118e+00 - 7 -2.9805983103953754e-01 1.4811147991049112e+00 7.1034433619716104e+00 15 1.4966247043008624e-01 -3.1239358334207394e+00 -1.1807007085230758e+00 - 8 2.0031214069478711e+00 -1.5587637607176430e+00 1.4001390813777994e+00 - 9 -1.0140332348048609e-01 -1.0469732694123478e-01 -4.4478198451781953e-01 16 -6.7129019584804128e+00 6.9945739259779200e+00 6.4703764445552885e+00 17 4.0329472112815230e+00 -2.8609500094296401e+00 -1.0779902261441602e+01 - 5 -2.2516775106081222e-01 -3.4736191903190883e-01 1.1404605390580687e+00 - 13 -5.6095723806988600e+00 2.1090225222189760e+00 8.9748198363543377e-02 - 2 -3.4810156667381889e+00 -2.9344101957342712e+00 3.9400789817696489e+00 - 1 -2.0362867484181368e-01 -7.7661831831624930e+00 -7.8761234682409587e+00 - 27 2.9223831040004962e+00 -1.9428576702858418e+00 2.1116001356118566e+00 - 29 4.4370860651416555e-01 5.2206942898811515e-01 1.1856242095364797e-01 + 18 1.0105124093497874e+01 1.1002636566890333e+01 -7.4894195218690358e+00 + 19 5.9949649966483409e-01 3.9453161227090916e-01 7.0491172696311766e-01 + 20 -1.0704620593162709e+01 -1.1397168179161241e+01 6.7845077949059185e+00 + 21 -2.3649659661129725e+00 -1.5838854024290856e+00 2.0081259559550184e+00 + 22 -7.2228945076560236e-01 -1.8813954668238861e-01 -1.0930904016107921e+00 + 23 3.0872554168785746e+00 1.7720249491114741e+00 -9.1503555434422634e-01 24 3.6571748459721380e+00 -7.9956268669134918e+00 5.9537747107205519e+00 25 -7.7800809120053129e+00 1.0752896813936306e+00 -6.5608657570067059e+00 26 4.1229060660331749e+00 6.9203371855198617e+00 6.0709104628615407e-01 + 27 2.9223831040004962e+00 -1.9428576702858418e+00 2.1116001356118566e+00 + 28 -3.3660917105146617e+00 1.4207882412977266e+00 -2.2301625565655043e+00 + 29 4.4370860651416555e-01 5.2206942898811515e-01 1.1856242095364797e-01 ... diff --git a/unittest/force-styles/tests/bond-table_linear.yaml b/unittest/force-styles/tests/bond-table_linear.yaml index 7043e46b96..3632b3f806 100644 --- a/unittest/force-styles/tests/bond-table_linear.yaml +++ b/unittest/force-styles/tests/bond-table_linear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 21:48:30 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,73 +15,73 @@ bond_coeff: ! | 3 ${input_dir}/bond_table.txt harmonic_3 4 ${input_dir}/bond_table.txt harmonic_4 5 ${input_dir}/bond_table.txt harmonic_5 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! "" natoms: 29 init_energy: 4.83475893645922 init_stress: ! |- -7.8339576416560021e+01 -1.1712828041795603e+02 -9.5949529209341051e+01 -7.1916460767468138e+00 8.3588128261263588e+00 -4.3565947473665872e+01 init_forces: ! |2 - 21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00 - 22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00 - 23 -2.7047300574813891e+00 -1.6233474097709863e+00 8.4773355959155627e-01 - 19 1.2597490501066730e+01 8.0591915019108917e+00 1.5261489294231284e+01 - 18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01 - 20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00 - 28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01 + 1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01 + 2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01 + 3 3.2179063381255233e+01 2.7678516114771405e+01 -6.9925499818448742e+00 4 4.9515988613830935e+00 -1.3881295880646982e+00 3.5132864392367793e+00 + 5 -1.2535323382859842e+00 -1.9263400658582663e+00 6.4006972461290754e+00 + 6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00 + 7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00 + 8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00 + 9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00 10 6.1553322542977780e+00 -2.2433216433878416e+00 1.0077919615446737e+01 11 -3.6965429183815113e-01 -9.1566640132249477e-01 -1.5024241059028234e+00 12 5.3354247763015135e+00 3.4693872991784822e+00 -2.5769463436157838e+00 + 13 -1.1391739280580220e+01 4.5064543996369970e+00 2.1410854331754736e-01 14 3.0021293944520258e+00 -6.1089352579743528e-01 7.7854885458097929e+00 - 3 3.2179063381255233e+01 2.7678516114771405e+01 -6.9925499818448742e+00 - 6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00 - 7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00 15 2.6101748011498904e-01 -1.0029499266982150e+01 -3.5741583917940356e+00 - 8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00 - 9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00 16 -1.8652324245823813e+01 1.7955465494589685e+01 2.4259133427839068e+01 17 1.2692419458757071e+01 -8.8511461205986883e+00 -3.3673381434837566e+01 - 5 -1.2535323382859842e+00 -1.9263400658582663e+00 6.4006972461290754e+00 - 13 -1.1391739280580220e+01 4.5064543996369970e+00 2.1410854331754736e-01 - 2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01 - 1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01 - 27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00 - 29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00 + 18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01 + 19 1.2597490501066730e+01 8.0591915019108917e+00 1.5261489294231284e+01 + 20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00 + 21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00 + 22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00 + 23 -2.7047300574813891e+00 -1.6233474097709863e+00 8.4773355959155627e-01 24 -6.6588083188724507e+00 3.5110922792818133e+00 -6.5625174267038826e+00 25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00 26 -1.3256343373733552e+00 -2.2257127109532981e+00 -1.4985364751483501e-01 + 27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00 + 28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01 + 29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00 run_energy: 2.86713114422879 run_stress: ! |- -3.8845087273852101e+01 -8.1129831334567086e+01 -7.2148686127809341e+01 6.0616019784099509e+00 1.8209147944267695e+01 -1.9550003899165137e+01 run_forces: ! |2 - 21 -2.4947171840910114e+00 -1.8301499314039715e+00 3.0384167705841398e+00 - 22 -1.2708061166290832e+00 -3.3104329489703527e-01 -1.9230876962607060e+00 - 23 3.7655233007200946e+00 2.1611932263010067e+00 -1.1153290743234339e+00 - 19 -5.5501142419161142e-01 -3.6536974680883855e-01 -6.5214259764683635e-01 - 18 1.2483325913879575e+01 1.3063074718773455e+01 -6.8971702953263447e+00 - 20 -1.1928314489687963e+01 -1.2697704971964617e+01 7.5493128929731812e+00 - 28 -3.6996573174115555e+00 1.5606345314733532e+00 -2.4509265379052705e+00 + 1 -6.8241653268560887e+00 -2.9318562716155409e+01 -1.7288842008476188e+01 + 2 -4.4977044304335196e+00 -3.8337728675435256e+00 5.0461421358705785e+00 + 3 2.2021680087834575e+01 1.6602219779537073e+01 -3.5830697224642147e+00 4 6.5221791595538914e+00 -1.6768327218219701e+00 4.6889272682175376e+00 + 5 1.0214635110197645e-01 1.5611943221374050e-01 -5.0323627147857308e-01 + 6 -1.8635662486160719e+01 1.6654550461257415e+01 -4.0511489699437782e+00 + 7 -6.6385724496941001e-01 3.0468914215288052e+00 1.4336157841117574e+01 + 8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861583e+00 + 9 -4.0546571195019643e-02 -4.2574614866442075e-02 -1.7930016735312582e-01 10 7.8293718314629892e+00 -8.8088917119364698e+00 2.0632944300248117e+00 11 1.4289449452623866e+00 3.5030228307399689e+00 5.7585599973745820e+00 12 7.1036941682109289e-01 -1.9280521841876928e+00 -4.9989138600625491e+00 + 13 -8.1055792591237292e+00 3.0496276199868118e+00 1.2620656378368919e-01 14 3.4610701659581431e+00 -5.7128292881945608e-01 8.9192549102562637e+00 - 3 2.2021680087834575e+01 1.6602219779537073e+01 -3.5830697224642147e+00 - 6 -1.8635662486160719e+01 1.6654550461257415e+01 -4.0511489699437782e+00 - 7 -6.6385724496941001e-01 3.0468914215288052e+00 1.4336157841117574e+01 15 1.9839135771651495e-01 -4.0967296313793362e+00 -1.5505984773688137e+00 - 8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861583e+00 - 9 -4.0546571195019643e-02 -4.2574614866442075e-02 -1.7930016735312582e-01 16 -1.1166321863120549e+01 1.3119964300694384e+01 3.1795412792232600e+00 17 4.9397320214753657e+00 -3.4941707018828492e+00 -1.3257562782907213e+01 - 5 1.0214635110197645e-01 1.5611943221374050e-01 -5.0323627147857308e-01 - 13 -8.1055792591237292e+00 3.0496276199868118e+00 1.2620656378368919e-01 - 2 -4.4977044304335196e+00 -3.8337728675435256e+00 5.0461421358705785e+00 - 1 -6.8241653268560887e+00 -2.9318562716155409e+01 -1.7288842008476188e+01 - 27 2.5775039024616855e+00 -2.8811820695599946e+00 2.1511068222696137e+00 - 29 1.1221534149498700e+00 1.3205475380866414e+00 2.9981971563565679e-01 + 18 1.2483325913879575e+01 1.3063074718773455e+01 -6.8971702953263447e+00 + 19 -5.5501142419161142e-01 -3.6536974680883855e-01 -6.5214259764683635e-01 + 20 -1.1928314489687963e+01 -1.2697704971964617e+01 7.5493128929731812e+00 + 21 -2.4947171840910114e+00 -1.8301499314039715e+00 3.0384167705841398e+00 + 22 -1.2708061166290832e+00 -3.3104329489703527e-01 -1.9230876962607060e+00 + 23 3.7655233007200946e+00 2.1611932263010067e+00 -1.1153290743234339e+00 24 4.8856830027728551e+00 -9.4469527796075567e+00 7.4808498283268863e+00 25 -9.7142716248066865e+00 1.3432566023937713e+00 -8.1922635057575697e+00 26 4.8285886220338314e+00 8.1036961772137861e+00 7.1141367743068373e-01 + 27 2.5775039024616855e+00 -2.8811820695599946e+00 2.1511068222696137e+00 + 28 -3.6996573174115555e+00 1.5606345314733532e+00 -2.4509265379052705e+00 + 29 1.1221534149498700e+00 1.3205475380866414e+00 2.9981971563565679e-01 ... diff --git a/unittest/force-styles/tests/bond-table_spline.yaml b/unittest/force-styles/tests/bond-table_spline.yaml index d9256a76b4..493259eede 100644 --- a/unittest/force-styles/tests/bond-table_spline.yaml +++ b/unittest/force-styles/tests/bond-table_spline.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 21:48:26 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,73 +15,73 @@ bond_coeff: ! | 3 ${input_dir}/bond_table.txt harmonic_3 4 ${input_dir}/bond_table.txt harmonic_4 5 ${input_dir}/bond_table.txt harmonic_5 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! "" natoms: 29 init_energy: 4.78937402460163 init_stress: ! |- -7.8339576416559382e+01 -1.1712828041795541e+02 -9.5949529209340994e+01 -7.1916460767470944e+00 8.3588128261270160e+00 -4.3565947473665510e+01 init_forces: ! |2 - 21 -1.5332952658287375e+00 5.9630208068602752e-01 -7.4967230017294497e+00 - 22 4.2380253233101248e+00 1.0270453290849577e+00 6.6489894421378937e+00 - 23 -2.7047300574813873e+00 -1.6233474097709852e+00 8.4773355959155572e-01 - 19 1.2597490501066726e+01 8.0591915019108900e+00 1.5261489294231280e+01 - 18 -9.0963607969320197e+00 -4.3343406270236615e+00 -1.7623055551858393e+01 - 20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00 - 28 -8.8466157439297488e-01 3.8018717064257129e-01 -5.9857060538634621e-01 + 1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01 + 2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01 + 3 3.2179063381255361e+01 2.7678516114771050e+01 -6.9925499818437800e+00 4 4.9515988613828066e+00 -1.3881295880646176e+00 3.5132864392365755e+00 + 5 -1.2535323382858086e+00 -1.9263400658579966e+00 6.4006972461281793e+00 + 6 -3.1162678242358254e+01 2.9093203520849482e+01 1.9628673689479506e+00 + 7 -1.6600535560504287e-01 8.5149204191403771e-01 4.2480888750682197e+00 + 8 1.3018665172824683e+01 -1.2902789438540470e+01 3.2406676637813692e+00 + 9 7.4343536239677976e-01 8.0072549738622134e-01 3.2899591078546027e+00 10 6.1553322542977611e+00 -2.2433216433878851e+00 1.0077919615446671e+01 11 -3.6965429183813431e-01 -9.1566640132245314e-01 -1.5024241059027550e+00 12 5.3354247763015517e+00 3.4693872991779022e+00 -2.5769463436152211e+00 + 13 -1.1391739280579937e+01 4.5064543996368851e+00 2.1410854331754203e-01 14 3.0021293944517238e+00 -6.1089352579737377e-01 7.7854885458090095e+00 - 3 3.2179063381255361e+01 2.7678516114771050e+01 -6.9925499818437800e+00 - 6 -3.1162678242358254e+01 2.9093203520849482e+01 1.9628673689479506e+00 - 7 -1.6600535560504287e-01 8.5149204191403771e-01 4.2480888750682197e+00 15 2.6101748011497261e-01 -1.0029499266981517e+01 -3.5741583917938105e+00 - 8 1.3018665172824683e+01 -1.2902789438540470e+01 3.2406676637813692e+00 - 9 7.4343536239677976e-01 8.0072549738622134e-01 3.2899591078546027e+00 16 -1.8652324245823820e+01 1.7955465494589689e+01 2.4259133427839075e+01 17 1.2692419458757074e+01 -8.8511461205986901e+00 -3.3673381434837573e+01 - 5 -1.2535323382858086e+00 -1.9263400658579966e+00 6.4006972461281793e+00 - 13 -1.1391739280579937e+01 4.5064543996368851e+00 2.1410854331754203e-01 - 2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01 - 1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01 - 27 6.6999960289139757e+00 6.3808952243177517e+00 2.0100808779500108e+00 - 29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00 + 18 -9.0963607969320197e+00 -4.3343406270236615e+00 -1.7623055551858393e+01 + 19 1.2597490501066726e+01 8.0591915019108900e+00 1.5261489294231280e+01 + 20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00 + 21 -1.5332952658287375e+00 5.9630208068602752e-01 -7.4967230017294497e+00 + 22 4.2380253233101248e+00 1.0270453290849577e+00 6.6489894421378937e+00 + 23 -2.7047300574813873e+00 -1.6233474097709852e+00 8.4773355959155572e-01 24 -6.6588083188724516e+00 3.5110922792818116e+00 -6.5625174267038826e+00 25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00 26 -1.3256343373733541e+00 -2.2257127109532968e+00 -1.4985364751483493e-01 + 27 6.6999960289139757e+00 6.3808952243177517e+00 2.0100808779500108e+00 + 28 -8.8466157439297488e-01 3.8018717064257129e-01 -5.9857060538634621e-01 + 29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00 run_energy: 2.83684860023792 run_stress: ! 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| + atom full + pair coul/long + kspace ewald +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + pair_modify compute no + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 +input_file: in.fourmol +pair_style: coul/long 8.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 -5.2206771887658943e-01 8.2092716641334329e-02 2.1545324956261508e-01 + 2 2.1693903829318817e-01 -2.7927861552229305e-01 -1.3475460244562354e-01 + 3 -3.4431684378643801e-02 -9.3072637218381445e-03 1.9955288801521635e-02 + 4 1.6297859881038013e-01 2.8852601805448030e-02 -7.8017660002613662e-02 + 5 1.6019985134449477e-01 7.5436361467604754e-02 -3.7764143515459606e-02 + 6 5.6481531228200665e-01 4.1679985765871463e-01 -6.7651881147911153e-01 + 7 -3.4209721978750263e-01 -3.9984396831970670e-01 3.9336252837675573e-01 + 8 -1.4129044569095472e-01 -6.1689555678793007e-01 3.3944432308292943e-01 + 9 1.8222478940751916e-01 3.2011243047943372e-01 5.0862878355165030e-02 + 10 -5.1661247919076315e-02 1.1067475077169277e-01 -1.4424117291445063e-02 + 11 -8.4669875945943968e-02 1.5095743463211175e-01 -3.9244483347652757e-02 + 12 4.5741440577763515e-01 -4.2654712552449048e-01 3.4699693870060742e-02 + 13 -1.5597032418106432e-01 1.1611461366044702e-01 2.6848241030334750e-02 + 14 -1.7228226924755827e-01 1.3656996830861831e-01 1.0360775552908682e-02 + 15 -1.3781820350751567e-01 8.5592039476758322e-02 -1.4389247636706383e-02 + 16 -3.4310225376566400e-01 4.3356489402218990e-01 5.3260202948641322e-01 + 17 1.3398758000490049e-01 -4.1297852445140776e-01 -7.8816943288763353e-01 + 18 7.3018610540764362e-01 1.5461055670151038e+00 -1.3881536264098457e+00 + 19 -2.5925238656641114e-01 -7.7445922519024368e-01 7.7104511596189840e-01 + 20 -3.9378990654178680e-01 -7.0329956300491681e-01 7.3166048501802450e-01 + 21 5.1865366949828340e-01 5.4317145701042313e-01 -1.1631741076591826e+00 + 22 -2.9464392578389154e-01 -1.2315564069397771e-01 5.8314694239034537e-01 + 23 -2.8787383348123141e-01 -2.9290360518755271e-01 5.5633005396803725e-01 + 24 6.2598634622894167e-02 1.7443480404415288e+00 -2.7842233968885233e-01 + 25 1.2975379714426077e-01 -7.0440473186448149e-01 2.2596057943898584e-01 + 26 -2.2233830537492869e-01 -9.7471462858413116e-01 7.4488656828669883e-02 + 27 -8.5924682160715782e-01 1.6508884428561106e+00 -9.3704327419507161e-01 + 28 5.7108983323284834e-01 -9.1775706639800869e-01 5.4074973616906874e-01 + 29 4.1169480682986315e-01 -8.0573566099654348e-01 4.4310526866546374e-01 +run_vdwl: 0 +run_coul: 0 +run_stress: ! 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| + atom full + pair lj/long/coul/long + kspace ewald/disp +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + kspace_style ewald/disp 1.0e-8 + kspace_modify gewald 0.2 +input_file: in.fourmol +pair_style: lj/long/coul/long long long 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 -1.5359682600746591e-01 3.1513935569027332e-02 -7.6362715065790149e-02 + 2 4.2129544046531013e-02 -6.0613304617333219e-02 7.1897086989516967e-02 + 3 -9.5339021942424333e-03 -1.5009950450696385e-03 -2.3819810623586304e-03 + 4 5.2554389464700868e-02 7.2271268686880377e-03 8.6550872490401814e-03 + 5 5.1134384959283588e-02 9.7306210859324036e-03 1.0481701139308368e-02 + 6 1.1969118776453400e-01 7.6156776068362853e-02 8.2711924684665580e-02 + 7 -6.3737092533241904e-02 -8.6274573857585524e-02 -8.0062125934028949e-02 + 8 -4.1500792212087450e-03 -1.0975545965190982e-01 -1.1358527334245705e-01 + 9 3.7842614099269489e-03 5.8434687161701762e-02 7.4791461309593285e-02 + 10 -1.9865942211620951e-02 2.3170767946339311e-02 2.3113981421879221e-02 + 11 -2.6965011515672752e-02 3.2958817030299577e-02 2.8029380859552581e-02 + 12 1.4704570941382863e-01 -7.4819923132298738e-02 -1.0003360719561011e-01 + 13 -6.0482957431925395e-02 2.6861445702503699e-02 3.7732017124094949e-02 + 14 -4.7514998524225027e-02 2.4068382318264563e-02 2.8699425945735144e-02 + 15 -4.5583900730642862e-02 1.1248631065650709e-02 3.2480547791234556e-02 + 16 -1.9966970504496079e-01 1.6201763783265064e-01 1.8917078304656004e-01 + 17 1.3607284199842012e-01 -1.4862839999630270e-01 -1.4057939015781190e-01 + 18 3.1189319580443742e-01 3.0776951049354162e-01 -2.9782303023822382e-01 + 19 -1.2237096830862593e-01 -1.4978784415932478e-01 1.1091393121099030e-01 + 20 -1.7728898716521471e-01 -1.6922685069135737e-01 1.4537920894336245e-01 + 21 3.5044728007413473e-01 -9.3409533495151215e-02 -2.8351450447501009e-01 + 22 -1.9393531818640991e-01 7.4463999162627650e-02 9.1938587186188733e-02 + 23 -1.4010553194497077e-01 3.6854246593134396e-02 1.1346923195883814e-01 + 24 1.7823848658639291e-01 3.1271104176745662e-01 1.4077266680681405e-01 + 25 -2.7159534078638990e-02 -1.2483501476536486e-01 -2.5848902354118405e-02 + 26 -1.3978026154384118e-01 -1.7836244842988697e-01 -8.7287038433335074e-02 + 27 -3.3268495571288625e-01 1.7659957024928821e-01 -1.8831493456188514e-01 + 28 2.1386805715356283e-01 -1.1765120052232542e-01 1.2160598068903128e-01 + 29 1.5756663368004187e-01 -5.6921648551559623e-02 8.3950498464223297e-02 +run_vdwl: 0 +run_coul: 0 +run_stress: ! 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| + atom full + pair coul/msm + kspace msm +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + kspace_style msm 1.0e-4 + kspace_modify cutoff/adjust no + kspace_modify pressure/scalar no # required for USER-OMP with msm +input_file: in.fourmol +pair_style: coul/msm 12.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 -1.2431042274554520e-01 1.9802439635164294e-02 -1.2934560805652109e-01 + 2 2.8269278524385981e-02 -3.4942207920179560e-02 1.0640770297542697e-01 + 3 -8.1680189465386487e-03 -4.8785986221933948e-04 -5.6695928705039408e-03 + 4 4.7243507011203875e-02 5.7225810677036214e-03 2.2981157415777751e-02 + 5 4.3987668885808254e-02 2.8248082526437083e-03 1.9808257579061947e-02 + 6 8.8800593109410506e-02 3.0616972893154053e-02 1.7757857593900081e-01 + 7 -5.0486939698542926e-02 -4.9269456481661235e-02 -1.4635709147687803e-01 + 8 1.6854633689262176e-02 -5.3889877013588897e-02 -1.8285642394974652e-01 + 9 -1.8208650616643934e-02 2.4182790534936032e-02 9.4524210516868185e-02 + 10 -2.0672900504789076e-02 1.6267660397450753e-02 3.1642325617085749e-02 + 11 -2.6077347154308362e-02 2.5698647975433354e-02 3.9926142487441321e-02 + 12 1.3654719159291959e-01 -4.6387879848293581e-02 -1.2630362459819144e-01 + 13 -5.8109748793923867e-02 2.0198435165201065e-02 4.3686597342588833e-02 + 14 -4.1188291677340401e-02 1.5483839448333378e-02 3.3581503274580475e-02 + 15 -4.1921005103050787e-02 4.6161233544482179e-03 4.0635456166781297e-02 + 16 -2.2170937444674826e-01 1.5851926934095659e-01 1.9868545500611781e-01 + 17 1.6534628352924507e-01 -1.4039310969049748e-01 -1.0077971131805565e-01 + 18 2.9446307550914391e-01 2.1107871134197267e-01 -2.3822295188757561e-01 + 19 -1.1497979411501752e-01 -9.8017275380857638e-02 6.3040972959571770e-02 + 20 -1.7622648355130471e-01 -1.3725908418675883e-01 1.0944379079200225e-01 + 21 3.8912194870992411e-01 -1.8828921633907061e-01 -2.4484558396330772e-01 + 22 -2.1179780459421113e-01 1.1630259668318758e-01 5.7538328830163223e-02 + 23 -1.5378773433013196e-01 8.2471585685037790e-02 8.8670855699777451e-02 + 24 2.1889058460877792e-01 1.9224905198267170e-01 2.0132393658378891e-01 + 25 -4.8606884549553260e-02 -7.5467587141116996e-02 -5.3747830520043643e-02 + 26 -1.4967846816434563e-01 -1.1230654336245335e-01 -1.1936419612620909e-01 + 27 -3.3273527730870717e-01 2.9848870486028883e-02 -1.1257620438329453e-01 + 28 2.1291483938325045e-01 -4.0520384302646095e-02 8.8122927793408815e-02 + 29 1.5537778047382528e-01 2.1826593660998664e-02 4.1685376599454566e-02 +run_vdwl: 0 +run_coul: 0 +run_stress: ! 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| + atom full + pair coul/msm + kspace msm/cg +pre_commands: ! "" +post_commands: ! | + set atom 22*23 charge 0.0 + set atom 25*26 charge 0.0 + set atom 28*29 charge 0.0 + set type 5 charge 0.0 + pair_modify compute no + kspace_style msm/cg 1.0e-4 + kspace_modify cutoff/adjust no + kspace_modify pressure/scalar no # required for USER-OMP with msm +input_file: in.fourmol +pair_style: coul/msm 12.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 2.9445720181584745e-02 1.0013407583491180e-01 -3.8229781275868159e-02 + 2 -6.3803798860752908e-02 -9.8846455225958058e-02 6.0360708033755636e-02 + 3 -4.8954246963172623e-04 -2.5531455778528099e-04 -2.0697546794159350e-03 + 4 1.9646425136223420e-02 -4.2178815801842042e-03 1.3037507452514387e-02 + 5 8.2665307044649458e-03 6.3935521690336060e-03 -1.1084304299826867e-03 + 6 -1.2183707837811819e-01 1.1021614933614868e-01 8.4976234531387793e-02 + 7 1.4113774400564663e-01 -1.1309454167721959e-01 -9.7621024708978293e-02 + 8 1.9098332827332037e-01 -1.7038437169495149e-01 -7.0528717696915974e-02 + 9 -1.2634281349724816e-01 9.7580685222628416e-02 2.7586059016072959e-02 + 10 -3.7227528513870740e-02 3.4000589438744747e-02 1.2821885237836126e-02 + 11 -4.7187604130568883e-02 4.7054362471864793e-02 1.4123724717292232e-02 + 12 1.5935363342172135e-01 -9.9011041353291002e-02 -5.3189687115617931e-02 + 13 -4.8661314295324401e-02 3.6378574474538385e-02 1.6331990526451255e-02 + 14 -5.1670587450935085e-02 2.8434369312246469e-02 1.4892499425358191e-02 + 15 -5.2529892688885652e-02 1.7652304932172073e-02 1.9480893863568292e-02 + 16 -2.7239028975183571e-01 2.5159165644314835e-01 1.1068980752736347e-01 + 17 2.4384258586378546e-01 -2.2561017266098474e-01 -7.9055930453587428e-02 + 18 3.9271909538354588e-01 3.2257764528977328e-01 -2.5211226693753880e-01 + 19 -1.7427550285046342e-01 -1.4983923918077546e-01 1.0789288885106534e-01 + 20 -1.8928226007050641e-01 -1.9160709381943167e-01 1.1104534952464629e-01 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_vdwl: 0 +run_coul: 0 +run_stress: ! 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| + atom full + pair coul/long + kspace pppm +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + kspace_style pppm 1.0e-6 + kspace_modify gewald 0.3 +input_file: in.fourmol +pair_style: coul/long 8.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 -5.2239274535568314e-01 8.2051545744881466e-02 2.1533594847972076e-01 + 2 2.1712968366442176e-01 -2.7928074334318026e-01 -1.3471540076656802e-01 + 3 -3.4442019165638028e-02 -9.3084265599194874e-03 1.9948062571124484e-02 + 4 1.6298334373562443e-01 2.8852998088186425e-02 -7.8001870103674154e-02 + 5 1.6024289196964533e-01 7.5428818157230709e-02 -3.7746220978715959e-02 + 6 5.6503043686117405e-01 4.1669523647698320e-01 -6.7638762712651512e-01 + 7 -3.4224573570118516e-01 -3.9969025602522534e-01 3.9331747529410527e-01 + 8 -1.4133104801408738e-01 -6.1685378954692482e-01 3.3931746208503027e-01 + 9 1.8219762821810317e-01 3.2009822401929577e-01 5.0881307357289934e-02 + 10 -5.1688860353236589e-02 1.1069131959908671e-01 -1.4422029744161480e-02 + 11 -8.4689878918105269e-02 1.5099315110947911e-01 -3.9231342126204188e-02 + 12 4.5754413540574290e-01 -4.2644798683690410e-01 3.4587713233253971e-02 + 13 -1.5596780753830558e-01 1.1607584778590280e-01 2.6865880696619902e-02 + 14 -1.7231427615749528e-01 1.3653099035839830e-01 1.0392517888507409e-02 + 15 -1.3787738509698347e-01 8.5569383216123673e-02 -1.4365596072224287e-02 + 16 -3.4322564010548312e-01 4.3371633953160166e-01 5.3259611401138551e-01 + 17 1.3414272886699793e-01 -4.1322529572771644e-01 -7.8812435933765979e-01 + 18 7.3073447759345089e-01 1.5456517688814524e+00 -1.3881786173290165e+00 + 19 -2.5943625025418654e-01 -7.7424664728587522e-01 7.7105598737678260e-01 + 20 -3.9409193260988501e-01 -7.0311103001458264e-01 7.3171724652214931e-01 + 21 5.1856078926614546e-01 5.4286369838352699e-01 -1.1629548434823531e+00 + 22 -2.9453203152655405e-01 -1.2298517567747463e-01 5.8298446261040782e-01 + 23 -2.8798525475710529e-01 -2.9277384277527774e-01 5.5631883166904628e-01 + 24 6.2753212217437501e-02 1.7443957830145815e+00 -2.7814103479849506e-01 + 25 1.2986161832727383e-01 -7.0443921770565177e-01 2.2578528867489417e-01 + 26 -2.2254044464386455e-01 -9.7470640011041609e-01 7.4360754308868779e-02 + 27 -8.5917998510192983e-01 1.6512375326941557e+00 -9.3680672362601536e-01 + 28 5.7118802253451917e-01 -9.1790362039827855e-01 5.4063664700585301e-01 + 29 4.1157232663919069e-01 -8.0588020505345637e-01 4.4297396570656278e-01 +run_vdwl: 0 +run_coul: 0 +run_stress: ! 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| + atom full + pair coul/long + kspace pppm/cg +pre_commands: ! "" +post_commands: ! | + set atom 22*23 charge 0.0 + set atom 25*26 charge 0.0 + set atom 28*29 charge 0.0 + set type 5 charge 0.0 + pair_modify compute no + kspace_style pppm/cg 1.0e-6 + kspace_modify gewald 0.3 +input_file: in.fourmol +pair_style: coul/long 8.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 -2.6277259148670029e-01 6.3371291789473080e-02 2.5711876152341273e-01 + 2 7.2367296933642605e-02 -2.6377287441660424e-01 -7.6051513821789138e-02 + 3 -2.0405952297641711e-02 -7.8572370620207509e-03 1.6901994166300244e-02 + 4 1.3913539877995293e-01 2.2591757798275315e-03 -4.0397816193944613e-02 + 5 7.8220840962476321e-02 5.8018673691041286e-02 -6.0298251586383647e-02 + 6 1.6642601835640428e-02 5.4813636460583826e-01 -5.9948263006137181e-01 + 7 7.4422159409041455e-02 -5.2976037824286260e-01 2.8745376504092163e-01 + 8 5.1715645698484136e-01 -8.4224353212928849e-01 3.9252943496496401e-01 + 9 -2.8698074414725644e-01 3.8846246184711297e-01 -8.8735165696061394e-02 + 10 -1.4119088048501882e-01 1.7101059256234674e-01 -2.1093128275588843e-02 + 11 -1.9802109162868770e-01 2.3799905238132363e-01 -6.9205308272233729e-02 + 12 5.9829442228003460e-01 -6.6570589694338889e-01 1.8052289946052447e-01 + 13 -1.4432183109305963e-01 2.1119613677613439e-01 -3.7953547334912435e-02 + 14 -2.1057539442776216e-01 1.9833568369952351e-01 -4.3863660550604380e-02 + 15 -1.8510184013940739e-01 1.4558620355697388e-01 -6.3736986322272177e-02 + 16 -8.7068540567994446e-01 8.0781838347116530e-01 7.4023620199055895e-01 + 17 6.8573068239024604e-01 -5.4365714223217854e-01 -9.1523962812961923e-01 + 18 9.0711753065407197e-01 1.6157336473023263e+00 -1.6708191809635238e+00 + 19 -3.2812987976759644e-01 -8.1654277506424433e-01 9.6628327138680947e-01 + 20 -4.4090177907687206e-01 -7.7838783137249912e-01 8.4583048867481425e-01 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_vdwl: 0 +run_coul: 0 +run_stress: ! 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| + atom full + pair lj/long/coul/long + kspace pppm/disp +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + kspace_style pppm/disp 1.0e-5 + kspace_modify gewald 0.3 + kspace_modify force/disp/real 0.001 + kspace_modify force/disp/kspace 0.005 +input_file: in.fourmol +pair_style: lj/long/coul/long long long 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 -5.2435445247283585e-01 8.3349802583004409e-02 2.1734300093355732e-01 + 2 2.1689517071083064e-01 -2.7966777884162008e-01 -1.3438636351397534e-01 + 3 -3.4518709153708353e-02 -9.3001080049237121e-03 2.0002211399563166e-02 + 4 1.6329130080719753e-01 2.8752524276223743e-02 -7.7960410108562708e-02 + 5 1.6067764440378313e-01 7.5402110442323686e-02 -3.8073791667310987e-02 + 6 5.6558193456878225e-01 4.1825278781535496e-01 -6.7356377205000917e-01 + 7 -3.4246907553829481e-01 -4.0203034068539867e-01 3.9230943444094180e-01 + 8 -1.4029940227025517e-01 -6.1839017160370446e-01 3.3895504431721257e-01 + 9 1.8168826080155923e-01 3.2053328815713850e-01 4.9233537913238437e-02 + 10 -5.1743614778968300e-02 1.1091069733115362e-01 -1.4019672739533024e-02 + 11 -8.4698232699153733e-02 1.5123908093370309e-01 -3.9061867334597038e-02 + 12 4.5821265985918974e-01 -4.2701100184487395e-01 3.3628828039497474e-02 + 13 -1.5620121629090178e-01 1.1618717373570443e-01 2.7061843709194382e-02 + 14 -1.7220549304319788e-01 1.3669473291949291e-01 1.0267087464339613e-02 + 15 -1.3815596163037175e-01 8.5648491873464766e-02 -1.3897572957233411e-02 + 16 -3.4357434731045278e-01 4.3388912181895212e-01 5.3046414756916072e-01 + 17 1.3436501554871394e-01 -4.1287504045199602e-01 -7.8558448995394603e-01 + 18 7.3157330258214559e-01 1.5489482789838647e+00 -1.3886759643021889e+00 + 19 -2.5994384023656375e-01 -7.7517826388966049e-01 7.7021934068569142e-01 + 20 -3.9411682110893165e-01 -7.0461883122177105e-01 7.3074407036976985e-01 + 21 5.2223112515935111e-01 5.4476433428942461e-01 -1.1620030324714510e+00 + 22 -2.9674026307037776e-01 -1.2393772204030598e-01 5.8291161021292925e-01 + 23 -2.8919059904432320e-01 -2.9368270756633263e-01 5.5540981906732756e-01 + 24 6.6751587015483019e-02 1.7449076805351575e+00 -2.7959296247102045e-01 + 25 1.2763625869013875e-01 -7.0462634983469219e-01 2.2657509311708798e-01 + 26 -2.2373487376439954e-01 -9.7568182057980057e-01 7.4809453897471526e-02 + 27 -8.6334179761495355e-01 1.6547459335056445e+00 -9.3749942149069554e-01 + 28 5.7233369717831073e-01 -9.1900535738803601e-01 5.4102144206519054e-01 + 29 4.1405074270220393e-01 -8.0822054524749187e-01 4.4336335585834802e-01 +run_vdwl: 0 +run_coul: 0 +run_stress: ! 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| + atom full + pair lj/long/tip4p/long + kspace pppm/disp/tip4p +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! | + pair_modify compute no + kspace_style pppm/disp/tip4p 1.0e-5 + kspace_modify gewald 0.3 + kspace_modify force/disp/real 0.001 + kspace_modify force/disp/kspace 0.005 +input_file: in.fourmol +pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.0 1.0 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 + qdist 0 + typeO 0 + typeH 0 + typeA 0 + typeB 0 +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 -5.0859396563260495e-01 6.4569962692112584e-02 2.0536438319367617e-01 + 2 2.1108632023333315e-01 -2.6901670462564603e-01 -1.0219854956792859e-01 + 3 -3.2085619077619650e-02 -8.5681369120191881e-03 1.9107147082695237e-02 + 4 1.6046739935898219e-01 1.9921909138252911e-02 -6.9077292077883920e-02 + 5 1.4418951508537792e-01 6.8595375215312268e-02 -4.2312434196436828e-02 + 6 4.5108296364026534e-01 4.3544047459367380e-01 -6.5649868172247461e-01 + 7 -2.6454684885386442e-01 -4.1792035636128072e-01 3.6600344459045825e-01 + 8 1.2955046496378315e-02 -6.6644318339745590e-01 3.6413943747418459e-01 + 9 7.0863775649565128e-02 3.4518217463761025e-01 7.0803012542120080e-03 + 10 -7.3015796048187975e-02 1.2480718880280413e-01 -2.0172970891751921e-02 + 11 -1.0863356587492735e-01 1.7097987412308802e-01 -5.0582903747712425e-02 + 12 4.8721176011348533e-01 -4.8041925657365381e-01 8.5681372934886882e-02 + 13 -1.5527402383934708e-01 1.3675962624595750e-01 2.5197322712717345e-03 + 14 -1.7692340864858555e-01 1.4738698088720581e-01 -5.9019771622775769e-03 + 15 -1.4842313193417786e-01 1.0174297897336368e-01 -2.7004743294477822e-02 + 16 -4.9012763161916151e-01 5.2940273337397303e-01 5.3300042490327892e-01 + 17 2.9846543084066374e-01 -4.4974114769898949e-01 -7.7920864949751611e-01 + 18 7.5382626629171712e-01 1.5841852871626214e+00 -1.4828198597719535e+00 + 19 -2.6634782620684355e-01 -7.9463098796675302e-01 8.2414723148849356e-01 + 20 -4.0055894042256063e-01 -7.3228738017287032e-01 7.7202647028843108e-01 + 21 2.7454045646002828e-01 2.3702010013833177e-01 -4.3872831501817722e-01 + 22 -1.5462653096694895e-01 1.6426358109309796e-02 2.4545871232911581e-01 + 23 -1.6487778785880713e-01 -1.6162636412695047e-01 2.0032606387423368e-01 + 24 1.6665548817064876e-01 1.0184912063236258e+00 -4.5868189178100496e-03 + 25 9.5803452863626570e-02 -3.6014737758988397e-01 8.8669658849959698e-02 + 26 -2.5666608144198688e-01 -6.2023259791911278e-01 -5.9584415731505178e-02 + 27 -5.8719851295758851e-01 8.8958963685605519e-01 -5.8809833244399445e-01 + 28 4.3733312341989006e-01 -5.0358296781125444e-01 3.5881031592387530e-01 + 29 2.2341867275925079e-01 -4.2588540611742631e-01 2.5444124758312681e-01 +run_vdwl: 0 +run_coul: 0 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_forces: ! |2 + 1 -4.9416817512867772e-01 6.9132051029703850e-02 2.2792064131167381e-01 + 2 1.9660742361202765e-01 -2.7683464562350141e-01 -1.1648273172789893e-01 + 3 -3.1817888397655536e-02 -8.3177125596615407e-03 2.0143346803180754e-02 + 4 1.6135377083312791e-01 1.8615530314431788e-02 -7.2800289973365254e-02 + 5 1.4214216789460665e-01 6.8039654886114159e-02 -4.6938009063112060e-02 + 6 4.4643064775342367e-01 4.2893505076831739e-01 -6.8775741743265861e-01 + 7 -2.6518427143059592e-01 -4.2146565969330974e-01 3.8803571987575664e-01 + 8 2.2755127418194528e-02 -6.6244111341856327e-01 3.9507477142358688e-01 + 9 6.2628418722023640e-02 3.3997742016023041e-01 -1.1045993521066751e-02 + 10 -7.4235803547032617e-02 1.2547813301106978e-01 -2.4340676994152301e-02 + 11 -1.0999589290511490e-01 1.7400899022219579e-01 -5.4305967639893100e-02 + 12 4.9188838997932660e-01 -4.7920999533252595e-01 1.0335757604839625e-01 + 13 -1.5676903750934484e-01 1.3683867198176530e-01 -2.5546974252072707e-03 + 14 -1.7824234455718763e-01 1.4834823301136249e-01 -1.0253769467197959e-02 + 15 -1.4863974813164657e-01 1.0007625522926060e-01 -3.4183752770552182e-02 + 16 -4.9738250421898633e-01 5.3394436910964327e-01 5.1450377999736929e-01 + 17 3.0388696425163220e-01 -4.4468807844456010e-01 -7.6073416443984831e-01 + 18 7.9666865236720719e-01 1.6364425505208584e+00 -1.4284227528504352e+00 + 19 -2.7815547522757161e-01 -8.1074285404841884e-01 8.0492927378732204e-01 + 20 -4.2645428445362293e-01 -7.6107435172402105e-01 7.4532895028012247e-01 + 21 2.7663066392490315e-01 1.8585830147489818e-01 -4.1028671092043062e-01 + 22 -1.5264342399799477e-01 4.1845204862800724e-02 2.3292791231181800e-01 + 23 -1.6598780624718837e-01 -1.4216125377787692e-01 1.8665118852067922e-01 + 24 1.7395938705451067e-01 9.9287243622129162e-01 -2.8130582480541087e-03 + 25 8.5371877617921851e-02 -3.4926154571277934e-01 8.3162407279371645e-02 + 26 -2.5438600210343160e-01 -6.0532971001937541e-01 -6.1043920583977639e-02 + 27 -5.9057691296948023e-01 8.8625213081514720e-01 -5.6159426164937487e-01 + 28 4.3869841496745360e-01 -4.9934397596427516e-01 3.4410895587468837e-01 + 29 2.2561766442917175e-01 -4.2579408730022317e-01 2.3941365119325805e-01 +... diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p.yaml new file mode 100644 index 0000000000..92d1f32564 --- /dev/null +++ b/unittest/force-styles/tests/kspace-pppm_tip4p.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:30 202 +epsilon: 2e-13 +prerequisites: ! | + atom full + pair tip4p/long + kspace pppm/tip4p +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! | + pair_modify compute no + kspace_style pppm/tip4p 1.0e-6 + kspace_modify gewald 0.3 +input_file: in.fourmol +pair_style: tip4p/long 5 2 5 1 0.15 10.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 -5.0659134677314954e-01 6.3236387648241049e-02 2.0345252420205118e-01 + 2 2.1133683960973745e-01 -2.6863101617815471e-01 -1.0257536104562640e-01 + 3 -3.2007450377182521e-02 -8.5824787767274768e-03 1.9056083072171708e-02 + 4 1.6015900323129503e-01 2.0046662556320961e-02 -6.9115714581014079e-02 + 5 1.4373116828850599e-01 6.8642461915548458e-02 -4.1989955714487777e-02 + 6 4.5048678956625748e-01 4.3413340867398648e-01 -6.5941453799117833e-01 + 7 -2.6428461189109337e-01 -4.1576174966615725e-01 3.6714823423577370e-01 + 8 1.1921051999659532e-02 -6.6503918133869055e-01 3.6457469662832587e-01 + 9 7.1395916732501286e-02 3.4478312678448186e-01 8.6964815962829040e-03 + 10 -7.2960414851980515e-02 1.2459882570790733e-01 -2.0557716969857687e-02 + 11 -1.0864385068999977e-01 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1.0183892035491851e+00 -3.9698469622959955e-03 + 25 9.7603553846683441e-02 -3.6007435676382482e-01 8.8424329228928719e-02 + 26 -2.5590716685041681e-01 -6.1961187252360139e-01 -5.9668619679632121e-02 + 27 -5.8419070747836588e-01 8.8702468383613242e-01 -5.8766083085628029e-01 + 28 4.3685554856863890e-01 -5.0281523811716922e-01 3.5851691907775890e-01 + 29 2.2141953278896287e-01 -4.2425048718040281e-01 2.5409707750424182e-01 +run_vdwl: 0 +run_coul: 0 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_forces: ! |2 + 1 -4.9219502771896501e-01 6.7825997224847945e-02 2.2598593166601669e-01 + 2 1.9686628676608359e-01 -2.7647992818485440e-01 -1.1682378805001441e-01 + 3 -3.1740476737278839e-02 -8.3322063559251886e-03 2.0091489406047627e-02 + 4 1.6104327372087407e-01 1.8740359343432603e-02 -7.2842923742213808e-02 + 5 1.4169065562126218e-01 6.8087179469616468e-02 -4.6611712468708329e-02 + 6 4.4582081641640081e-01 4.2765975618869406e-01 -6.9065804140923281e-01 + 7 -2.6491830003856898e-01 -4.1932903961888013e-01 3.8920400508111164e-01 + 8 2.1750663630862879e-02 -6.6107455002064497e-01 3.9548880092737321e-01 + 9 6.3138767419148076e-02 3.3960523387770963e-01 -9.4174074595916365e-03 + 10 -7.4182059400476397e-02 1.2527324719157631e-01 -2.4725407105719986e-02 + 11 -1.1001056908727042e-01 1.7379666841671579e-01 -5.4471136162800235e-02 + 12 4.9120166434758927e-01 -4.7880127390382993e-01 1.0426194608298796e-01 + 13 -1.5654516872337484e-01 1.3676941444076834e-01 -2.7143405414484542e-03 + 14 -1.7835613370095138e-01 1.4823639812367995e-01 -1.0191553664168348e-02 + 15 -1.4835095818811750e-01 1.0002635324433976e-01 -3.4651819219856168e-02 + 16 -4.9694734554213971e-01 5.3366133353882772e-01 5.1699845182335014e-01 + 17 3.0356874594834365e-01 -4.4479707602841817e-01 -7.6330195947789004e-01 + 18 7.9580551193667981e-01 1.6330892845776124e+00 -1.4280843933893035e+00 + 19 -2.7758996834428540e-01 -8.0979184496537215e-01 8.0581380576548423e-01 + 20 -4.2643861717347870e-01 -7.5953834998145642e-01 7.4633957491615588e-01 + 21 2.7395343006383405e-01 1.8475152808644335e-01 -4.1038545618012684e-01 + 22 -1.5079203752403914e-01 4.2476685034005000e-02 2.3252787926638796e-01 + 23 -1.6542016451010194e-01 -1.4166824269928646e-01 1.8686936039598995e-01 + 24 1.7089946501654973e-01 9.9278766934932650e-01 -2.2010464152487264e-03 + 25 8.7121200182391528e-02 -3.4920803755081598e-01 8.2914509369063472e-02 + 26 -2.5363382914047833e-01 -6.0471629213094835e-01 -6.1123446978768432e-02 + 27 -5.8762776661022798e-01 8.8370142352479475e-01 -5.6114171007003544e-01 + 28 4.3825401851051293e-01 -4.9857983011401458e-01 3.4381309450929098e-01 + 29 2.2363392285922160e-01 -4.2417186007794400e-01 2.3903729312586630e-01 +... diff --git a/unittest/force-styles/tests/manybody-pair-airebo.yaml b/unittest/force-styles/tests/manybody-pair-airebo.yaml index bf86ee82d0..57c71a6325 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 16:13:46 202 -epsilon: 5e-6 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 +epsilon: 5e-06 prerequisites: ! | pair airebo pre_commands: ! | @@ -31,18 +31,6 @@ init_forces: ! |2 10 2.7135056702712605e-02 3.5419388439985759e-02 3.6881290892835900e-02 11 5.2786515239602615e-02 4.5232747763254749e-01 2.0143778501318141e-01 12 -1.3587311593963690e-02 5.2747472177613443e-03 7.8730106343171277e-02 - 25 -1.4236876677876844e-02 -8.7145855177811534e-03 1.4530082980973478e-02 - 26 -6.9353447717636378e-03 -5.4658022818302411e-03 1.0919180432182594e-02 - 27 2.8680768312074813e-02 -4.2389957664550303e-02 -4.4718283685937998e-02 - 28 1.5505654369865249e-03 2.0311951864006410e-03 -1.3111838688803234e-02 - 29 2.3095293880332123e-02 1.4302833135070145e-02 -5.3918365556458230e-02 - 30 -1.8081699216798707e-02 -1.9212566259036515e-03 3.1153446323732618e-02 - 31 1.4356001380203071e-02 -2.6069899525343415e-04 -4.3953834348586657e-02 - 32 1.7903711503520440e-02 1.7912670869351718e-02 -3.0587054548599956e-02 - 33 1.3917567086515524e-03 2.6393313057161052e-02 -5.2132293141950378e-02 - 34 -3.1771367322591573e-02 1.4793725813198566e-02 4.0350312463455995e-02 - 35 -4.3104368125507213e-02 -3.3015130699775644e-02 6.5548374282321131e-02 - 36 -9.8548912590153710e-03 2.3913427800464713e-02 2.6810099505576258e-02 13 -1.2507751483945622e-02 -1.6077922930149865e-02 -4.0766638666415417e-02 14 -1.8541175418693236e-02 2.8024212503724114e-02 -5.4408810588732683e-02 15 1.4778056088016463e-02 -3.4284884444071559e-02 -2.6926360961490533e-02 @@ -55,6 +43,18 @@ init_forces: ! |2 22 -1.9759228194633697e-03 2.1833972167343554e-03 -1.9189541028449969e-02 23 -6.0033660801034859e-03 4.6415206482854797e-03 -1.2173650358869588e-02 24 1.8289297203356290e-02 3.2292794912946468e-02 -3.1779548830552028e-02 + 25 -1.4236876677876844e-02 -8.7145855177811534e-03 1.4530082980973478e-02 + 26 -6.9353447717636378e-03 -5.4658022818302411e-03 1.0919180432182594e-02 + 27 2.8680768312074813e-02 -4.2389957664550303e-02 -4.4718283685937998e-02 + 28 1.5505654369865249e-03 2.0311951864006410e-03 -1.3111838688803234e-02 + 29 2.3095293880332123e-02 1.4302833135070145e-02 -5.3918365556458230e-02 + 30 -1.8081699216798707e-02 -1.9212566259036515e-03 3.1153446323732618e-02 + 31 1.4356001380203071e-02 -2.6069899525343415e-04 -4.3953834348586657e-02 + 32 1.7903711503520440e-02 1.7912670869351718e-02 -3.0587054548599956e-02 + 33 1.3917567086515524e-03 2.6393313057161052e-02 -5.2132293141950378e-02 + 34 -3.1771367322591573e-02 1.4793725813198566e-02 4.0350312463455995e-02 + 35 -4.3104368125507213e-02 -3.3015130699775644e-02 6.5548374282321131e-02 + 36 -9.8548912590153710e-03 2.3913427800464713e-02 2.6810099505576258e-02 37 -5.3749623436340540e-03 2.9367809115355761e-03 1.1488795653112617e-04 38 3.0850541467722834e-03 -4.0744480202252169e-03 -1.6187312210134541e-02 39 -2.0711633525865154e-02 9.9351890468012821e-03 6.1417342933701461e-03 @@ -84,18 +84,6 @@ run_forces: ! |2 10 -1.9672634807891523e-01 1.8083728118630801e-01 4.5651093638569429e-01 11 8.4872388548445898e-01 1.9358940575890571e+00 1.7628952060030210e+00 12 1.5987186106095264e-01 -9.8208391350393887e-02 1.2853301921141560e-02 - 25 -6.4229350400654264e-02 6.5121223305082257e-02 1.0056877607918861e-01 - 26 -1.7220602843542449e-01 -1.1015144383642610e-01 3.6631722097947343e-02 - 27 2.1703726611672525e-02 -3.5813737565299292e-02 -3.8490244907288140e-02 - 28 -7.9119032244579168e-02 1.3730457326547163e-01 -1.8741773388952015e-01 - 29 1.0488978251101254e-01 -1.1909435018113117e-01 3.7305458437005917e-02 - 30 1.5288232489842238e-01 -1.7372783419202745e-01 5.5596050035545151e-02 - 31 2.7049702020580869e-02 8.7269359923485251e-02 -8.0188955708864224e-02 - 32 -1.5669855197695848e-01 2.6784824182432453e-02 -1.4149188090162742e-02 - 33 1.4491176754189819e-01 5.7431352138432642e-03 -3.3994471687721864e-02 - 34 1.4553829964664816e-01 1.6556081633947264e-01 1.3970048432616899e-01 - 35 -1.0616681119412462e-01 4.6690438466217482e-02 7.4629391229118824e-02 - 36 -7.4068565095854799e-02 -8.2089870709701862e-02 -1.3462256268225453e-01 13 8.2379101312774386e-02 -3.7742159339381581e-01 7.7965598133185904e-02 14 -1.5216836068437717e-01 2.2238518425134669e-02 -6.8256075141941222e-02 15 1.3519830621083784e-01 1.8694222750179545e-01 -4.5760020752184015e-02 @@ -108,6 +96,18 @@ run_forces: ! |2 22 -1.5856475763177083e-03 1.5748026932167003e-01 7.4938732730195579e-02 23 3.9340145378663122e-02 -1.4061855355790968e-02 -9.4604853769769570e-02 24 -4.0312184075427006e-02 1.5211975019366620e-02 2.0132865843451725e-02 + 25 -6.4229350400654264e-02 6.5121223305082257e-02 1.0056877607918861e-01 + 26 -1.7220602843542449e-01 -1.1015144383642610e-01 3.6631722097947343e-02 + 27 2.1703726611672525e-02 -3.5813737565299292e-02 -3.8490244907288140e-02 + 28 -7.9119032244579168e-02 1.3730457326547163e-01 -1.8741773388952015e-01 + 29 1.0488978251101254e-01 -1.1909435018113117e-01 3.7305458437005917e-02 + 30 1.5288232489842238e-01 -1.7372783419202745e-01 5.5596050035545151e-02 + 31 2.7049702020580869e-02 8.7269359923485251e-02 -8.0188955708864224e-02 + 32 -1.5669855197695848e-01 2.6784824182432453e-02 -1.4149188090162742e-02 + 33 1.4491176754189819e-01 5.7431352138432642e-03 -3.3994471687721864e-02 + 34 1.4553829964664816e-01 1.6556081633947264e-01 1.3970048432616899e-01 + 35 -1.0616681119412462e-01 4.6690438466217482e-02 7.4629391229118824e-02 + 36 -7.4068565095854799e-02 -8.2089870709701862e-02 -1.3462256268225453e-01 37 -5.7540799130195752e-01 5.0058614364608629e-02 1.7327763650198574e-01 38 1.3880800864979662e-01 -1.1430713799896731e-02 -9.5273453741880343e-02 39 1.3583699403986030e-01 7.1359222213997292e-02 3.6415542956628806e-02 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml index d88a222305..30fe7fde4e 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 16:28:51 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 epsilon: 1e-07 prerequisites: ! | pair airebo @@ -31,9 +31,6 @@ init_forces: ! |2 10 -1.2918644768262050e-01 -2.1668533156799785e-02 -1.3804629901508914e-01 11 3.2262037268716748e-01 1.1759176707599115e+00 5.8980717273254846e-01 12 1.4376037289299093e-02 6.2603438310488174e-02 8.4228698980900824e-02 - 27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02 - 21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02 - 24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02 13 -3.5716712652627103e-02 1.3735681410832867e-02 1.4393711826134470e-02 14 -2.7941716820501609e-02 3.1552257494521507e-02 -4.2877340897456456e-02 15 1.5196317529582337e-02 -2.4839376668334828e-02 -5.3559475071731644e-02 @@ -42,11 +39,13 @@ init_forces: ! |2 18 -1.1905338802559173e-04 6.3435717951509374e-03 3.8589803704210474e-02 19 -3.6317481447328021e-02 1.5667256621317516e-01 5.7218527576755107e-02 20 4.5103361944769826e-02 -5.6143964618761297e-02 1.1055811359300005e-01 + 21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02 22 2.1264619496304038e-02 -5.8783062697015775e-02 5.6556265461199795e-03 23 4.1238140118919062e-02 -9.3062149465309579e-03 -5.7265617948053335e-02 - 44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03 + 24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02 25 -9.4094738859907934e-02 7.9609978294326034e-04 -7.8044314532108583e-02 26 4.4149651971254422e-02 1.1780662578757373e-02 5.7158432441624774e-02 + 27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02 28 3.4569663809708134e-02 -2.0908322434320625e-01 -2.7708578780154147e-02 29 5.2910800566559682e-04 6.4293440655586787e-02 -9.5734647942841478e-02 30 -2.5656282692781196e-02 8.9866518259576811e-02 7.6113053684404353e-02 @@ -56,13 +55,14 @@ init_forces: ! |2 34 -1.5684631199890900e-02 1.5044628958073569e-03 1.4853366946912826e-02 35 3.1768878922333800e-02 -3.8885849858596389e-02 5.5946517738598732e-02 36 -1.8964161137310365e-02 2.3983785394224535e-02 3.0086185086425243e-02 - 39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02 37 -1.3157059382780328e-01 1.5168014676918418e-01 4.1142179440578630e-04 38 -1.5988753846897796e-03 -2.5960455382179282e-02 2.0267750800645690e-02 + 39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02 40 1.6488495970003630e-01 -2.1535919097797926e-01 -3.0400741445342494e-02 41 -2.3107048489258319e-02 9.3912679031607021e-02 7.4598236747208668e-03 42 5.2864856296723328e-02 4.7976966093041584e-02 -5.4878418640677884e-02 43 -3.4984194842396499e-01 2.7616124926611707e-01 3.3585356232387786e-02 + 44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03 45 1.8178724152826475e-01 -1.8028798863029671e-01 -3.3398498292016243e-02 46 7.6023397517703095e-02 -2.2544487533539470e-01 4.2072193193403246e-02 47 -7.6877574240748030e-04 5.5783708545097566e-02 -2.0995954025529923e-02 @@ -84,9 +84,6 @@ run_forces: ! |2 10 1.6412187218573659e-01 4.5430627507431653e-01 -7.0297693657988702e-01 11 -4.9902630586834862e-02 6.7017696686888217e-01 8.2705477529688232e-01 12 5.2147711171131816e-02 -1.6146646227932876e-01 1.8929213157343128e-01 - 27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02 - 21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02 - 24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02 13 6.4751997045543686e-02 -3.5563305441624971e-01 1.2820269624458880e-01 14 -1.5333471357819128e-01 1.5914151143699928e-02 -6.5037280503974712e-02 15 1.2286738982966094e-01 1.9265004204325895e-01 -4.9637041122573833e-02 @@ -95,11 +92,13 @@ run_forces: ! |2 18 9.6466429473633097e-02 -9.9301800509148969e-02 1.5137717899747341e-01 19 -7.7003389183944088e-02 -2.3023763423969890e-02 4.8266701905256490e-02 20 -1.7916905871455191e-01 1.9867797610853855e-01 4.8402207345646708e-02 + 21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02 22 3.4304140788237750e-02 1.3519423218540497e-01 6.6300981648753990e-02 23 6.2839752037413682e-02 -2.6370577409609117e-02 -1.1545103162740503e-01 - 44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03 + 24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02 25 -1.2036034340714141e-01 5.2468101598679873e-02 4.3362109026140239e-02 26 -1.3709346740420025e-01 -9.5632079961340877e-02 5.9007750969542250e-02 + 27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02 28 -6.4018377994091560e-02 6.0553928500104437e-02 -1.8776358251620712e-01 29 9.6890302093696382e-02 -1.2338057085228121e-01 6.7295979231108971e-03 30 1.5163669686192729e-01 -1.4218642480904720e-01 7.9473882014891972e-02 @@ -109,13 +108,14 @@ run_forces: ! |2 34 2.2444726480772675e-01 1.4487810359056891e-01 7.1462055528190113e-02 35 -8.5673030495807490e-02 6.1015455839103921e-02 1.2177185351699812e-01 36 -8.9050814377041709e-02 -9.1447680120703895e-02 -1.4873052627530475e-01 - 39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02 37 -6.2333640474717122e-01 5.1087346671760403e-02 1.7873483824820902e-01 38 1.1822724805114426e-01 1.3806051076594161e-03 -7.8201063267624660e-02 + 39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02 40 2.9670421707793115e-01 -1.4891122500091292e-01 -2.2577727039126999e-01 41 -1.1163722101360789e-01 -1.6291547452462640e-02 1.1570402265470292e-01 42 -2.8439534417055767e-02 4.1199861152822509e-02 -2.5621427173460498e-02 43 -3.1571378405888584e-01 3.7002322228513365e-02 -1.2890733821154285e-01 + 44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03 45 2.7239277705401937e-01 7.6632675253599444e-03 -9.6378796865211891e-03 46 -7.4845763922132422e-02 2.0438477364830343e-02 1.4619059575391516e-01 47 1.9442828039042842e-01 7.3643646110724048e-02 -1.5176869728387757e-01 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml index 9afe790d4a..e5d4a97ec1 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 16:26:25 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 epsilon: 1e-07 prerequisites: ! | pair airebo/morse @@ -31,18 +31,6 @@ init_forces: ! |2 10 1.6474826872584381e-02 5.1697228896774222e-02 -4.6429635472860976e-02 11 2.7359825402660776e-01 1.1591131630022211e+00 5.7604317521182036e-01 12 -1.6966183404425326e-02 2.0005776678633208e-02 7.4285303443834383e-02 - 25 -1.0348914179117446e-02 -1.5363032067927010e-02 3.8497206556342453e-03 - 26 3.6217728899200518e-03 -5.9579941688302062e-03 1.8307533288494764e-02 - 27 3.9412960252465476e-02 -5.4780576877686678e-02 -5.3261154604627423e-02 - 28 2.0208534504483162e-03 2.1660794039467311e-03 -1.0074165724085796e-02 - 29 3.1523279098070039e-02 1.3231992100660369e-02 -4.1037220112554042e-02 - 30 -1.7935081092400468e-02 -2.2567940364334811e-03 3.0924622213973543e-02 - 31 2.4301072874938292e-02 -2.0260797985721227e-02 -2.9066138023701869e-02 - 32 2.1291997787850396e-02 2.0049030065209292e-02 -2.8173565609265250e-02 - 33 3.8103121956027056e-03 2.0953495479834640e-02 -5.0688470245415417e-02 - 34 -3.5368448227485742e-02 4.0323812525656016e-04 1.2036955050128079e-02 - 35 2.1975636221484500e-03 -3.4548771183920565e-02 6.1836819899349076e-02 - 36 -1.0160663159000431e-02 2.3509241970262711e-02 2.8066559971084468e-02 13 -2.0459845454245021e-02 -4.1468146718981668e-03 -1.9151815940882014e-02 14 -2.3418059180109290e-02 3.0544955460059132e-02 -4.9090761147108801e-02 15 1.1656783637493524e-02 -2.8358346908418989e-02 -4.0123034264605187e-02 @@ -55,6 +43,18 @@ init_forces: ! |2 22 -6.2315350167798204e-03 1.1745903233472599e-02 2.8902034055890333e-03 23 -9.7471817248659821e-03 8.6921151015094036e-03 -1.1241037752092215e-02 24 1.8650178962035604e-02 3.2818240007903177e-02 -3.1102047239755275e-02 + 25 -1.0348914179117446e-02 -1.5363032067927010e-02 3.8497206556342453e-03 + 26 3.6217728899200518e-03 -5.9579941688302062e-03 1.8307533288494764e-02 + 27 3.9412960252465476e-02 -5.4780576877686678e-02 -5.3261154604627423e-02 + 28 2.0208534504483162e-03 2.1660794039467311e-03 -1.0074165724085796e-02 + 29 3.1523279098070039e-02 1.3231992100660369e-02 -4.1037220112554042e-02 + 30 -1.7935081092400468e-02 -2.2567940364334811e-03 3.0924622213973543e-02 + 31 2.4301072874938292e-02 -2.0260797985721227e-02 -2.9066138023701869e-02 + 32 2.1291997787850396e-02 2.0049030065209292e-02 -2.8173565609265250e-02 + 33 3.8103121956027056e-03 2.0953495479834640e-02 -5.0688470245415417e-02 + 34 -3.5368448227485742e-02 4.0323812525656016e-04 1.2036955050128079e-02 + 35 2.1975636221484500e-03 -3.4548771183920565e-02 6.1836819899349076e-02 + 36 -1.0160663159000431e-02 2.3509241970262711e-02 2.8066559971084468e-02 37 -8.7435994030670393e-03 3.1191405936012743e-04 1.7887396320730308e-03 38 2.5273964519169851e-03 -1.1504733773486877e-02 -1.3157241144539459e-02 39 -4.0646716094586713e-02 6.4275738930320136e-03 -5.4473387074653688e-03 @@ -84,18 +84,6 @@ run_forces: ! |2 10 5.3646218762077855e-02 4.9904730056839725e-01 -2.3006541661968963e-01 11 -4.4688380209968831e-01 -1.0148824359301210e+00 -3.2575486748268678e-01 12 5.9125769005741756e-02 -1.6455074843131096e-01 1.4182565053188184e-01 - 25 -5.8830023005069586e-02 5.5493152701298960e-02 8.9356007987085137e-02 - 26 -1.6126938215990105e-01 -1.0589550989698598e-01 4.4457820280718992e-02 - 27 3.2050225113605772e-02 -4.6858682187267103e-02 -4.6030115729389323e-02 - 28 -7.5947731462843282e-02 1.3782694351300281e-01 -1.7799302352415669e-01 - 29 1.0756252212717538e-01 -1.2493903809259364e-01 3.7463632651968878e-02 - 30 1.5346237725582387e-01 -1.7193789085169181e-01 5.7093382017703226e-02 - 31 3.7100886471736753e-02 6.6328162647684819e-02 -6.8241776528602388e-02 - 32 -1.5386863547969926e-01 3.1563293915620398e-02 -1.1714437764915764e-02 - 33 1.4713421544405372e-01 2.1760039530633707e-04 -3.2616373504918299e-02 - 34 1.9064328958682114e-01 1.4591501668099530e-01 9.8409456596864342e-02 - 35 -9.9846542261889978e-02 5.2704676893072323e-02 9.6991422347650041e-02 - 36 -7.6502955446541621e-02 -8.5095668829058016e-02 -1.3897135591211321e-01 13 7.4818684100851671e-02 -3.6120445920708949e-01 9.3359386334273653e-02 14 -1.5618766168829912e-01 2.0408313847255815e-02 -6.3657252717194857e-02 15 1.3274432075484421e-01 1.8890222305075144e-01 -5.3774497785697782e-02 @@ -108,6 +96,18 @@ run_forces: ! |2 22 -9.4230270862067055e-03 1.7342238753231365e-01 9.0815029821744414e-02 23 3.4558368487069897e-02 -1.2078171184596179e-02 -9.1321557338724546e-02 24 -4.7349089756643828e-02 7.0930724599967106e-03 9.2840611032212628e-03 + 25 -5.8830023005069586e-02 5.5493152701298960e-02 8.9356007987085137e-02 + 26 -1.6126938215990105e-01 -1.0589550989698598e-01 4.4457820280718992e-02 + 27 3.2050225113605772e-02 -4.6858682187267103e-02 -4.6030115729389323e-02 + 28 -7.5947731462843282e-02 1.3782694351300281e-01 -1.7799302352415669e-01 + 29 1.0756252212717538e-01 -1.2493903809259364e-01 3.7463632651968878e-02 + 30 1.5346237725582387e-01 -1.7193789085169181e-01 5.7093382017703226e-02 + 31 3.7100886471736753e-02 6.6328162647684819e-02 -6.8241776528602388e-02 + 32 -1.5386863547969926e-01 3.1563293915620398e-02 -1.1714437764915764e-02 + 33 1.4713421544405372e-01 2.1760039530633707e-04 -3.2616373504918299e-02 + 34 1.9064328958682114e-01 1.4591501668099530e-01 9.8409456596864342e-02 + 35 -9.9846542261889978e-02 5.2704676893072323e-02 9.6991422347650041e-02 + 36 -7.6502955446541621e-02 -8.5095668829058016e-02 -1.3897135591211321e-01 37 -5.9216580817461095e-01 1.2321315564060400e-02 1.7075406198563545e-01 38 1.3228377510993414e-01 -1.4179759288390884e-02 -9.3273292141222208e-02 39 1.4106998279682412e-01 7.9136335255856782e-02 3.3231256275553296e-02 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml index 9b266a5564..50325ee197 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 16:29:04 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:23 202 epsilon: 1e-07 prerequisites: ! | pair airebo/morse @@ -31,9 +31,6 @@ init_forces: ! |2 10 -1.2918644768262050e-01 -2.1668533156799785e-02 -1.3804629901508914e-01 11 3.2262037268716748e-01 1.1759176707599115e+00 5.8980717273254846e-01 12 1.4376037289299093e-02 6.2603438310488174e-02 8.4228698980900824e-02 - 27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02 - 21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02 - 24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02 13 -3.5716712652627103e-02 1.3735681410832867e-02 1.4393711826134470e-02 14 -2.7941716820501609e-02 3.1552257494521507e-02 -4.2877340897456456e-02 15 1.5196317529582337e-02 -2.4839376668334828e-02 -5.3559475071731644e-02 @@ -42,11 +39,13 @@ init_forces: ! |2 18 -1.1905338802559173e-04 6.3435717951509374e-03 3.8589803704210474e-02 19 -3.6317481447328021e-02 1.5667256621317516e-01 5.7218527576755107e-02 20 4.5103361944769826e-02 -5.6143964618761297e-02 1.1055811359300005e-01 + 21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02 22 2.1264619496304038e-02 -5.8783062697015775e-02 5.6556265461199795e-03 23 4.1238140118919062e-02 -9.3062149465309579e-03 -5.7265617948053335e-02 - 44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03 + 24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02 25 -9.4094738859907934e-02 7.9609978294326034e-04 -7.8044314532108583e-02 26 4.4149651971254422e-02 1.1780662578757373e-02 5.7158432441624774e-02 + 27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02 28 3.4569663809708134e-02 -2.0908322434320625e-01 -2.7708578780154147e-02 29 5.2910800566559682e-04 6.4293440655586787e-02 -9.5734647942841478e-02 30 -2.5656282692781196e-02 8.9866518259576811e-02 7.6113053684404353e-02 @@ -56,13 +55,14 @@ init_forces: ! |2 34 -1.5684631199890900e-02 1.5044628958073569e-03 1.4853366946912826e-02 35 3.1768878922333800e-02 -3.8885849858596389e-02 5.5946517738598732e-02 36 -1.8964161137310365e-02 2.3983785394224535e-02 3.0086185086425243e-02 - 39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02 37 -1.3157059382780328e-01 1.5168014676918418e-01 4.1142179440578630e-04 38 -1.5988753846897796e-03 -2.5960455382179282e-02 2.0267750800645690e-02 + 39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02 40 1.6488495970003630e-01 -2.1535919097797926e-01 -3.0400741445342494e-02 41 -2.3107048489258319e-02 9.3912679031607021e-02 7.4598236747208668e-03 42 5.2864856296723328e-02 4.7976966093041584e-02 -5.4878418640677884e-02 43 -3.4984194842396499e-01 2.7616124926611707e-01 3.3585356232387786e-02 + 44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03 45 1.8178724152826475e-01 -1.8028798863029671e-01 -3.3398498292016243e-02 46 7.6023397517703095e-02 -2.2544487533539470e-01 4.2072193193403246e-02 47 -7.6877574240748030e-04 5.5783708545097566e-02 -2.0995954025529923e-02 @@ -84,9 +84,6 @@ run_forces: ! |2 10 1.6412187218573659e-01 4.5430627507431653e-01 -7.0297693657988702e-01 11 -4.9902630586834862e-02 6.7017696686888217e-01 8.2705477529688232e-01 12 5.2147711171131816e-02 -1.6146646227932876e-01 1.8929213157343128e-01 - 27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02 - 21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02 - 24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02 13 6.4751997045543686e-02 -3.5563305441624971e-01 1.2820269624458880e-01 14 -1.5333471357819128e-01 1.5914151143699928e-02 -6.5037280503974712e-02 15 1.2286738982966094e-01 1.9265004204325895e-01 -4.9637041122573833e-02 @@ -95,11 +92,13 @@ run_forces: ! |2 18 9.6466429473633097e-02 -9.9301800509148969e-02 1.5137717899747341e-01 19 -7.7003389183944088e-02 -2.3023763423969890e-02 4.8266701905256490e-02 20 -1.7916905871455191e-01 1.9867797610853855e-01 4.8402207345646708e-02 + 21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02 22 3.4304140788237750e-02 1.3519423218540497e-01 6.6300981648753990e-02 23 6.2839752037413682e-02 -2.6370577409609117e-02 -1.1545103162740503e-01 - 44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03 + 24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02 25 -1.2036034340714141e-01 5.2468101598679873e-02 4.3362109026140239e-02 26 -1.3709346740420025e-01 -9.5632079961340877e-02 5.9007750969542250e-02 + 27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02 28 -6.4018377994091560e-02 6.0553928500104437e-02 -1.8776358251620712e-01 29 9.6890302093696382e-02 -1.2338057085228121e-01 6.7295979231108971e-03 30 1.5163669686192729e-01 -1.4218642480904720e-01 7.9473882014891972e-02 @@ -109,13 +108,14 @@ run_forces: ! |2 34 2.2444726480772675e-01 1.4487810359056891e-01 7.1462055528190113e-02 35 -8.5673030495807490e-02 6.1015455839103921e-02 1.2177185351699812e-01 36 -8.9050814377041709e-02 -9.1447680120703895e-02 -1.4873052627530475e-01 - 39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02 37 -6.2333640474717122e-01 5.1087346671760403e-02 1.7873483824820902e-01 38 1.1822724805114426e-01 1.3806051076594161e-03 -7.8201063267624660e-02 + 39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02 40 2.9670421707793115e-01 -1.4891122500091292e-01 -2.2577727039126999e-01 41 -1.1163722101360789e-01 -1.6291547452462640e-02 1.1570402265470292e-01 42 -2.8439534417055767e-02 4.1199861152822509e-02 -2.5621427173460498e-02 43 -3.1571378405888584e-01 3.7002322228513365e-02 -1.2890733821154285e-01 + 44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03 45 2.7239277705401937e-01 7.6632675253599444e-03 -9.6378796865211891e-03 46 -7.4845763922132422e-02 2.0438477364830343e-02 1.4619059575391516e-01 47 1.9442828039042842e-01 7.3643646110724048e-02 -1.5176869728387757e-01 diff --git a/unittest/force-styles/tests/manybody-pair-bop.yaml b/unittest/force-styles/tests/manybody-pair-bop.yaml index a2d67718da..14ed8865a0 100644 --- a/unittest/force-styles/tests/manybody-pair-bop.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 20:55:13 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:23 202 epsilon: 1e-12 prerequisites: ! | pair bop @@ -21,137 +21,137 @@ init_coul: -368.231322836704 init_stress: ! |2- 2.9664812306213270e+02 3.0033452819550314e+02 3.0554910490323380e+02 -1.4022398127673540e+01 6.2687826572337514e+01 7.2310160412711042e+00 init_forces: ! |2 + 1 1.4195759595451263e+00 1.7481274335943620e+00 -1.6315447028005174e+00 2 -5.8267302347683101e+00 -1.0985738664512801e+00 -1.1207325480685282e+00 + 3 9.1289719044486706e-01 3.3335157010128356e+00 -8.5963837679782584e-01 4 1.6389231939707416e+00 1.3039054265757934e+00 -4.9484541697996569e+00 5 -9.2839172578555040e-01 -5.8117814364858527e+00 6.1937509525762235e-01 + 6 -5.3225918200326572e-01 4.9386042922997362e+00 1.9118378310624808e+00 + 7 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21:24:18 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:24 202 epsilon: 1e-12 prerequisites: ! | pair bop @@ -21,137 +21,137 @@ init_coul: -360.686843310281 init_stress: ! |2- 9.8370636261617548e+01 1.0009271927427929e+02 9.8087673650799545e+01 -4.9666892788617059e+00 3.2480551415561195e+01 2.9884184142795789e-01 init_forces: ! |2 + 1 1.1595965681352090e-01 1.3976800635927192e-01 -1.3224245455988184e-01 2 -1.8263567394371500e+00 -1.4180608690010226e+00 -1.1411979976674089e+00 + 3 8.2873058770991515e-01 9.3748007320394444e-01 -7.7535951065591868e-01 4 5.0719016091806335e-01 -1.8057237340563612e-01 -1.0962975623380717e+00 5 -6.7895029755583602e-01 -1.1580184070865132e+00 1.0818217940471213e-01 + 6 -3.4842674703718884e-01 3.9043095404011803e+00 1.5983721408115077e+00 + 7 -1.3847541000785899e+00 -1.6046313040626370e+00 2.5262726038150296e+00 + 8 6.1798335543716698e-01 1.1820243894248470e+00 -1.7194019919057053e+00 9 -1.8693470551310727e+00 -1.2573015652812067e+00 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25 2.0909936419783498e-01 -2.2212812320858885e-01 1.2631598119352292e+00 - 20 -2.5961589908050140e+00 2.6426591433127462e+00 2.2346853176560528e+00 - 28 -9.1571123990994119e-01 2.8831752088653273e-01 4.0653791576256069e+00 + 63 3.5357973549417805e+00 -1.2721885918023130e+00 -1.5842416063937024e+00 + 64 3.0311416397213189e+00 3.1186981920332699e+00 3.0736206205182972e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-comb.yaml b/unittest/force-styles/tests/manybody-pair-comb.yaml index bb8383cd6e..58de3040c3 100644 --- a/unittest/force-styles/tests/manybody-pair-comb.yaml +++ b/unittest/force-styles/tests/manybody-pair-comb.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Tue May 26 19:30:51 202 -epsilon: 1.0e-12 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:24 202 +epsilon: 1e-12 prerequisites: ! | pair comb pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-comb3.yaml b/unittest/force-styles/tests/manybody-pair-comb3.yaml index 3b70a0513c..1d44d5e289 100644 --- a/unittest/force-styles/tests/manybody-pair-comb3.yaml +++ b/unittest/force-styles/tests/manybody-pair-comb3.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Tue May 26 19:34:40 202 -epsilon: 1.0e-13 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:24 202 +epsilon: 1e-13 prerequisites: ! | pair comb3 pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-gw.yaml b/unittest/force-styles/tests/manybody-pair-gw.yaml index c53361cc6b..b9e284293e 100644 --- a/unittest/force-styles/tests/manybody-pair-gw.yaml +++ b/unittest/force-styles/tests/manybody-pair-gw.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 06:34:15 202 -epsilon: 5.0e-13 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:24 202 +epsilon: 5e-13 prerequisites: ! | pair gw pre_commands: ! | @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! 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6.8515617040603516e+00 4.6134701878154249e+00 + 47 9.2951105126052402e-01 -2.3285119436249052e-01 8.1211032721280727e+00 + 48 -6.3517302165875611e+00 -8.9281821597203841e+00 7.6789292438054932e+00 + 49 -3.1045084518164119e+00 6.0501696170918624e+00 -2.9302437903579310e+00 + 50 3.9793029598124665e+00 -4.4234122307884913e+00 -3.3195274578967915e-01 + 51 -1.1667645949283481e+01 -1.6310649792712169e+00 -2.7745454685923630e+00 + 52 -2.7581999498237559e+00 5.1216578668919355e-01 -2.8684044621165616e-01 + 53 3.1268481898543841e+00 -8.0987030580600150e-01 1.0609352284577195e+01 + 54 2.5854723369710229e+00 3.9471787562895742e+00 -9.9596454349695946e+00 + 55 1.0845722416543193e+01 9.3369881118806963e-01 -1.3860210407080367e+00 + 56 5.1626329831011502e+00 5.6647221205380056e+00 3.0358245934402035e+00 + 57 -1.8152871061206437e+00 1.4359220958131830e+01 1.0017442246365476e+00 + 58 -1.1291990057020765e+01 -1.3980521358257956e+00 4.2848454040438746e+00 + 59 5.9828321440987393e+00 5.2968314253914688e+00 -6.6890721950533667e+00 + 60 -3.7907706823025058e+00 6.9367208647219538e+00 -2.7380275039942350e+00 + 61 -4.7142151813942741e+00 -1.3612088795758742e+01 -3.0602653978386143e+00 62 2.8612390947195339e+00 -8.2941404606465108e-01 9.1772014051982698e-01 + 63 -3.0969240922921752e+00 -2.9625040944105328e+00 -6.6298511920082674e+00 + 64 3.6903799481384696e+00 3.5226284234465064e+00 -6.9391139634832770e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-lcbop.yaml b/unittest/force-styles/tests/manybody-pair-lcbop.yaml index 4d8903c2be..c666afd3ae 100644 --- a/unittest/force-styles/tests/manybody-pair-lcbop.yaml +++ b/unittest/force-styles/tests/manybody-pair-lcbop.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 06:37:35 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:24 202 epsilon: 7.5e-12 prerequisites: ! | pair lcbop @@ -19,7 +19,9 @@ init_coul: 0 init_stress: ! |- -1.2435703568682847e+02 -1.2857102333786813e+02 -1.3890567540223492e+02 2.5932262530693418e+01 -2.6427929407841010e+01 -3.0892916656406346e+01 init_forces: ! |2 + 1 6.8558721949695336e+00 -5.6474396751536737e+00 -7.3553929901585988e+00 2 -4.6556209438067381e-01 -3.5099813053416973e-02 -3.2166410668441087e-01 + 3 3.6408074598378123e-02 -9.4669915320099080e-02 9.5684844337036834e-02 4 6.0416667096250753e+00 -7.0504063809341906e+00 -7.4555498385945018e+00 5 -1.7630326898093024e-01 -1.4453291550360667e-01 -9.1014974137603011e-02 6 5.9475271646390653e-02 3.5426810177275109e-01 7.7987788954305790e-02 @@ -34,41 +36,38 @@ init_forces: ! |2 15 8.5577687796488355e+00 -9.6476386149379945e+00 1.1708000381131621e+01 16 1.3163914409064734e+00 -1.1168902080758076e+00 -1.7919978408248742e+01 17 -1.0810481355508186e+01 -9.1581134758167995e+00 8.4200132776642196e+00 - 27 -1.2335019174324789e-01 3.0769919870086088e-01 -8.3552139853850849e-02 - 33 -8.4321487683800669e+00 9.9257192929474627e+00 -1.1632903880149222e+01 - 44 -8.9771310336205410e+00 7.9108805763277656e+00 -1.0245475869232337e+01 - 3 3.6408074598378123e-02 -9.4669915320099080e-02 9.5684844337036834e-02 18 1.0326064139212729e-01 1.5056077583955585e-01 4.4340469237931712e-01 19 8.6072410286789580e-02 9.4236578153873332e-02 2.0155142088538511e-01 + 20 1.4502217946863617e+01 -4.7706076794805954e+00 -2.7739305326156565e+00 21 2.8973363119232554e-01 3.3202805878660036e-02 -4.9654359948004095e-01 22 7.6530347880357068e+00 -7.7288100739165211e+00 9.6197818954589209e+00 23 -4.3432956397358440e-02 1.5929221275465336e-01 5.4004925735576621e-03 24 -5.1622396501263434e+00 -5.9855904886451077e+00 -6.0618869454926463e+00 + 25 6.0551716461082171e-02 -7.0718524425884347e-02 1.5392863380132524e-01 26 -1.0631876013284113e-01 -6.6063963439346715e-02 1.2591466872249188e-01 - 49 8.7266526531430593e+00 9.8335585638810237e+00 1.1506551051669387e+01 - 1 6.8558721949695336e+00 -5.6474396751536737e+00 -7.3553929901585988e+00 + 27 -1.2335019174324789e-01 3.0769919870086088e-01 -8.3552139853850849e-02 + 28 7.8006127130589249e+00 -5.5454662448416530e+00 -1.2881323495821963e+01 29 -3.2359808390777962e-02 -3.0299175862072358e-01 3.0270509308440363e-01 30 -2.3597521547158104e-01 1.2740106636135567e-01 -9.9493580487445499e-02 31 -2.4273886812508519e-01 1.0660270717918778e-01 -1.1930459479507495e-01 32 -5.0759837471723535e-01 3.4654485626817666e-02 1.7648504309685953e-02 - 60 9.3440101686324990e+00 9.7302438645837235e+00 1.0374147759719595e+01 - 25 6.0551716461082171e-02 -7.0718524425884347e-02 1.5392863380132524e-01 + 33 -8.4321487683800669e+00 9.9257192929474627e+00 -1.1632903880149222e+01 + 34 -4.9378273087815366e-02 -2.5105121875388964e-02 7.5411166788337758e-02 35 1.6508960363618516e-01 -9.4241542230865658e-02 3.1132857213051224e-01 36 8.3342882208953764e-02 -3.3458806623478970e-01 3.9848809622275314e-02 37 -2.3517925197379491e-01 3.0663663986287193e-01 -3.6883969759235580e-01 38 6.8697460913525021e-02 -5.4392952243697557e-02 -5.5694034516542146e-03 39 -6.0559155584957178e+00 7.2930567219735183e+00 6.9474107450271854e+00 40 -9.1878319345214354e+00 1.0777218820801650e+01 8.8334545622627161e+00 - 34 -4.9378273087815366e-02 -2.5105121875388964e-02 7.5411166788337758e-02 41 1.7999698253680857e-03 -3.7584742195514607e-03 -1.1519094183544777e-01 42 2.1863836225059536e+00 3.0176683835933886e+00 2.9028604016698689e+00 43 -4.6284751810837959e+00 6.9508273431719019e+00 -5.9488556147282798e+00 + 44 -8.9771310336205410e+00 7.9108805763277656e+00 -1.0245475869232337e+01 45 5.7418942795212935e+00 -6.5545823731071753e+00 6.7094613004347492e+00 46 8.7666963342867721e+00 7.1761165295116989e+00 -1.1169411280295618e+01 47 -7.9040938478436773e-01 -8.6896466553453966e-01 -9.8620608596721338e-01 48 1.8059324995115608e-01 1.6276430299380318e-01 -8.8361108492223672e-02 - 59 -1.1209283719093733e+01 -1.0622067871104244e+01 8.6668072852121938e+00 - 20 1.4502217946863617e+01 -4.7706076794805954e+00 -2.7739305326156565e+00 + 49 8.7266526531430593e+00 9.8335585638810237e+00 1.1506551051669387e+01 50 1.7410685695627226e-01 3.5651112629114623e-01 -9.1924314596656287e-02 51 9.5670283197850150e+00 -1.0536698880712994e+01 -8.4267941645894027e+00 52 -7.7816991631256700e+00 7.5941681987201282e+00 -9.4381889592903345e+00 @@ -76,9 +75,10 @@ init_forces: ! |2 54 -6.7312830404695960e+00 5.8111576361562127e+00 7.4005665582810236e+00 55 -9.8708821110909639e+00 1.0594465977019395e+01 8.8486247286326307e+00 56 -3.7254100860928190e-04 8.6110730264757532e-02 -3.1420577571992964e-01 - 58 3.0904617597486433e-01 -1.3420139069743239e-01 2.7502256294234566e-02 - 28 7.8006127130589249e+00 -5.5454662448416530e+00 -1.2881323495821963e+01 57 1.1026492895159451e-01 -1.1035814591104355e-01 -6.2062678619598653e-02 + 58 3.0904617597486433e-01 -1.3420139069743239e-01 2.7502256294234566e-02 + 59 -1.1209283719093733e+01 -1.0622067871104244e+01 8.6668072852121938e+00 + 60 9.3440101686324990e+00 9.7302438645837235e+00 1.0374147759719595e+01 61 3.1252075430895879e-02 2.9416915697183738e-01 -1.0792004038866698e-01 62 1.6765145761367202e+00 -2.0782148288797191e+00 1.8091954116807478e+00 63 -9.5306462336143234e+00 7.7221239702292852e+00 1.1380605030752243e+01 @@ -88,7 +88,9 @@ run_coul: 0 run_stress: ! |- -1.2438239212694427e+02 -1.3519475156374412e+02 -1.4416839838037882e+02 3.3111116157538284e+01 -2.6229917528593294e+01 -3.8335936139116058e+01 run_forces: ! |2 + 1 1.0237370064906509e+01 -8.5336224828002631e+00 -1.1005218856144294e+01 2 -3.4784773723724066e-01 5.8021175531924180e-02 -1.9282844439452179e-01 + 3 -1.2739741644225200e-02 -1.0069277150486099e-01 1.4752434854502247e-01 4 8.9627371436596874e+00 -1.0128310565833802e+01 -1.0940462565413972e+01 5 -2.0495275652233569e-01 -1.4749158812894328e-01 -6.5325760179552911e-02 6 -4.5894166333942159e-02 2.3341167638039803e-01 -1.7638128462845883e-02 @@ -103,41 +105,38 @@ run_forces: ! |2 15 6.7612410424413243e+00 -7.5839731195193565e+00 9.1469746868932056e+00 16 2.9587600556486966e+00 9.9277045064699432e-01 -1.5999232898916299e+01 17 -1.0723826453215171e+01 -9.2719019245618650e+00 8.3496828025577159e+00 - 27 -2.4595859093574450e+00 2.9901332424372256e+00 -2.5492929569917444e+00 - 33 -6.6928977325240897e+00 7.7975849681726119e+00 -9.0638538305403689e+00 - 44 -9.0041159730939704e+00 7.8790553352461217e+00 -1.0384351288244947e+01 - 3 -1.2739741644225200e-02 -1.0069277150486099e-01 1.4752434854502247e-01 18 9.3226069498408137e-01 -8.5891817203702514e-01 -4.4177882049807660e-01 19 2.9350610994824984e+00 2.8025568834250123e+00 4.1084216863962597e+00 + 20 1.7044482718522822e+01 1.3061328109505732e-01 2.2303119946056467e+00 21 -5.8338801389812611e-01 1.0218169449745131e+00 3.4039795100407311e-01 22 5.5682394642391131e+00 -5.6407873706161720e+00 7.0304723086905145e+00 23 -2.9158940469675949e+00 -2.5710316825770296e+00 -3.8993309002241676e+00 24 -8.3416424357855892e+00 -1.0437082353494505e+01 -1.0712843351776540e+01 + 25 5.9190017383165615e-02 -6.2394668680111620e-02 7.2193542569697025e-02 26 -1.1632526714683127e-01 -2.9900942060980998e-02 1.1781801474278579e-01 - 49 6.1403083607061060e+00 7.0503020750142227e+00 8.2284087910300201e+00 - 1 1.0237370064906509e+01 -8.5336224828002631e+00 -1.1005218856144294e+01 + 27 -2.4595859093574450e+00 2.9901332424372256e+00 -2.5492929569917444e+00 + 28 6.9884993998993874e+00 -4.7550899162472877e+00 -1.1346594258061893e+01 29 2.3459873508897053e+00 -3.0123923174984149e+00 2.7236011429675608e+00 30 -1.8177730860772737e-01 8.2698219955128938e-02 -1.0093098691601560e-01 31 -2.2907382032950391e-01 7.8009241730791948e-02 -8.5782916261625153e-02 32 -4.9748760801256670e-01 4.9348367008571759e-02 5.2208739766674839e-03 - 60 6.3600795921193285e+00 6.7001231408260473e+00 7.1488900250145910e+00 - 25 5.9190017383165615e-02 -6.2394668680111620e-02 7.2193542569697025e-02 + 33 -6.6928977325240897e+00 7.7975849681726119e+00 -9.0638538305403689e+00 + 34 -5.6126119110567502e-02 -2.3113798972523747e-02 9.6664432970543723e-02 35 1.6693042892704785e-01 -9.5335461529506227e-02 3.3271260840975686e-01 36 8.6324944943528950e-02 -2.9856462667383954e-01 7.0121037648987836e-03 37 -2.3493637505619930e-01 2.7400121369297037e-01 -3.8948245198785114e-01 38 8.5835563840937878e-02 -9.8310161891456693e-03 2.9209035129394073e-02 39 -8.9651124141083933e+00 1.0381179554241854e+01 1.0410019902631097e+01 40 -7.7553940777805153e+00 9.3591953874588718e+00 7.6082905873697158e+00 - 34 -5.6126119110567502e-02 -2.3113798972523747e-02 9.6664432970543723e-02 41 5.4030428901812401e-02 5.0017457732297564e-02 -7.2601472186096014e-02 42 6.3012567393122483e+00 7.7954799812737479e+00 6.9439384760578111e+00 43 -8.0723303025037154e+00 1.0836742317896071e+01 -1.0201157607982962e+01 + 44 -9.0041159730939704e+00 7.8790553352461217e+00 -1.0384351288244947e+01 45 9.0116677705043458e+00 -1.0570676815817370e+01 1.0796597612607936e+01 46 2.5179275242639330e+00 2.4676411569379381e-01 -1.3501552848499399e+01 47 -6.8187197393971888e-01 -7.4578247139241105e-01 -7.9681785353501167e-01 48 1.6493317319493506e-01 1.8520807878677822e-01 -1.1598082269473209e-01 - 59 -9.0142198894423622e+00 -8.4170808356547280e+00 6.9481669269588773e+00 - 20 1.7044482718522822e+01 1.3061328109505732e-01 2.2303119946056467e+00 + 49 6.1403083607061060e+00 7.0503020750142227e+00 8.2284087910300201e+00 50 1.9941227344946760e-01 2.9769660530871350e-01 -1.0668103763425291e-01 51 8.0998852414652802e+00 -9.0613886920506062e+00 -7.2416058335264752e+00 52 -5.6677625995918017e+00 5.5405263265397915e+00 -6.8252324294864213e+00 @@ -145,9 +144,10 @@ run_forces: ! |2 54 -1.0120499052084817e+01 8.6633616529210720e+00 1.1075973812429934e+01 55 -9.2160002516166131e+00 1.0093306328330192e+01 8.4605447762907513e+00 56 -1.1756295869275851e-02 3.3043586728988078e-02 -3.0689515156768227e-01 - 58 3.0192838322560334e-01 -1.2796525005797335e-01 2.6886528172325804e-03 - 28 6.9884993998993874e+00 -4.7550899162472877e+00 -1.1346594258061893e+01 57 9.9679963699159629e-02 -1.5477869684997456e-01 -7.2737184302784821e-02 + 58 3.0192838322560334e-01 -1.2796525005797335e-01 2.6886528172325804e-03 + 59 -9.0142198894423622e+00 -8.4170808356547280e+00 6.9481669269588773e+00 + 60 6.3600795921193285e+00 6.7001231408260473e+00 7.1488900250145910e+00 61 7.8252823486902240e-02 2.9866501889263264e-01 -7.9878624563153089e-02 62 1.5686564027329066e+00 -1.9446009984305463e+00 1.6036033572355219e+00 63 -8.6247683835418361e+00 6.7625232752998583e+00 1.0003168078373522e+01 diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml index f565eec3ca..a45d7a8f49 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 15 Jun 2020 -date_generated: Tue Jun 23 06:48:10 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:24 202 epsilon: 5e-13 prerequisites: ! | pair mliap @@ -10,7 +10,8 @@ pre_commands: ! | variable newton_pair index on post_commands: ! "" input_file: in.manybody -pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor +pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor + sna Ta06A.mliap.descriptor pair_coeff: ! | 1*8 1*8 zbl 73 73 * * mliap Ta Ta Ta Ta Ta Ta Ta Ta @@ -19,139 +20,139 @@ natoms: 64 init_vdwl: -473.569864629026 init_coul: 0 init_stress: ! |2- - 3.9989504688551557e+02 4.0778136516737010e+02 4.3596322435184823e+02 -2.5242497284339528e+01 1.2811620806363672e+02 2.8644673361821371e+00 + 3.9989504688551500e+02 4.0778136516736993e+02 4.3596322435184845e+02 -2.5242497284339720e+01 1.2811620806363655e+02 2.8644673361821793e+00 init_forces: ! |2 - 2 -7.6696525239232614e+00 -3.7674335682223381e-01 -5.7958054718422796e+00 - 4 -4.7103509354198474e+00 9.2783458784125976e+00 4.3108702582741394e+00 - 5 -2.0331946400488965e+00 -2.9593716047756224e+00 -1.6136351145373165e+00 - 9 5.2043326273130175e-01 -2.9340446386400014e+00 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+lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:25 202 epsilon: 5e-13 prerequisites: ! | pair mliap @@ -12,7 +12,8 @@ pre_commands: ! | variable zblz2 index 15 post_commands: ! "" input_file: in.manybody -pair_style: hybrid/overlay zbl 4.0 4.2 mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor +pair_style: hybrid/overlay zbl 4.0 4.2 mliap model linear InP_JCPA2020.mliap.model + descriptor sna InP_JCPA2020.mliap.descriptor pair_coeff: ! | 1*4 1*4 zbl ${zblz1} ${zblz1} 1*4 5*8 zbl ${zblz1} ${zblz2} @@ -23,139 +24,139 @@ natoms: 64 init_vdwl: -185.3871232982 init_coul: 0 init_stress: ! |2- - 2.1627572764873958e+02 2.1843973818802479e+02 2.2323704161405172e+02 -5.3476822166124478e+00 2.9965125280145408e+01 1.1801773510997722e+00 + 2.1627572764873941e+02 2.1843973818802459e+02 2.2323704161405180e+02 -5.3476822166125260e+00 2.9965125280144921e+01 1.1801773510998568e+00 init_forces: ! |2 - 2 -2.3497957616596601e+00 -7.0361817598817122e-01 -1.5634923191374748e+00 - 4 -2.0337936615474375e+00 2.9491894607511475e+00 9.8066478014365421e-01 - 5 -1.9807302026626257e+00 -4.1921845197040186e-01 -3.9514999290883601e-01 - 6 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b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 15 Jun 2020 -date_generated: Mon Jun 29 13:21:51 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:25 202 epsilon: 1e-12 prerequisites: ! | pair nb3b/harmonic @@ -21,139 +21,139 @@ natoms: 64 init_vdwl: 2654.82155652424 init_coul: 0 init_stress: ! |- - -5.1017158429026708e+01 -1.3611903256981552e+01 6.4629061686009067e+01 -8.7135857294937580e+01 -1.1070515375917185e+02 7.5452837495497562e+01 + -5.1017158429026651e+01 -1.3611903256981696e+01 6.4629061686009067e+01 -8.7135857294938191e+01 -1.1070515375917164e+02 7.5452837495497633e+01 init_forces: ! |2 - 1 -1.0877972789090633e+01 2.7818609977822115e+00 5.3286346737471402e-01 - 2 2.3844946347198643e+00 3.8120293270515857e+00 -1.7852915817427341e+01 - 3 -5.5060972496921963e+01 -1.4649767245154461e+01 -8.0050176965474009e+01 - 4 1.7259636030947703e+01 9.3366797180178764e+00 1.5880959275683665e+01 + 1 -1.0877972789090633e+01 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--- a/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml +++ b/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Thu May 28 20:26:24 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:25 202 epsilon: 1e-12 prerequisites: ! | pair polymorphic @@ -25,61 +25,61 @@ init_forces: ! |2 3 -1.6045330981700412e-02 -6.7535865814758687e+00 1.4247262360590556e+00 4 2.1732620398553579e+00 8.9577905222859258e+00 8.4192920490925029e+00 5 4.1837921590018352e+00 1.1866420133320579e+01 2.1153051759137846e+01 + 6 7.8616535471324733e-01 1.5954258588644912e+00 5.1167669165787177e-01 + 7 4.2563687880916135e+00 4.0506626097092981e+00 4.3748195077329406e+00 + 8 -2.4317481980233051e+00 -2.2822568229610609e+00 3.4571517294012284e+00 9 -2.2384113017649545e+00 4.4536752704903400e+00 1.5096218238548453e+00 10 -2.9177426731426925e-01 -1.7303903390080693e+00 -1.3038967110556552e+00 11 -3.4983141002625708e+00 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-3.0228065714741517e+00 -1.9614689041002695e+00 -9.8795271024452358e-01 61 -1.0808324746228049e+00 -9.8892831798155223e-02 -4.0399214029008695e-01 62 6.7102847473646960e+00 -7.3289558365414296e+00 -2.1817303825752870e+00 63 -5.6961477142673687e+00 -7.4946638072487755e+00 3.0071800556862467e+00 diff --git a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml index 3cd409e95c..2025068084 100644 --- a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml +++ b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Thu May 28 20:29:01 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:25 202 epsilon: 1e-11 prerequisites: ! | pair polymorphic @@ -25,61 +25,61 @@ init_forces: ! |2 3 9.8530602450832117e-01 -5.2416805937742517e+00 2.3321799148388038e+00 4 -9.9225324315448091e+00 1.5221288458098677e+01 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8.6752486866952305e-01 6.2371405899840404e-01 54 -3.3730515088927611e+00 -8.2571374860614952e+00 4.5905709087303457e+00 55 2.9111712152328195e-01 -6.0568036958349580e-01 -1.2650082903307274e+00 56 1.3734924894688838e+00 -4.7988036888201933e+00 -1.0498689187601902e+00 + 57 -4.1483289858517808e-01 -1.6475409302825694e-01 8.8751421011581177e-02 58 5.2202454854535030e-01 -2.0969163457055551e-01 1.0326238710272539e+00 + 59 1.8342901227573127e-01 3.1930603555127135e-01 -8.5429628645135613e-01 + 60 -1.6047921602890547e-01 4.3809780266159670e-01 -4.9231335386324615e-01 61 -7.4031928141422254e-01 -2.4982528971416698e-01 -2.7078923661290932e-01 62 4.7240540893840048e+00 -6.5824371146058915e+00 -4.5927562090591252e+00 63 -4.2130786356549734e+00 -6.8532850187004968e+00 3.8433571293767557e+00 diff --git a/unittest/force-styles/tests/manybody-pair-rebo.yaml b/unittest/force-styles/tests/manybody-pair-rebo.yaml index 896d4c9669..6cc14a8259 100644 --- a/unittest/force-styles/tests/manybody-pair-rebo.yaml +++ b/unittest/force-styles/tests/manybody-pair-rebo.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 16:29:21 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:25 202 epsilon: 1e-07 prerequisites: ! | pair rebo @@ -31,9 +31,6 @@ init_forces: ! |2 10 -1.4036212729933867e-01 4.9553606683401752e-02 -2.1963701282202114e-01 11 3.2484928214165820e-01 1.1715484924862587e+00 5.9205862013599853e-01 12 4.5455440111838996e-03 7.0650496984066086e-02 9.7280898658545945e-02 - 27 5.5286552293670688e-02 -6.1630718420004310e-02 -6.4277008234728178e-02 - 21 -4.7676041551031507e-02 -1.4184636978150536e-01 -2.8031242280102477e-02 - 24 7.1293499799228721e-03 4.1506393546603043e-02 -6.0982020307679297e-02 13 1.4285882963341517e-01 -5.2384998310674569e-01 3.9059586453922496e-01 14 -2.6409215624427620e-02 4.0885007985568989e-02 -4.4527602205848518e-02 15 9.4148020666386945e-03 -2.1650842400402603e-02 -6.0700470522046301e-02 @@ -42,11 +39,13 @@ init_forces: ! |2 18 -2.9140299812124015e-03 4.1224695127785871e-03 4.0285077968213873e-02 19 -1.0956826435917441e-01 9.8882094001784826e-02 5.1415130337933178e-02 20 4.2734074327792415e-02 -5.5424208208681991e-02 1.1052940421399760e-01 + 21 -4.7676041551031507e-02 -1.4184636978150536e-01 -2.8031242280102477e-02 22 -1.0219053657335460e-01 4.7431777837340239e-01 -3.1183876381211661e-01 23 4.5058119107672233e-02 -1.1595478876420868e-02 -5.2231218382529837e-02 - 44 -5.9648884273971747e-03 -1.3897851072986189e-02 -1.0276711311569930e-02 + 24 7.1293499799228721e-03 4.1506393546603043e-02 -6.0982020307679297e-02 25 -2.0136865848674812e-01 -4.7696365943292690e-01 2.4014128617877950e-01 26 4.6252559235559265e-02 1.2642361045365202e-02 5.3750496277286341e-02 + 27 5.5286552293670688e-02 -6.1630718420004310e-02 -6.4277008234728178e-02 28 -6.5526188863108709e-02 -1.0387188938520331e-01 2.2724432063331967e-02 29 5.2910469917024153e-04 6.4293429254679846e-02 -9.5734654968105404e-02 30 -2.5656270371135326e-02 8.9866516167501964e-02 7.6113059467498245e-02 @@ -56,13 +55,14 @@ init_forces: ! |2 34 2.0032908192871635e-01 4.5813298053841539e-01 -4.2116917796723119e-01 35 3.2384272237732450e-02 -4.7898005988897652e-02 5.8652806051106940e-02 36 -2.4762906521939687e-02 2.2322971056000673e-02 3.7646653163387167e-02 - 39 -1.9729509365073616e-02 -6.3932335561141695e-02 -3.2518573086913416e-02 37 -1.3157059618544575e-01 1.5168013170222649e-01 4.1142188933296353e-04 38 -1.5988852221844319e-03 -2.5960445676513955e-02 2.0267750002825768e-02 + 39 -1.9729509365073616e-02 -6.3932335561141695e-02 -3.2518573086913416e-02 40 1.8210944814579538e-01 -1.3682022454448478e-01 -1.5749873768297096e-01 41 -2.3107060620930875e-02 9.3912672524065405e-02 7.4598235310812111e-03 42 5.2864866169949176e-02 4.7976956598500820e-02 -5.4878417596658124e-02 43 -3.9860425909811842e-01 1.2112577926727722e-01 3.4047365974571434e-02 + 44 -5.9648884273971747e-03 -1.3897851072986189e-02 -1.0276711311569930e-02 45 1.7935918713998519e-01 -1.7837444575824185e-01 -3.2987232446594350e-02 46 1.0998928173472683e-01 -1.5086188432942196e-01 1.6829691363685131e-01 47 -7.6878894879590064e-04 5.5783704671116340e-02 -2.0995953677601979e-02 @@ -84,9 +84,6 @@ run_forces: ! |2 10 1.4592100832953753e-01 5.0467945019617289e-01 -7.4626980273333943e-01 11 -5.1925532167434674e-02 6.6189711468983248e-01 8.1768796712217684e-01 12 5.1995519711525773e-02 -1.5927701231286884e-01 1.9862297055802863e-01 - 27 5.0374698419944214e-02 -5.5882415283804526e-02 -6.1449715991752973e-02 - 21 1.6055010729342936e-01 -8.1367480026234451e-02 4.7738041806187972e-03 - 24 -1.0140395868207885e-01 -1.0454584382977056e-02 -4.3414162729483508e-02 13 1.1052397822448223e-01 -4.8902847823072948e-01 2.2436653549186952e-01 14 -1.2659521957922421e-01 1.2816580952653644e-02 -3.9238318659560040e-02 15 1.0828096163587569e-01 1.5750742059927378e-01 -4.9031658140836099e-02 @@ -95,11 +92,13 @@ run_forces: ! |2 18 9.3662574156401057e-02 -9.7235276408278087e-02 1.4807349757758884e-01 19 -1.3885588032919249e-01 -5.8043962338309218e-02 2.8993245656022994e-02 20 -1.7941687952715857e-01 1.9675979738168892e-01 4.8524391854859461e-02 + 21 1.6055010729342936e-01 -8.1367480026234451e-02 4.7738041806187972e-03 22 2.9757987689549029e-02 2.6821741595825943e-01 5.0099879446351969e-03 23 8.0001033580391123e-02 9.3334873087038556e-03 -1.0495490808234802e-01 - 44 -3.9497049925369954e-03 -1.1835391368516579e-02 -9.1934856815404364e-03 + 24 -1.0140395868207885e-01 -1.0454584382977056e-02 -4.3414162729483508e-02 25 -1.0758122712185991e-01 -7.4031425832087994e-02 7.9729207343358754e-02 26 -1.1995670080895027e-01 -1.3389321888390909e-01 5.7892521051779777e-02 + 27 5.0374698419944214e-02 -5.5882415283804526e-02 -6.1449715991752973e-02 28 -1.4765203681698147e-01 1.0766945779400883e-01 -1.2725063867138145e-01 29 9.8604349817134632e-02 -1.1569372528116473e-01 1.0229831981692472e-02 30 1.4286353986949066e-01 -1.3879111821390899e-01 7.8927078553209795e-02 @@ -109,13 +108,14 @@ run_forces: ! |2 34 2.8579134215307045e-01 2.6727531865785603e-01 -5.8543384904504128e-02 35 -6.1822738170098798e-02 5.8781336914225123e-02 9.2908986409371730e-02 36 -9.5270981048167308e-02 -5.4657394491328407e-02 -1.4784901819268981e-01 - 39 1.5246274787180031e-01 6.3970465119924325e-02 2.2789344570593340e-02 37 -6.2050313799109447e-01 6.2522082639067444e-02 1.7931449902055974e-01 38 1.1783097105703605e-01 1.6630970573315029e-03 -7.7576019986230649e-02 + 39 1.5246274787180031e-01 6.3970465119924325e-02 2.2789344570593340e-02 40 3.0652623048947314e-01 -1.0727327421957705e-01 -3.0878707410990303e-01 41 -1.0805211258372868e-01 -1.2213265101714554e-02 1.1407035371979291e-01 42 -3.0772480548032222e-02 4.6330303739023915e-02 -2.8690841675368839e-02 43 -3.4159822655899680e-01 -6.1488889554779033e-02 -1.2996240931199338e-01 + 44 -3.9497049925369954e-03 -1.1835391368516579e-02 -9.1934856815404364e-03 45 2.5974287224213982e-01 -5.1237846099988077e-03 -9.2705797475414742e-03 46 -5.2983750718683130e-02 6.0115740314057198e-02 2.2945318498880257e-01 47 1.9907355212167138e-01 7.7186684778662140e-02 -1.4956254800833946e-01 diff --git a/unittest/force-styles/tests/manybody-pair-snap.yaml b/unittest/force-styles/tests/manybody-pair-snap.yaml index a1c3461466..2dc2b6a568 100644 --- a/unittest/force-styles/tests/manybody-pair-snap.yaml +++ b/unittest/force-styles/tests/manybody-pair-snap.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 15 Jun 2020 -date_generated: Tue Jun 23 06:48:10 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:26 202 epsilon: 5e-13 prerequisites: ! | pair snap @@ -19,139 +19,139 @@ natoms: 64 init_vdwl: -473.569864629026 init_coul: 0 init_stress: ! |2- - 3.9989504688551557e+02 4.0778136516737010e+02 4.3596322435184823e+02 -2.5242497284339528e+01 1.2811620806363672e+02 2.8644673361821371e+00 + 3.9989504688551500e+02 4.0778136516736993e+02 4.3596322435184845e+02 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a/unittest/force-styles/tests/manybody-pair-snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-snap_chem.yaml index f9bf56e8b3..8e8c2c8f86 100644 --- a/unittest/force-styles/tests/manybody-pair-snap_chem.yaml +++ b/unittest/force-styles/tests/manybody-pair-snap_chem.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 15 Jun 2020 -date_generated: Tue Jun 23 06:28:49 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:26 202 epsilon: 5e-13 prerequisites: ! | pair snap @@ -21,139 +21,139 @@ natoms: 64 init_vdwl: -185.3871232982 init_coul: 0 init_stress: ! |2- - 2.1627572764873958e+02 2.1843973818802479e+02 2.2323704161405172e+02 -5.3476822166124478e+00 2.9965125280145408e+01 1.1801773510997722e+00 + 2.1627572764873941e+02 2.1843973818802459e+02 2.2323704161405180e+02 -5.3476822166125260e+00 2.9965125280144921e+01 1.1801773510998568e+00 init_forces: ! |2 - 2 -2.3497957616596601e+00 -7.0361817598817122e-01 -1.5634923191374748e+00 - 4 -2.0337936615474375e+00 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b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Tue May 26 18:05:58 202 -epsilon: 2.0e-08 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:26 202 +epsilon: 2e-08 prerequisites: ! | pair sw pre_commands: ! | @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |2- 9.2215589743259159e+02 9.2929136989037136e+02 9.3631381668759911e+02 -5.3594035381468430e+00 4.2951811491157862e+01 3.2493816047643775e-01 init_forces: ! |2 + 1 -2.2842357687112180e-01 4.5711301027610736e+00 1.0663499172221975e+00 2 -3.2460200489793500e+00 -5.2454244934730698e-01 -8.8554577908093124e-02 + 3 1.8982766778217899e+00 1.4247248986395151e+00 3.3417857760650416e-01 4 -3.7550229530879480e+00 3.9276906070864501e+00 -2.7341852448360364e+00 5 -4.9428952375813591e+00 -1.5230856400759230e-01 -5.1101382630543268e-01 + 6 -2.4756292474045267e+00 3.2153632611075387e+00 3.1547575563672856e+00 + 7 -9.1188184724900223e-01 -3.5329926484337690e+00 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a/unittest/force-styles/tests/manybody-pair-sw.yaml b/unittest/force-styles/tests/manybody-pair-sw.yaml index be84136cac..0d18a55a9d 100644 --- a/unittest/force-styles/tests/manybody-pair-sw.yaml +++ b/unittest/force-styles/tests/manybody-pair-sw.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Tue May 26 18:05:51 202 -epsilon: 1.0e-10 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 +epsilon: 1e-10 prerequisites: ! | pair sw pre_commands: ! | @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |2- 1.9118540952213486e+01 2.1487344330656981e+01 2.4127534372405634e+01 -5.5872970545726481e+00 2.8576061542049843e+01 2.3167027692912461e+00 init_forces: ! |2 + 1 -4.9759858191908357e-01 3.0132899418886696e+00 1.4626597969834461e+00 2 -2.2012126959422345e+00 -1.1674395514820977e+00 -2.0409253966352141e+00 + 3 1.1365310213497786e+00 1.3235079669780000e-01 -1.1157161792909034e+00 4 -2.1730863931054798e+00 2.6470999567943232e+00 2.6530736444650627e-01 5 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2.7290957114029144e+00 5.6584378752025701e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-tersoff.yaml b/unittest/force-styles/tests/manybody-pair-tersoff.yaml index c8e5541331..b3f2e22f48 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Tue May 26 18:05:25 202 -epsilon: 5.0e-13 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 +epsilon: 5e-13 prerequisites: ! | pair tersoff pre_commands: ! | @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |- -5.4897530176832697e+02 -5.4663450719170669e+02 -5.6139257517016426e+02 -1.4199304590474418e+01 -1.3994570965097115e+01 5.4389605871425246e+01 init_forces: ! |2 + 1 -8.1912892931149894e+00 7.5887354282236608e-01 -1.2625078865710950e+00 2 2.9602498712671452e+00 -1.0588320544842651e+01 1.1519772530615358e+00 - 5 4.1945116087801502e+00 4.0211675202040693e+00 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-6.8660451794450079e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml index 3d67aee32d..6427c8f9fa 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 10:27:56 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 5e-11 prerequisites: ! | pair tersoff/mod @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |2- 4.5327307609410205e+01 4.8520624491107604e+01 4.9902937603449253e+01 -9.5506101395831298e+00 3.2604807162960689e+01 3.7958926469664576e+00 init_forces: ! |2 + 1 -1.1892795399502762e+00 3.4257359265649283e+00 1.7874368716815203e+00 2 -2.0954555386253175e+00 -1.7654085262330996e+00 -1.8532577270904687e+00 - 5 -2.2339471154402837e+00 -4.0007755923806543e-01 1.2555572333857423e-01 + 3 1.1876001464899757e+00 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b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml index 1d138480cf..f172c97895 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 10:28:17 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 1e-12 prerequisites: ! | pair tersoff/mod/c @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |2- 3.7721371080158519e+01 4.0406255097836009e+01 4.5487367411373484e+01 -4.8266606949369901e+00 4.8727889805432568e+01 1.1408515692636302e+01 init_forces: ! |2 + 1 -1.1121702900549253e+00 3.2962355779814700e+00 1.7214327613339293e+00 2 -2.6231172245796350e+00 -1.1364993928076723e+00 -2.3817153144708119e+00 - 5 -2.1612651325906471e+00 -4.9869587691769302e-01 1.7250163832481702e-01 + 3 1.2454687790439651e+00 -2.0768859787664962e-02 -9.0044014975037079e-01 4 -2.9108777089667255e+00 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100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 12:29:41 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 5e-11 prerequisites: ! | pair tersoff/table @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |- -5.4897522008245971e+02 -5.4663587944021037e+02 -5.6139301217903756e+02 -1.4199635275715510e+01 -1.3994168950171279e+01 5.4390995854173852e+01 init_forces: ! |2 + 1 -8.1912855772716675e+00 7.5886846388025908e-01 -1.2625065086707230e+00 2 2.9602521876147176e+00 -1.0588299237500024e+01 1.1519654700042441e+00 - 5 4.1945114341051344e+00 4.0211672993908660e+00 6.4807177213713789e+00 + 3 1.9949839597681829e-01 3.3201894207855709e+00 -1.2360566140445726e+00 4 7.6414519558297345e-01 4.0213287923736052e-01 9.4797135442425891e+00 - 9 -1.3829119741572150e+01 3.3401097132503921e-01 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b/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 10:29:02 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 5e-11 prerequisites: ! | pair tersoff/zbl @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |- -5.4522412416158102e+02 -5.4620277297655377e+02 -5.5815536323162701e+02 -1.7213270572024335e+01 -7.7594128912815306e+00 5.4428966311706318e+01 init_forces: ! |2 + 1 -7.7223891253517722e+00 1.0669552508817124e+00 -9.3076553380222071e-01 2 3.7509929454128033e+00 -1.1608422146949774e+01 5.9829237011901226e-01 - 5 2.8065933831668208e+00 4.1360726535826693e+00 6.5929843993713302e+00 + 3 2.6417923119560638e-01 2.2717446840373618e+00 -1.9580554374326651e+00 4 1.4187200625138665e+00 5.9303547363431663e-01 1.0375888219204084e+01 - 9 -1.4162689681759806e+01 -6.0833719091296479e-02 6.5862389183669001e-01 - 11 2.3782322441244537e+00 2.8028996002466671e+00 8.3974909855476199e+00 - 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-lammps_version: 5 May 2020 -date_generated: Wed May 27 10:58:14 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 5e-13 prerequisites: ! | pair vashishta @@ -19,7 +19,9 @@ init_coul: 0 init_stress: ! |- -1.6865844788070896e+02 -1.6802557677032220e+02 -1.7078202792877408e+02 1.2410655645813289e+00 -1.2389436818899767e+01 1.3028516323660728e+00 init_forces: ! |2 + 1 4.0652502956324721e-01 -9.1496946301617188e-01 -6.3694160827578861e-01 2 1.4047821022916134e+00 -3.4557466406036697e-01 7.9241501680828397e-01 + 3 1.3708556794578625e-01 8.5411982846933887e-01 -8.9498891697744809e-01 4 1.5843160204105311e-01 -1.1028096475846372e+00 -2.5757543801235155e-01 5 -7.4244711251462892e-01 5.0759473728923621e-01 4.7756151075234277e-01 6 -3.3887593589521825e-01 -5.0889866087169999e-02 4.4291059542940481e-01 @@ -34,41 +36,38 @@ init_forces: ! |2 15 2.1420534370487598e-01 1.8242928398200622e-01 7.5899213470388194e-02 16 -2.8658934277608583e-01 -4.1838870583984722e-01 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1.1759008747976697e-01 + 58 4.5871855155288627e-01 1.7620429363715145e-01 5.8850394497842418e-01 + 59 -2.6492058959645831e-01 1.0177772361376798e+00 -1.1679570774063064e+00 + 60 8.2145040521668156e-02 8.8970915666282513e-01 6.3991924667120936e-01 61 -1.4701074072598794e+00 -7.2902116254680860e-01 -4.0309029925812756e-01 62 -2.6745936396158526e-01 2.8111058048742638e-01 1.6204295193993715e-01 63 3.3265811552668922e-01 -8.0829164437628798e-01 6.1676655388945945e-01 @@ -88,7 +88,9 @@ run_coul: 0 run_stress: ! |- -1.6823266272734222e+02 -1.6769002622828248e+02 -1.7052203092220537e+02 1.6390415183743356e+00 -1.1679532092037334e+01 8.3280653475887612e-01 run_forces: ! |2 + 1 4.8644131471971841e-01 -9.1232608143660543e-01 -6.2310194460362922e-01 2 1.3393977794128566e+00 -2.7348565261442026e-01 8.7655961303357333e-01 + 3 1.5707486941719284e-01 8.1153240527643589e-01 -9.7289836461546320e-01 4 1.9796427463902799e-01 -1.0921013729581110e+00 -2.9042812842603660e-01 5 -6.7902521648735226e-01 5.8080284239232793e-01 4.0066311685188527e-01 6 -2.8452980230104119e-01 -5.0018672753884857e-02 3.5551068635415151e-01 @@ -103,41 +105,38 @@ run_forces: ! |2 15 2.7394322065681798e-01 9.3892857792986395e-02 3.7982358930011673e-02 16 -2.5162804323859178e-01 -3.7771297423259487e-01 -9.8238587852850667e-01 17 4.1877939802730868e-01 8.5731711109771958e-02 9.3859218724784710e-01 - 27 3.1723875018509745e-01 8.0840008953553444e-01 -1.3402639439359032e-01 - 33 -8.1204031193767900e-01 -2.5918584535096545e-02 -5.4822621102922708e-01 - 44 2.7166631736183833e-02 6.3755896938460666e-01 3.1019975268431810e-01 - 3 1.5707486941719284e-01 8.1153240527643589e-01 -9.7289836461546320e-01 18 -7.2471977878478144e-01 -4.0664368465993972e-01 -3.4553372464886356e-01 19 -4.8745937087625535e-02 -6.2356012040857323e-01 2.0727390034813520e-01 + 20 8.1232215990984924e-01 2.8338121278738360e-01 2.3413383735199889e-01 21 -1.9258260457687104e-01 1.5417500787852179e-01 8.4979385157019172e-01 22 9.6739412405966108e-01 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2.7166631736183833e-02 6.3755896938460666e-01 3.1019975268431810e-01 45 -1.0266415763007517e+00 1.6282879655478405e-01 2.4889912862867503e-01 46 1.6312901571568492e-01 -4.4541049259555897e-02 -1.6364537246217073e-01 47 -3.2467268967905150e-01 8.6794088351002507e-01 -1.8425672458764986e-01 48 -2.3621080452325272e-01 -1.1969459110188581e+00 5.3625923507429407e-01 - 59 -3.2367672070843334e-01 9.9079666853049564e-01 -1.1595397017822693e+00 - 20 8.1232215990984924e-01 2.8338121278738360e-01 2.3413383735199889e-01 + 49 -9.0057183341478408e-01 9.1800333277327995e-01 2.2039239023465473e-01 50 -1.3715621346135916e+00 -1.6292126845965993e-01 -1.9130145378467800e-02 51 -4.9091417055006148e-01 -1.7653094190066536e+00 -1.9135516672542885e-01 52 -6.0210124847882640e-01 -2.7443951813942963e-02 -9.4957908163132521e-01 @@ -145,9 +144,10 @@ run_forces: ! |2 54 1.2671424980101897e-01 -4.6285869425318049e-01 -3.0047230827733917e-01 55 -1.7627588718280662e-01 5.2996528719115910e-01 -2.6201418848310271e-01 56 -1.0703755083130259e-01 -5.0757765604513283e-01 2.9114293137467201e-01 - 58 4.7688278738147094e-01 1.9738885358609715e-01 6.4289217276979960e-01 - 28 1.6455690667075529e-01 5.7894053910339294e-01 -1.1167034403931775e+00 57 -1.0905729896799360e-01 3.2808582473665598e-01 1.2346577335199894e-01 + 58 4.7688278738147094e-01 1.9738885358609715e-01 6.4289217276979960e-01 + 59 -3.2367672070843334e-01 9.9079666853049564e-01 -1.1595397017822693e+00 + 60 1.7324286279956747e-02 8.9299818746122483e-01 6.4705074359535664e-01 61 -1.4935302022207437e+00 -7.9239974668545465e-01 -4.4856933855602110e-01 62 -2.1277601252075656e-01 2.1138739770169473e-01 1.6557617222026333e-01 63 3.6167529106202745e-01 -7.6209406783076528e-01 6.3677417578544659e-01 diff --git a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml index eb723cf78b..b04f710dac 100644 --- a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml +++ b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 12:26:05 202 -epsilon: 1.0e-12 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 +epsilon: 1e-12 prerequisites: ! | pair vashishta/table pre_commands: ! | @@ -19,7 +19,9 @@ init_coul: 0 init_stress: ! |- -1.6865842944245654e+02 -1.6802555802886161e+02 -1.7078200929565867e+02 1.2410702337908432e+00 -1.2389422965610184e+01 1.3028679521322537e+00 init_forces: ! |2 + 1 4.0652330058013075e-01 -9.1496811068741879e-01 -6.3694021071271667e-01 2 1.4047810862502077e+00 -3.4557511292381471e-01 7.9241387100252669e-01 + 3 1.3708563627216658e-01 8.5412021999234211e-01 -8.9498899575926238e-01 4 1.5842977016277032e-01 -1.1028070944350965e+00 -2.5757366998458364e-01 5 -7.4244708134640858e-01 5.0759502472968010e-01 4.7756201758480898e-01 6 -3.3887566608892361e-01 -5.0888855862226301e-02 4.4291166673417726e-01 @@ -34,41 +36,38 @@ init_forces: ! |2 15 2.1420418283785914e-01 1.8243030624759585e-01 7.5898630026710157e-02 16 -2.8658638170453432e-01 -4.1838551560221404e-01 -8.4864497225612867e-01 17 4.3922235564766421e-01 1.3242576554920804e-01 9.5220751900354750e-01 - 27 2.4765597883836338e-01 9.0700682072165972e-01 -2.1059580809672063e-01 - 33 -7.3377775982817861e-01 -1.0878846199652992e-01 -5.1965047041670365e-01 - 44 -3.2193309438836692e-02 6.8546285722744960e-01 2.7821922090391582e-01 - 3 1.3708563627216658e-01 8.5412021999234211e-01 -8.9498899575926238e-01 18 -8.4631785951847682e-01 -4.4236621557782119e-01 -3.1161827099886852e-01 19 -8.3055190857545647e-02 -7.1847263426953312e-01 2.1568711859842082e-01 + 20 8.9690245559580983e-01 2.7650321162178593e-01 1.6742357523983106e-01 21 -1.4865756035775646e-01 1.8932859336052132e-01 8.2154058870790170e-01 22 1.0215661027655285e+00 1.4715903967055510e-01 1.2993709905111550e-01 23 3.1140201639385451e-01 -6.0031908627583896e-02 -5.7046465821843895e-01 24 2.5898036316732242e-01 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-5.1965047041670365e-01 + 34 9.3511606834735261e-01 9.9560612334916865e-03 -4.4906889641832226e-01 35 -3.3534451301875257e-01 7.6315242118647919e-01 1.9786973172868705e-01 36 -8.9374646041854811e-01 2.4197917322961615e-01 -2.6992324509651450e-01 37 1.0210504442609136e-01 -6.0820848407209538e-01 3.5865029760963263e-01 38 -1.0619993809979698e+00 3.9811089018874379e-01 3.5952405117685160e-01 39 8.2791956824087731e-01 3.2894625512937448e-01 6.3342895150479284e-01 40 2.5906832194290130e-01 4.1028277766392890e-01 -7.9906718404861043e-01 - 34 9.3511606834735261e-01 9.9560612334916865e-03 -4.4906889641832226e-01 41 1.2072860100394289e-01 -4.8949150979448597e-01 -1.3327122908148614e-01 42 4.9837323154800983e-01 7.1268730233784450e-01 5.0839388641850825e-01 43 4.7552183906336354e-01 2.2253026044651936e-01 2.3144979242640051e-01 + 44 -3.2193309438836692e-02 6.8546285722744960e-01 2.7821922090391582e-01 45 -1.0693166835880621e+00 1.5621656404253007e-01 2.7928173363139797e-01 46 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5.8850475701154548e-01 - 28 1.4145500088357499e-01 5.7253619379976384e-01 -1.1163727029218857e+00 57 -1.5333081269513615e-01 3.7092192234165755e-01 1.1758956057185933e-01 + 58 4.5871927259400364e-01 1.7620394341774248e-01 5.8850475701154548e-01 + 59 -2.6491714378451203e-01 1.0177801849126309e+00 -1.1679599616063263e+00 + 60 8.2141202649191669e-02 8.8970468473315456e-01 6.3991520035969329e-01 61 -1.4701078368063907e+00 -7.2902106713784864e-01 -4.0309074079071339e-01 62 -2.6746099007558671e-01 2.8111186444558228e-01 1.6204174885500391e-01 63 3.3266077763541602e-01 -8.0829458064608550e-01 6.1676384476099411e-01 @@ -88,7 +88,9 @@ run_coul: 0 run_stress: ! |- -1.6823263768839590e+02 -1.6768999741246441e+02 -1.7052199674722613e+02 1.6390291310249023e+00 -1.1679505157505281e+01 8.3282156133592133e-01 run_forces: ! |2 + 1 4.8643934396600130e-01 -9.1232450634319884e-01 -6.2309984412029351e-01 2 1.3393970551420284e+00 -2.7348631215722752e-01 8.7656003775331692e-01 + 3 1.5707457437048239e-01 8.1153282312124486e-01 -9.7289808708836922e-01 4 1.9796308588264225e-01 -1.0920991675744256e+00 -2.9042664590850975e-01 5 -6.7902502869429027e-01 5.8080225827896559e-01 4.0066326010564079e-01 6 -2.8452906920996102e-01 -5.0017962437035768e-02 3.5551058835958232e-01 @@ -103,41 +105,38 @@ run_forces: ! |2 15 2.7393999196675356e-01 9.3896441261293845e-02 3.7977584906644268e-02 16 -2.5162414216378948e-01 -3.7770879299724180e-01 -9.8237995213577300e-01 17 4.1878095558303929e-01 8.5733098228963911e-02 9.3859066560991833e-01 - 27 3.1723991553363523e-01 8.0839985005492676e-01 -1.3402533180051507e-01 - 33 -8.1203720540168001e-01 -2.5922326579699062e-02 -5.4822243399849613e-01 - 44 2.7168883603989724e-02 6.3755616007026894e-01 3.1020253558756594e-01 - 3 1.5707457437048239e-01 8.1153282312124486e-01 -9.7289808708836922e-01 18 -7.2471999968184031e-01 -4.0664314267379442e-01 -3.4553226041629270e-01 19 -4.8747030705768912e-02 -6.2356184236365286e-01 2.0727293941392799e-01 + 20 8.1231821717085750e-01 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5.3489699626166898e-01 6.2583730851285024e-01 5.3150208371900720e-01 43 4.3150956143664604e-01 3.4250825988285294e-01 1.8713887101525389e-01 + 44 2.7168883603989724e-02 6.3755616007026894e-01 3.1020253558756594e-01 45 -1.0266429053965518e+00 1.6282994454776395e-01 2.4889701484354437e-01 46 1.6312811693107243e-01 -4.4541539004164986e-02 -1.6364110665168197e-01 47 -3.2467151696196184e-01 8.6794246035160338e-01 -1.8425592835579940e-01 48 -2.3621112329277294e-01 -1.1969456647848244e+00 5.3625977722340679e-01 - 59 -3.2367381008922569e-01 9.9079888938550253e-01 -1.1595418529236365e+00 - 20 8.1231821717085750e-01 2.8338281302863888e-01 2.3413423145833803e-01 + 49 -9.0057579467427185e-01 9.1799859977308063e-01 2.2038703217227917e-01 50 -1.3715616895198379e+00 -1.6292020343939573e-01 -1.9130780323660446e-02 51 -4.9091785462224702e-01 -1.7653059189178366e+00 -1.9135186975074114e-01 52 -6.0209469440153063e-01 -2.7450279959428697e-02 -9.4957073476771980e-01 @@ -145,9 +144,10 @@ run_forces: ! |2 54 1.2671625051150670e-01 -4.6286116542115052e-01 -3.0047463370941307e-01 55 -1.7627349548864624e-01 5.2996202650720814e-01 -2.6201655394381895e-01 56 -1.0703773816343104e-01 -5.0757761020025316e-01 2.9114207851626195e-01 - 58 4.7688344146622963e-01 1.9738924583394712e-01 6.4289279657826992e-01 - 28 1.6455519331940571e-01 5.7894206248936431e-01 -1.1166986726492978e+00 57 -1.0905709388422054e-01 3.2808607558617775e-01 1.2346604726903815e-01 + 58 4.7688344146622963e-01 1.9738924583394712e-01 6.4289279657826992e-01 + 59 -3.2367381008922569e-01 9.9079888938550253e-01 -1.1595418529236365e+00 + 60 1.7321224005276470e-02 8.9299454909940190e-01 6.4704757395763857e-01 61 -1.4935302461803932e+00 -7.9239986965629849e-01 -4.4857034231877757e-01 62 -2.1277755172895357e-01 2.1138904089935556e-01 1.6557437926064877e-01 63 3.6167814594592884e-01 -7.6209767583855903e-01 6.3677139949544848e-01 diff --git a/unittest/force-styles/tests/mol-pair-coul_cut.yaml b/unittest/force-styles/tests/mol-pair-coul_cut.yaml index bbae7a8456..fadb57e872 100644 --- a/unittest/force-styles/tests/mol-pair-coul_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 08:39:49 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 1e-13 prerequisites: ! | atom full @@ -20,67 +20,67 @@ init_coul: -127.494586297384 init_stress: ! |- -2.6824547034957277e+01 -4.3162775104089022e+01 -5.7507264158338124e+01 -8.2055093564543602e-01 -7.9072701063929465e+00 3.0552092014126533e+00 init_forces: ! |2 - 21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01 - 22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00 - 23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00 - 19 1.6181330640335625e+00 -1.6591712461142003e+00 5.6543694708933723e+00 - 18 1.2747707302049942e+00 6.6751091235431907e+00 -9.9139029454048035e+00 - 20 -3.4516847879389365e+00 -3.1783992642977736e+00 4.2589367844805865e+00 - 28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00 + 1 2.2407335289699457e+00 -5.8916421262140251e-02 4.2668639853362533e-01 + 2 3.0979928510686561e-01 -2.1737695778193569e+00 -1.8762407787145119e+00 + 3 -1.5509825092714681e-02 -8.6264917303471161e-02 3.0367577692877928e-02 4 5.1555686582278520e-02 1.0144901459000669e-02 -3.0866112200648410e-01 + 5 -3.9871973553557233e-01 7.0523075214913145e-01 -7.8022318023030612e-02 + 6 2.0159901805654243e+00 -3.7483112004912753e+00 -2.9733937038705189e+00 + 7 -3.2885029720170206e-01 7.5012396443748963e-01 3.8958946746344409e+00 + 8 -1.7087898110045159e+00 4.1818078578969917e+00 2.4290227133489601e+00 + 9 1.8279010754687195e+00 -5.6724899047236770e+00 1.6512690951588267e+00 10 -2.9363989744075952e-01 4.2512276557131090e-01 -2.0317384271111175e-01 11 -9.8868358921602750e-01 1.1284880357946445e+00 -5.3995772876854398e-01 12 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-2.1737695778193569e+00 -1.8762407787145119e+00 - 1 2.2407335289699457e+00 -5.8916421262140251e-02 4.2668639853362533e-01 - 27 -2.8475395052833852e+00 1.1111959093179417e+01 -4.4252374188335644e+00 - 29 -1.2636120082903082e+00 -6.1719354975176035e+00 9.2219267915908476e-01 + 18 1.2747707302049942e+00 6.6751091235431907e+00 -9.9139029454048035e+00 + 19 1.6181330640335625e+00 -1.6591712461142003e+00 5.6543694708933723e+00 + 20 -3.4516847879389365e+00 -3.1783992642977736e+00 4.2589367844805865e+00 + 21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01 + 22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00 + 23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00 24 -2.4197806588078703e+00 9.8687406957238029e+00 -2.3585711007230041e+00 25 3.5804022684917332e+00 -3.1080767536674005e+00 3.9458463586096970e+00 26 -2.0751789623087848e+00 -7.6352193307876766e+00 -4.5052467808202223e-01 + 27 -2.8475395052833852e+00 1.1111959093179417e+01 -4.4252374188335644e+00 + 28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00 + 29 -1.2636120082903082e+00 -6.1719354975176035e+00 9.2219267915908476e-01 run_vdwl: 0 run_coul: -133.983254381457 run_stress: ! |- -2.9029228026762524e+01 -4.7573327487884960e+01 -5.7380698866809482e+01 -3.2224764165452648e+00 -8.3136462136537173e+00 3.8580823835036311e+00 run_forces: ! |2 - 21 2.6048756220585023e+00 1.2540656998422910e+00 -1.0538494588722333e+01 - 22 1.8345488139657191e+00 1.3197962019323795e+00 6.8642756779472611e+00 - 23 -4.9280367530555917e+00 -3.8625255031755548e+00 4.1807704011496369e+00 - 19 2.0327182516541309e+00 -1.3019753483606640e+00 5.8033133097078853e+00 - 18 8.4358977397620794e-01 6.2025109786958055e+00 -9.5480427233060539e+00 - 20 -3.4192262498601749e+00 -3.0630648371509626e+00 3.7539121042840673e+00 - 28 5.4288186465120187e+00 -4.7839026582106792e+00 3.9346883086822206e+00 + 1 2.2564701281641590e+00 -4.6545775177230686e-02 4.5537899149033256e-01 + 2 -3.4695487094418276e-02 -2.7916175085207686e+00 -1.6750910798407033e+00 + 3 -1.6070344135957058e-02 -8.8707939298132352e-02 2.9850103957041615e-02 4 6.0724031822398217e-02 7.8541943086222477e-03 -3.1674366161858925e-01 + 5 -3.8861466891353741e-01 7.0588082320363477e-01 -8.9502350335743608e-02 + 6 1.9568472260395531e+00 -3.7138524896052094e+00 -2.9099850522282180e+00 + 7 -2.7725075046289444e-01 7.2195129467480568e-01 3.8137333733427647e+00 + 8 -1.5985876611329046e+00 4.1287289152384457e+00 2.4505997426206374e+00 + 9 1.7964752649984477e+00 -5.7446918706703096e+00 1.7239971054438081e+00 10 -2.9862478846390395e-01 4.2089152071376568e-01 -2.1668426311115738e-01 11 -9.9143974025309189e-01 1.1369753216711196e+00 -5.2984874445867702e-01 12 3.3083334611111890e+00 -7.5444201948198408e-01 1.3082963167090651e+00 + 13 -3.9245109921014831e-01 -1.7674905846608802e-02 -1.6494449350534152e-02 14 -1.2323774597836901e+00 4.5904597694950711e-01 -1.5357848939833330e-02 - 3 -1.6070344135957058e-02 -8.8707939298132352e-02 2.9850103957041615e-02 - 6 1.9568472260395531e+00 -3.7138524896052094e+00 -2.9099850522282180e+00 - 7 -2.7725075046289444e-01 7.2195129467480568e-01 3.8137333733427647e+00 15 2.3475657449943318e-01 -1.8450627279750365e-01 -9.9683151760569788e-01 - 8 -1.5985876611329046e+00 4.1287289152384457e+00 2.4505997426206374e+00 - 9 1.7964752649984477e+00 -5.7446918706703096e+00 1.7239971054438081e+00 16 -1.0757522533553132e+00 -3.5619453393437395e-01 2.7891805803000320e+00 17 -2.3579800359556558e+00 6.1761116527272888e+00 -7.8377116271281464e+00 - 5 -3.8861466891353741e-01 7.0588082320363477e-01 -8.9502350335743608e-02 - 13 -3.9245109921014831e-01 -1.7674905846608802e-02 -1.6494449350534152e-02 - 2 -3.4695487094418276e-02 -2.7916175085207686e+00 -1.6750910798407033e+00 - 1 2.2564701281641590e+00 -4.6545775177230686e-02 4.5537899149033256e-01 - 27 -3.0837921407193472e+00 1.1340403815376193e+01 -4.3006741216245246e+00 - 29 -1.3733091413909575e+00 -6.3164682974104238e+00 7.2301962628542193e-01 + 18 8.4358977397620794e-01 6.2025109786958055e+00 -9.5480427233060539e+00 + 19 2.0327182516541309e+00 -1.3019753483606640e+00 5.8033133097078853e+00 + 20 -3.4192262498601749e+00 -3.0630648371509626e+00 3.7539121042840673e+00 + 21 2.6048756220585023e+00 1.2540656998422910e+00 -1.0538494588722333e+01 + 22 1.8345488139657191e+00 1.3197962019323795e+00 6.8642756779472611e+00 + 23 -4.9280367530555917e+00 -3.8625255031755548e+00 4.1807704011496369e+00 24 -2.6293397493852990e+00 1.0164939096175077e+01 -2.6124799008988271e+00 25 4.0555582728585051e+00 -3.0265414368335657e+00 4.3601780061873852e+00 26 -2.3161677444873732e+00 -7.9864440950349662e+00 -5.8725171893851713e-01 + 27 -3.0837921407193472e+00 1.1340403815376193e+01 -4.3006741216245246e+00 + 28 5.4288186465120187e+00 -4.7839026582106792e+00 3.9346883086822206e+00 + 29 -1.3733091413909575e+00 -6.3164682974104238e+00 7.2301962628542193e-01 ... diff --git a/unittest/force-styles/tests/mol-pair-coul_debye.yaml b/unittest/force-styles/tests/mol-pair-coul_debye.yaml index 2ad917cbc4..2c4486f3c8 100644 --- a/unittest/force-styles/tests/mol-pair-coul_debye.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_debye.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 08:42:58 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -20,67 +20,67 @@ init_coul: -26.0958890796496 init_stress: ! |- -1.9717664878867801e+01 -1.8897629251703190e+01 -2.3301819302655669e+01 -5.9180580318294780e+00 -4.7032494573201973e+00 2.4875926300325673e+00 init_forces: ! |2 - 21 2.0560280507088939e+00 2.6412805854043198e+00 -7.4861135535103971e+00 - 22 2.0339268200811316e+00 1.1889108086319189e-01 5.0303379116035787e+00 - 23 -4.1179447944335124e+00 -2.7290767582823729e+00 2.4907223002455994e+00 - 19 2.4843780519609870e+00 1.1634786598648164e+00 4.3688516967971154e+00 - 18 3.3058320906605793e-01 2.2261211474917917e+00 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b/unittest/force-styles/tests/mol-pair-coul_dsf.yaml index 7a93ee81c7..f91fc42ba0 100644 --- a/unittest/force-styles/tests/mol-pair-coul_dsf.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_dsf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2020 -date_generated: Sun Jun 14 14:42:09 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 1e-12 prerequisites: ! | atom full @@ -20,67 +20,67 @@ init_coul: -116.262344977046 init_stress: ! |- -2.3416666017056318e+01 -4.4252820375731034e+01 -4.0981374031114207e+01 5.0914225713900896e+00 -6.2469377303827818e+00 1.0436683936455253e+01 init_forces: ! |2 - 21 1.9112474046104266e+00 4.8417407815717759e+00 -9.3759680765329030e+00 - 22 1.7853414317413769e+00 -7.3559799140614290e-01 6.1914854783708497e+00 - 23 -4.1654076054815059e+00 -3.6136236513685889e+00 3.7414660563698723e+00 - 19 1.9223522429094926e+00 -1.0874791933126853e+00 5.9213984285054169e+00 - 18 5.6629443346318564e-01 5.5114669175596189e+00 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-9.0782772520745819e-02 2.8647471657112955e-02 - 6 1.6933640937840126e+00 -3.6363991593382532e+00 -2.9943331090047010e+00 - 7 -2.0589895105213518e-01 6.8253707845726119e-01 4.0359957762514922e+00 15 3.1919490371467302e-01 -1.7075524156810862e-01 -1.0791969234575223e+00 - 8 -1.5353789959160238e+00 4.1710482036532825e+00 2.6915009267303547e+00 - 9 1.7087994127140180e+00 -5.7243484166606571e+00 1.4839205236071202e+00 16 -7.9425558761612802e-01 -3.9123467534596695e-01 2.1007542237885417e+00 17 -2.4727234591692810e+00 6.1784821009411228e+00 -7.1232388356230096e+00 - 5 -4.7638630379957447e-01 7.0484642826088451e-01 -1.0673629414733561e-01 - 13 -1.2328524349057027e-01 3.6130355311534329e-02 -2.0249625811993430e-01 - 2 -2.1644835351460373e-01 -3.0494016245517774e+00 -1.4761763741851357e+00 - 1 2.5264739936457774e+00 -3.5349115107621693e-01 5.2968492668371270e-01 - 27 -2.5160754653215793e+00 1.1212553676515755e+01 -4.0078310113253046e+00 - 29 -1.9020778645871468e+00 -6.4557026362164613e+00 1.5514591220109011e-01 + 18 1.1361459605497989e-01 5.0270725613929717e+00 -8.2174283291267187e+00 + 19 2.3419855554035678e+00 -7.3442231652208279e-01 6.0994037191234867e+00 + 20 -2.9518304935422548e+00 -4.1534972920682582e+00 3.9962641207541236e+00 + 21 2.0495708863658444e+00 4.6441219130208005e+00 -9.4697355025312433e+00 + 22 2.1031543652318185e+00 -5.0227443858874676e-01 6.3379751524503112e+00 + 23 -4.6112536769802821e+00 -3.6693539959050474e+00 3.6768985211164438e+00 24 -1.8961506392790932e+00 1.0361933129644495e+01 -5.6412783530701089e+00 25 3.6317311911578263e+00 -3.2477861735091622e+00 4.0176691355235707e+00 26 -2.2733448884903922e+00 -7.3197472946275193e+00 1.0396360380063099e+00 + 27 -2.5160754653215793e+00 1.1212553676515755e+01 -4.0078310113253046e+00 + 28 4.8077230678349530e+00 -4.7963868170060717e+00 3.8416539656252633e+00 + 29 -1.9020778645871468e+00 -6.4557026362164613e+00 1.5514591220109011e-01 ... diff --git a/unittest/force-styles/tests/mol-pair-coul_long.yaml b/unittest/force-styles/tests/mol-pair-coul_long.yaml index be6bd861cb..18064d3a56 100644 --- a/unittest/force-styles/tests/mol-pair-coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_long.yaml @@ -1,10 +1,11 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 08:40:05 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic @@ -24,67 +25,67 @@ init_coul: 225.821815126925 init_stress: ! |- -2.2776108359803029e+01 -4.2843506026912706e+01 -3.8745993978825133e+01 4.4975195783156332e+00 -6.5240010404057118e+00 9.6798522142651819e+00 init_forces: ! |2 - 21 1.9010212439362195e+00 4.3700996168340955e+00 -8.9045493137220522e+00 - 22 1.8130533213326374e+00 -5.6895270240767537e-01 5.9170449970733570e+00 - 23 -4.1219274743195555e+00 -3.3952418069724279e+00 3.4829755880056044e+00 - 19 1.9899066979224707e+00 -7.2113838473963687e-01 5.5206212585528567e+00 - 18 3.7308779443622758e-01 4.7998545915607309e+00 -7.8831652889962971e+00 - 20 -2.9126099658017139e+00 -3.9866891897759738e+00 4.1251121268257824e+00 - 28 4.3293158199317929e+00 -4.2323357617765147e+00 3.5451234960435416e+00 + 1 2.7149275105889603e+00 -3.8743056259332348e-01 3.1144119006993753e-01 + 2 -2.4234340164184157e-01 -2.8893816349187520e+00 -1.3219296345514233e+00 + 3 1.3693732160003341e-02 -8.3863277210933299e-02 1.5048615231414333e-02 4 -8.1190490616882535e-02 1.7944004967831086e-02 -2.4141712718537703e-01 + 5 -5.4055689842495669e-01 6.6377014933699052e-01 -6.9686203932828511e-02 + 6 1.4992674122482250e+00 -3.8833730702952547e+00 -2.5663666658465547e+00 + 7 -8.3230899453822477e-02 8.9143495077589840e-01 3.8205235940931614e+00 + 8 -1.5686353573600516e+00 4.5352751546559320e+00 2.3684607893574983e+00 + 9 1.6257195181833721e+00 -5.8113204076237244e+00 1.4164805773472970e+00 10 -2.4288140754187940e-01 3.5327635803855001e-01 -2.3534652843107987e-01 11 -9.0103418760779030e-01 1.0275245788701566e+00 -5.6390334046459523e-01 12 2.8608401551047322e+00 -4.8238718101387068e-01 1.4290739705362512e+00 + 13 -7.3696597970230107e-02 -7.8946224742081905e-03 -1.7781300596854760e-01 14 -1.0545124140845330e+00 3.5661731174996225e-01 -9.6049176568659203e-02 - 3 1.3693732160003341e-02 -8.3863277210933299e-02 1.5048615231414333e-02 - 6 1.4992674122482250e+00 -3.8833730702952547e+00 -2.5663666658465547e+00 - 7 -8.3230899453822477e-02 8.9143495077589840e-01 3.8205235940931614e+00 15 3.5432267531517453e-01 -2.0015599097430614e-01 -1.0109488851535162e+00 - 8 -1.5686353573600516e+00 4.5352751546559320e+00 2.3684607893574983e+00 - 9 1.6257195181833721e+00 -5.8113204076237244e+00 1.4164805773472970e+00 16 -7.3545726458513105e-01 -5.1158044206560505e-01 1.9199776191147453e+00 17 -2.4213424342645471e+00 6.1695906069964233e+00 -6.6398846495240091e+00 - 5 -5.4055689842495669e-01 6.6377014933699052e-01 -6.9686203932828511e-02 - 13 -7.3696597970230107e-02 -7.8946224742081905e-03 -1.7781300596854760e-01 - 2 -2.4234340164184157e-01 -2.8893816349187520e+00 -1.3219296345514233e+00 - 1 2.7149275105889603e+00 -3.8743056259332348e-01 3.1144119006993753e-01 - 27 -2.0210548320841690e+00 1.0033083035992563e+01 -3.6787308763862994e+00 - 29 -1.9216850387532598e+00 -5.8096129144977837e+00 1.1529557105947399e-01 + 18 3.7308779443622758e-01 4.7998545915607309e+00 -7.8831652889962971e+00 + 19 1.9899066979224707e+00 -7.2113838473963687e-01 5.5206212585528567e+00 + 20 -2.9126099658017139e+00 -3.9866891897759738e+00 4.1251121268257824e+00 + 21 1.9010212439362195e+00 4.3700996168340955e+00 -8.9045493137220522e+00 + 22 1.8130533213326374e+00 -5.6895270240767537e-01 5.9170449970733570e+00 + 23 -4.1219274743195555e+00 -3.3952418069724279e+00 3.4829755880056044e+00 24 -1.5674610933117779e+00 9.1625727475940923e+00 -5.0183476850336861e+00 25 3.0521094271916955e+00 -2.9340319727364204e+00 3.4109673815599115e+00 26 -2.0376455505293727e+00 -6.4756531852968138e+00 1.0099916068941008e+00 + 27 -2.0210548320841690e+00 1.0033083035992563e+01 -3.6787308763862994e+00 + 28 4.3293158199317929e+00 -4.2323357617765147e+00 3.5451234960435416e+00 + 29 -1.9216850387532598e+00 -5.8096129144977837e+00 1.1529557105947399e-01 run_vdwl: 0 run_coul: 224.909639556406 run_stress: ! |- -2.4177687450956277e+01 -4.3228791078721606e+01 -3.8432663130184878e+01 3.8956865142029145e+00 -7.5417694404634359e+00 8.9949556191402547e+00 run_forces: ! |2 - 21 2.0416875811779365e+00 4.2101044485144969e+00 -9.0267699177025378e+00 - 22 2.1218587474923298e+00 -3.5562793436448115e-01 6.0768492170012758e+00 - 23 -4.5631530592159937e+00 -3.4639073803318272e+00 3.4347836551997912e+00 - 19 2.4118643341067236e+00 -3.6910048279464569e-01 5.7130691523360300e+00 - 18 -1.0336964431550867e-01 4.3012481816977619e+00 -7.6231494717237132e+00 - 20 -2.8494121604229754e+00 -3.8456743487331444e+00 3.6585476912066213e+00 - 28 4.6284601915512180e+00 -4.3315145423319015e+00 3.6242202977164215e+00 + 1 2.7109657160262515e+00 -3.6201485933878924e-01 3.0781850446095560e-01 + 2 -3.1547425186471290e-01 -2.9225837882796721e+00 -1.3102562699895977e+00 + 3 1.2440790885304519e-02 -8.6206074730236351e-02 1.3270332936516607e-02 4 -7.1953113246056924e-02 1.5675556981555788e-02 -2.4547723635143864e-01 + 5 -5.2622831359691469e-01 6.6333462463161907e-01 -7.3639026129573543e-02 + 6 1.4614329674374775e+00 -3.8541251085179087e+00 -2.4608111536106447e+00 + 7 -4.3961513312929787e-02 8.7400067762974210e-01 3.7021917668058246e+00 + 8 -1.4843945092088080e+00 4.4911188687763941e+00 2.3473571787371985e+00 + 9 1.6148067652081364e+00 -5.8867824690539940e+00 1.5179656963402448e+00 10 -2.4457505539486776e-01 3.4620195878556015e-01 -2.4227310794460818e-01 11 -8.9962097356447135e-01 1.0300984124552697e+00 -5.4674544632969768e-01 12 2.8517300538076422e+00 -4.6397503398552714e-01 1.4379847883945076e+00 + 13 -8.2902510553543682e-02 -1.8153939948291717e-02 -1.7588995801666132e-01 14 -1.0565639508858879e+00 3.6536129934773104e-01 -8.7292743829377947e-02 - 3 1.2440790885304519e-02 -8.6206074730236351e-02 1.3270332936516607e-02 - 6 1.4614329674374775e+00 -3.8541251085179087e+00 -2.4608111536106447e+00 - 7 -4.3961513312929787e-02 8.7400067762974210e-01 3.7021917668058246e+00 15 3.6852732464028037e-01 -2.2242606503809276e-01 -1.0312041024499539e+00 - 8 -1.4843945092088080e+00 4.4911188687763941e+00 2.3473571787371985e+00 - 9 1.6148067652081364e+00 -5.8867824690539940e+00 1.5179656963402448e+00 16 -7.3889472669779188e-01 -5.2111408107618262e-01 1.9426908308091160e+00 17 -2.4555705132945458e+00 6.3034467113265586e+00 -6.7474058925207725e+00 - 5 -5.2622831359691469e-01 6.6333462463161907e-01 -7.3639026129573543e-02 - 13 -8.2902510553543682e-02 -1.8153939948291717e-02 -1.7588995801666132e-01 - 2 -3.1547425186471290e-01 -2.9225837882796721e+00 -1.3102562699895977e+00 - 1 2.7109657160262515e+00 -3.6201485933878924e-01 3.0781850446095560e-01 - 27 -2.2318807440921171e+00 1.0309673551055681e+01 -3.6137305376391500e+00 - 29 -2.0246405605197868e+00 -5.9843210596078027e+00 -3.2163358770335049e-02 + 18 -1.0336964431550867e-01 4.3012481816977619e+00 -7.6231494717237132e+00 + 19 2.4118643341067236e+00 -3.6910048279464569e-01 5.7130691523360300e+00 + 20 -2.8494121604229754e+00 -3.8456743487331444e+00 3.6585476912066213e+00 + 21 2.0416875811779365e+00 4.2101044485144969e+00 -9.0267699177025378e+00 + 22 2.1218587474923298e+00 -3.5562793436448115e-01 6.0768492170012758e+00 + 23 -4.5631530592159937e+00 -3.4639073803318272e+00 3.4347836551997912e+00 24 -1.8208984990830235e+00 9.5312473429069744e+00 -5.2832129304472817e+00 25 3.5479661742036712e+00 -2.8963045491118997e+00 3.8431111312116171e+00 26 -2.2582465472670314e+00 -6.8576799168649503e+00 8.8016091029922594e-01 + 27 -2.2318807440921171e+00 1.0309673551055681e+01 -3.6137305376391500e+00 + 28 4.6284601915512180e+00 -4.3315145423319015e+00 3.6242202977164215e+00 + 29 -2.0246405605197868e+00 -5.9843210596078027e+00 -3.2163358770335049e-02 ... diff --git a/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml new file mode 100644 index 0000000000..777d006c83 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair coul/long/cs +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: coul/long/cs 8.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: 225.8219568135 +init_stress: ! |- + -2.2776030302342409e+01 -4.2843470334025362e+01 -3.8745929564195862e+01 4.4975575763288642e+00 -6.5239832891079610e+00 9.6798541916917582e+00 +init_forces: ! |2 + 1 2.7149230614197992e+00 -3.8743371205811661e-01 3.1144613895852513e-01 + 2 -2.4233960930285819e-01 -2.8893811474711772e+00 -1.3219344630919592e+00 + 3 1.3693826999444256e-02 -8.3863442243295158e-02 1.5048441151712076e-02 + 4 -8.1190679765898111e-02 1.7944365146311845e-02 -2.4141703045128801e-01 + 5 -5.4055707058054292e-01 6.6377048236663938e-01 -6.9686114176061228e-02 + 6 1.4992666598950439e+00 -3.8833725403276640e+00 -2.5663615093805787e+00 + 7 -8.3229912302396070e-02 8.9143452512045418e-01 3.8205200981727954e+00 + 8 -1.5686386466714819e+00 4.5352737276007025e+00 2.3684530785901039e+00 + 9 1.6257223504955920e+00 -5.8113209079741779e+00 1.4164903376912898e+00 + 10 -2.4288121580392044e-01 3.5327661859724091e-01 -2.3534697712154332e-01 + 11 -9.0103407177347317e-01 1.0275250960669116e+00 -5.6390298728093691e-01 + 12 2.8608410677156240e+00 -4.8238710795524847e-01 1.4290733045294830e+00 + 13 -7.3696227650188795e-02 -7.8953982149851509e-03 -1.7781264700662164e-01 + 14 -1.0545122874142385e+00 3.5661685020760897e-01 -9.6049752741461325e-02 + 15 3.5432332302950614e-01 -2.0015570576537003e-01 -1.0109485477375155e+00 + 16 -7.3545627315699336e-01 -5.1158057431518333e-01 1.9199740776493879e+00 + 17 -2.4213449582517477e+00 6.1695947430657210e+00 -6.6398840698896198e+00 + 18 3.7308630209004146e-01 4.7998476960848304e+00 -7.8831423825015614e+00 + 19 1.9898965577837169e+00 -7.2114439439088152e-01 5.5206074906535889e+00 + 20 -2.9125979830733142e+00 -3.9866763610805807e+00 4.1251026214994555e+00 + 21 1.9010139700156730e+00 4.3700917983085974e+00 -8.9045247624018149e+00 + 22 1.8130437129884927e+00 -5.6895493784341200e-01 5.9170272848607368e+00 + 23 -4.1219105666344991e+00 -3.3952316262870408e+00 3.4829687230600084e+00 + 24 -1.5674562368873191e+00 9.1625509493341504e+00 -5.0183358550473818e+00 + 25 3.0520951358585839e+00 -2.9340282851391573e+00 3.4109550071867183e+00 + 26 -2.0376358476395433e+00 -6.4756348181128294e+00 1.0099921801778666e+00 + 27 -2.0210510791160727e+00 1.0033059153137000e+01 -3.6787222390785823e+00 + 28 4.3292998774941402e+00 -4.2323275460559282e+00 3.5451123273065317e+00 + 29 -1.9216731797611686e+00 -5.8095974998011188e+00 1.1529822641872207e-01 +run_vdwl: 0 +run_coul: 224.909791595302 +run_stress: ! |- + -2.4177602814292069e+01 -4.3228752825592032e+01 -3.8432597525320709e+01 3.8957271613479412e+00 -7.5417472236596073e+00 8.9949599403585125e+00 +run_forces: ! |2 + 1 2.7109612254885977e+00 -3.6201808835192451e-01 3.0782343996496409e-01 + 2 -3.1547033848566997e-01 -2.9225831340716777e+00 -1.3102611125750512e+00 + 3 1.2440883438640870e-02 -8.6206239949923519e-02 1.3270160992097497e-02 + 4 -7.1953310564946832e-02 1.5675914712206078e-02 -2.4547713670936208e-01 + 5 -5.2622847952600738e-01 6.6333495264194897e-01 -7.3638944753004559e-02 + 6 1.4614323529841164e+00 -3.8541246848405040e+00 -2.4608061329561579e+00 + 7 -4.3960561894726351e-02 8.7400024647297159e-01 3.7021884749324676e+00 + 8 -1.4843979005923720e+00 4.4911176200388567e+00 2.3473494125841738e+00 + 9 1.6148096644287326e+00 -5.8867831951190617e+00 1.5179754686017131e+00 + 10 -2.4457485596029208e-01 3.4620222522117688e-01 -2.4227354094872239e-01 + 11 -8.9962085609084486e-01 1.0300989098518474e+00 -5.4674509659548587e-01 + 12 2.8517309657923398e+00 -4.6397498005356264e-01 1.4379840578432590e+00 + 13 -8.2902159761750971e-02 -1.8154693098295965e-02 -1.7588960755143909e-01 + 14 -1.0565638126860279e+00 3.6536084059055074e-01 -8.7293264927138903e-02 + 15 3.6852796428469686e-01 -2.2242575972581050e-01 -1.0312037660015649e+00 + 16 -7.3889369977643693e-01 -5.2111425813025991e-01 1.9426871642187142e+00 + 17 -2.4555731608117699e+00 6.3034509950719739e+00 -6.7474052127708477e+00 + 18 -1.0336891622024783e-01 4.3012434383628984e+00 -7.6231266860662128e+00 + 19 2.4118529748326991e+00 -3.6910752315943762e-01 5.7130543603350770e+00 + 20 -2.8494011970062618e+00 -3.8456626213963014e+00 3.6585393754647328e+00 + 21 2.0416794886091147e+00 4.2100965090459708e+00 -9.0267438408601972e+00 + 22 2.1218478911513245e+00 -3.5563073610421903e-01 6.0768302748052614e+00 + 23 -4.5631340939868421e+00 -3.4638965036055742e+00 3.4347765105210448e+00 + 24 -1.8208924300115101e+00 9.5312229206385819e+00 -5.2831993407682569e+00 + 25 3.5479490574878976e+00 -2.8963008802866534e+00 3.8430963580027671e+00 + 26 -2.2582352589715415e+00 -6.8576589362093694e+00 8.8016209210122176e-01 + 27 -2.2318760687242349e+00 1.0309647811450557e+01 -3.6137215368153903e+00 + 28 4.6284423963048207e+00 -4.3315057221698003e+00 3.6242081942246904e+00 + 29 -2.0246277637314947e+00 -5.9843044278271638e+00 -3.2160124293355415e-02 +... diff --git a/unittest/force-styles/tests/mol-pair-coul_msm.yaml b/unittest/force-styles/tests/mol-pair-coul_msm.yaml new file mode 100644 index 0000000000..af645b4906 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_msm.yaml @@ -0,0 +1,91 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair coul/msm +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style msm 1.0e-4 + kspace_modify compute no + kspace_modify cutoff/adjust no + kspace_modify pressure/scalar no # required for USER-OMP with msm +input_file: in.fourmol +pair_style: coul/msm 12.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: 114.131380823567 +init_stress: ! |- + -2.4267793355147003e+01 -4.5756717314405336e+01 -4.2967565251969454e+01 5.5703434526209152e+00 -6.0923265664647381e+00 1.1018048876055445e+01 +init_forces: ! |2 + 1 2.3169327669671684e+00 -3.2800493988399265e-01 6.5603473378102495e-01 + 2 -5.6424652447161196e-02 -3.1396305609590600e+00 -1.5595006425909899e+00 + 3 -1.2700244325544559e-02 -9.2560418603622879e-02 4.0737785689419818e-02 + 4 3.4781287717113779e-02 4.0994838448027114e-02 -3.4239928231455347e-01 + 5 -4.2395908028373730e-01 7.3603815207909984e-01 -1.2739661225669346e-01 + 6 1.9757075551378509e+00 -3.4960938952984835e+00 -3.4201638224875590e+00 + 7 -3.7518495546373970e-01 5.3993428557565670e-01 4.3601447050423028e+00 + 8 -1.7266850086280570e+00 3.9708657316610525e+00 2.8915130874080965e+00 + 9 1.8258603130370965e+00 -5.5141845965111562e+00 1.3724848617094874e+00 + 10 -2.7392540951455735e-01 4.4765423109594454e-01 -2.8146989002454059e-01 + 11 -9.5966465649506960e-01 1.1528003017434036e+00 -6.4309481410254510e-01 + 12 3.1819855904906871e+00 -8.6335323805036313e-01 1.5901475464385895e+00 + 13 -1.7042162098107971e-01 8.8783737515099811e-02 -1.9529591004959296e-01 + 14 -1.1856852995262988e+00 4.7789667006078451e-01 -1.1934090488469334e-01 + 15 2.5833470383476725e-01 -1.1906749600476060e-01 -1.0660304047406801e+00 + 16 -8.5770053759373377e-01 -2.3622046277448552e-01 2.2531355238160549e+00 + 17 -2.4521443131306122e+00 5.8973233724387546e+00 -7.3263772881025035e+00 + 18 8.0719125936685143e-01 6.1331715827504327e+00 -9.0265277397151191e+00 + 19 1.8459667650141325e+00 -1.3980307324241303e+00 6.2336430840961974e+00 + 20 -3.1288246419556232e+00 -4.5655212779672061e+00 4.7507318794992930e+00 + 21 2.0306479775722637e+00 5.1315180490906060e+00 -9.8207015722677120e+00 + 22 1.7292844789263975e+00 -8.2619000304741674e-01 6.4426326295415564e+00 + 23 -4.2559875194969408e+00 -3.7674932837504502e+00 3.9486661254474495e+00 + 24 -1.7163479019410495e+00 1.0716416869709157e+01 -5.5167629682913111e+00 + 25 3.2240507816108956e+00 -3.5600868521135762e+00 3.6846059064877492e+00 + 26 -2.1144772820587079e+00 -7.3303757449138764e+00 1.2129064317090015e+00 + 27 -2.5417584601443872e+00 1.1648838626392756e+01 -4.5036469921263809e+00 + 28 4.6868038343367324e+00 -5.1092484627949588e+00 3.9981377814736256e+00 + 29 -1.6656557300256520e+00 -6.6361744834632246e+00 5.1318676181502421e-01 +run_vdwl: 0 +run_coul: 113.058275915621 +run_stress: ! |- + -2.5695959459059903e+01 -4.5981163670332165e+01 -4.2433702831593934e+01 4.9052469418880120e+00 -7.1301489107310783e+00 1.0197236878083897e+01 +run_forces: ! |2 + 1 2.3257707680581112e+00 -3.0941336340598180e-01 6.5879977035669657e-01 + 2 -1.3947440143357007e-01 -3.1637607682942153e+00 -1.5506784217020082e+00 + 3 -1.3501459837129351e-02 -9.4693313819328565e-02 3.9215383972458911e-02 + 4 4.4390325890852268e-02 3.7461282908092169e-02 -3.4679112610166390e-01 + 5 -4.1240510929778024e-01 7.3494995912218164e-01 -1.3401800128741961e-01 + 6 1.9229818086142780e+00 -3.4765252263748523e+00 -3.3275985636150849e+00 + 7 -3.2865466163966656e-01 5.2742963614088179e-01 4.2528726901673508e+00 + 8 -1.6241606017118224e+00 3.9340616378562987e+00 2.8844869968769271e+00 + 9 1.7990485359061625e+00 -5.5959888305461476e+00 1.4618557782995310e+00 + 10 -2.7761090830631663e-01 4.4114683648260772e-01 -2.9059114451132745e-01 + 11 -9.6058004793649865e-01 1.1580598818661270e+00 -6.2754031455922199e-01 + 12 3.1741794393274620e+00 -8.4292213427956075e-01 1.6107420372089416e+00 + 13 -1.8014385045482115e-01 7.9043417736362892e-02 -1.9737482140352569e-01 + 14 -1.1875092158587197e+00 4.8600215697145560e-01 -1.1399760925591533e-01 + 15 2.7386113298990328e-01 -1.4253750156078876e-01 -1.0907260268397767e+00 + 16 -8.7550733779057743e-01 -2.3897365239612584e-01 2.2704718792724470e+00 + 17 -2.4705765694223767e+00 6.0345388735728447e+00 -7.4206361562591194e+00 + 18 3.7629548772825072e-01 5.6654721426313861e+00 -8.7189930954035635e+00 + 19 2.2635603443602026e+00 -1.0437750912632295e+00 6.3986651700010313e+00 + 20 -3.1041979248087230e+00 -4.4566393135574707e+00 4.2630597429452211e+00 + 21 2.1685842919313907e+00 4.8958241736387942e+00 -9.8875398979382254e+00 + 22 2.0543359042284735e+00 -5.7288028523336854e-01 6.5771296555274299e+00 + 23 -4.7062449920642138e+00 -3.8094491510487254e+00 3.8689547447821786e+00 + 24 -1.9486310953135175e+00 1.1028753184737154e+01 -5.7541888913447776e+00 + 25 3.7178613793477506e+00 -3.4866927689582266e+00 4.1071469225364883e+00 + 26 -2.3505728478586123e+00 -7.6942427732895267e+00 1.0642773408897548e+00 + 27 -2.7656634085957443e+00 1.1908437182381663e+01 -4.3968858750106383e+00 + 28 5.0074553141505680e+00 -5.2000177034736668e+00 4.0672947171032261e+00 + 29 -1.7828903002033130e+00 -6.8026684885446400e+00 3.3258711529258089e-01 +... diff --git a/unittest/force-styles/tests/mol-pair-coul_table.yaml b/unittest/force-styles/tests/mol-pair-coul_table.yaml index b626cda099..a9b85bf464 100644 --- a/unittest/force-styles/tests/mol-pair-coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_table.yaml @@ -1,10 +1,11 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 08:40:30 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic @@ -24,67 +25,67 @@ init_coul: 225.821851347828 init_stress: ! |- -2.2776088097081114e+01 -4.2843500270844103e+01 -3.8745980554200742e+01 4.4975228729089247e+00 -6.5239915452582231e+00 9.6798563049241917e+00 init_forces: ! |2 - 21 1.9010208720148369e+00 4.3701001816603382e+00 -8.9045487434726223e+00 - 22 1.8130506201696550e+00 -5.6895435858608390e-01 5.9170433612084032e+00 - 23 -4.1219242817075692e+00 -3.3952406319854247e+00 3.4829764727518779e+00 - 19 1.9899046957759854e+00 -7.2113980321840221e-01 5.5206211267818270e+00 - 18 3.7308834534363217e-01 4.7998545466875546e+00 -7.8831661553139405e+00 - 20 -2.9126081441908114e+00 -3.9866879938580992e+00 4.1251132156507575e+00 - 28 4.3293131083893304e+00 -4.2323366966791456e+00 3.5451222799829045e+00 + 1 2.7149260066187284e+00 -3.8743098495482436e-01 3.1143939845389046e-01 + 2 -2.4234390177552789e-01 -2.8893823674956982e+00 -1.3219282964011827e+00 + 3 1.3693840824551225e-02 -8.3863392535088482e-02 1.5048490706573110e-02 4 -8.1190494033009791e-02 1.7944467657248005e-02 -2.4141693695142083e-01 + 5 -5.4055673061630127e-01 6.6377109682458368e-01 -6.9685968804334364e-02 + 6 1.4992669563869350e+00 -3.8833721271985602e+00 -2.5663684615355282e+00 + 7 -8.3231697067272167e-02 8.9143490453180396e-01 3.8205215324665343e+00 + 8 -1.5686360869335065e+00 4.5352748899395552e+00 2.3684628309020885e+00 + 9 1.6257213167676774e+00 -5.8113209985268144e+00 1.4164824761717223e+00 10 -2.4288129070368833e-01 3.5327679464069028e-01 -2.3534713659599768e-01 11 -9.0103430200133261e-01 1.0275252801662527e+00 -5.6390323641981721e-01 12 2.8608403238617846e+00 -4.8238712309514020e-01 1.4290730669400116e+00 + 13 -7.3696518128351790e-02 -7.8947554004262527e-03 -1.7781287565396042e-01 14 -1.0545125584953361e+00 3.5661719121973939e-01 -9.6049034532625810e-02 - 3 1.3693840824551225e-02 -8.3863392535088482e-02 1.5048490706573110e-02 - 6 1.4992669563869350e+00 -3.8833721271985602e+00 -2.5663684615355282e+00 - 7 -8.3231697067272167e-02 8.9143490453180396e-01 3.8205215324665343e+00 15 3.5432262438982914e-01 -2.0015628280493952e-01 -1.0109482898775997e+00 - 8 -1.5686360869335065e+00 4.5352748899395552e+00 2.3684628309020885e+00 - 9 1.6257213167676774e+00 -5.8113209985268144e+00 1.4164824761717223e+00 16 -7.3545606966975152e-01 -5.1158163935630285e-01 1.9199779436107780e+00 17 -2.4213426669912250e+00 6.1695908672622437e+00 -6.6398847119600406e+00 - 5 -5.4055673061630127e-01 6.6377109682458368e-01 -6.9685968804334364e-02 - 13 -7.3696518128351790e-02 -7.8947554004262527e-03 -1.7781287565396042e-01 - 2 -2.4234390177552789e-01 -2.8893823674956982e+00 -1.3219282964011827e+00 - 1 2.7149260066187284e+00 -3.8743098495482436e-01 3.1143939845389046e-01 - 27 -2.0210549474475217e+00 1.0033083201709809e+01 -3.6787310703084639e+00 - 29 -1.9216824153792407e+00 -5.8096124052291662e+00 1.1529707688447896e-01 + 18 3.7308834534363217e-01 4.7998545466875546e+00 -7.8831661553139405e+00 + 19 1.9899046957759854e+00 -7.2113980321840221e-01 5.5206211267818270e+00 + 20 -2.9126081441908114e+00 -3.9866879938580992e+00 4.1251132156507575e+00 + 21 1.9010208720148369e+00 4.3701001816603382e+00 -8.9045487434726223e+00 + 22 1.8130506201696550e+00 -5.6895435858608390e-01 5.9170433612084032e+00 + 23 -4.1219242817075692e+00 -3.3952406319854247e+00 3.4829764727518779e+00 24 -1.5674607969271872e+00 9.1625731396148904e+00 -5.0183481317133820e+00 25 3.0521074515380207e+00 -2.9340332700349823e+00 3.4109665361674937e+00 26 -2.0376432600133323e+00 -6.4756517309556108e+00 1.0099932408615777e+00 + 27 -2.0210549474475217e+00 1.0033083201709809e+01 -3.6787310703084639e+00 + 28 4.3293131083893304e+00 -4.2323366966791456e+00 3.5451222799829045e+00 + 29 -1.9216824153792407e+00 -5.8096124052291662e+00 1.1529707688447896e-01 run_vdwl: 0 run_coul: 224.909674746873 run_stress: ! |- -2.4177666881877958e+01 -4.3228790522018691e+01 -3.8432649533450345e+01 3.8956934951377669e+00 -7.5417612031631780e+00 8.9949616983409637e+00 run_forces: ! |2 - 21 2.0416870806048508e+00 4.2101051450620091e+00 -9.0267690736572188e+00 - 22 2.1218560882030011e+00 -3.5562955290409215e-01 6.0768475618763729e+00 - 23 -4.5631498423843766e+00 -3.4639062038634814e+00 3.4347844323344709e+00 - 19 2.4118621303140504e+00 -3.6910245494651645e-01 5.7130695717420359e+00 - 18 -1.0336923121386729e-01 4.3012479468724809e+00 -7.6231504797701417e+00 - 20 -2.8494102074172507e+00 -3.8456729568700498e+00 3.6585485709006438e+00 - 28 4.6284575323495201e+00 -4.3315154570931655e+00 3.6242190376726811e+00 + 1 2.7109644180849042e+00 -3.6201563109056334e-01 3.0781678571659954e-01 + 2 -3.1547480426329355e-01 -2.9225847662330460e+00 -1.3102551200066217e+00 + 3 1.2440897030891053e-02 -8.6206179986100653e-02 1.3270243133354643e-02 4 -7.1953021353264410e-02 1.5676072135005360e-02 -2.4547708618355668e-01 + 5 -5.2622813207471753e-01 6.6333560822006121e-01 -7.3638828419772484e-02 + 6 1.4614324435656001e+00 -3.8541245530962462e+00 -2.4608127878325363e+00 + 7 -4.3961934648836319e-02 8.7400151328539466e-01 3.7021894600221033e+00 + 8 -1.4843945950999273e+00 4.4911182344511849e+00 2.3473597771083714e+00 + 9 1.6148085031154136e+00 -5.8867839001899087e+00 1.5179678832984742e+00 10 -2.4457491143848711e-01 3.4620236209648592e-01 -2.4227373815613129e-01 11 -8.9962120592844896e-01 1.0300990833439330e+00 -5.4674543794192032e-01 12 2.8517302792791486e+00 -4.6397509315187579e-01 1.4379838788375441e+00 + 13 -8.2902416598215109e-02 -1.8154039205488810e-02 -1.7588986523465394e-01 14 -1.0565639125872499e+00 3.6536095120802453e-01 -8.7292669604895873e-02 - 3 1.2440897030891053e-02 -8.6206179986100653e-02 1.3270243133354643e-02 - 6 1.4614324435656001e+00 -3.8541245530962462e+00 -2.4608127878325363e+00 - 7 -4.3961934648836319e-02 8.7400151328539466e-01 3.7021894600221033e+00 15 3.6852712818840638e-01 -2.2242623312378468e-01 -1.0312037418978262e+00 - 8 -1.4843945950999273e+00 4.4911182344511849e+00 2.3473597771083714e+00 - 9 1.6148085031154136e+00 -5.8867839001899087e+00 1.5179678832984742e+00 16 -7.3889420663954775e-01 -5.2111442165355937e-01 1.9426909115914799e+00 17 -2.4555704326971588e+00 6.3034480649051101e+00 -6.7474067421461186e+00 - 5 -5.2622813207471753e-01 6.6333560822006121e-01 -7.3638828419772484e-02 - 13 -8.2902416598215109e-02 -1.8154039205488810e-02 -1.7588986523465394e-01 - 2 -3.1547480426329355e-01 -2.9225847662330460e+00 -1.3102551200066217e+00 - 1 2.7109644180849042e+00 -3.6201563109056334e-01 3.0781678571659954e-01 - 27 -2.2318809914189890e+00 1.0309673624043880e+01 -3.6137307294402792e+00 - 29 -2.0246384634318173e+00 -5.9843207630072062e+00 -3.2161635148851002e-02 + 18 -1.0336923121386729e-01 4.3012479468724809e+00 -7.6231504797701417e+00 + 19 2.4118621303140504e+00 -3.6910245494651645e-01 5.7130695717420359e+00 + 20 -2.8494102074172507e+00 -3.8456729568700498e+00 3.6585485709006438e+00 + 21 2.0416870806048508e+00 4.2101051450620091e+00 -9.0267690736572188e+00 + 22 2.1218560882030011e+00 -3.5562955290409215e-01 6.0768475618763729e+00 + 23 -4.5631498423843766e+00 -3.4639062038634814e+00 3.4347844323344709e+00 24 -1.8208981599929361e+00 9.5312477010907344e+00 -5.2832131741706485e+00 25 3.5479638714471280e+00 -2.8963059471228672e+00 3.8431101665258320e+00 26 -2.2582439029945234e+00 -6.8576781531763542e+00 8.8016282885121500e-01 + 27 -2.2318809914189890e+00 1.0309673624043880e+01 -3.6137307294402792e+00 + 28 4.6284575323495201e+00 -4.3315154570931655e+00 3.6242190376726811e+00 + 29 -2.0246384634318173e+00 -5.9843207630072062e+00 -3.2161635148851002e-02 ... diff --git a/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml new file mode 100644 index 0000000000..e42e9f6fdd --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair coul/long/cs +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: coul/long/cs 8.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: 225.821984927182 +init_stress: ! |- + -2.2776002872387920e+01 -4.2843445060892144e+01 -3.8745910045204191e+01 4.4975604666991176e+00 -6.5239626917158073e+00 9.6798538936277261e+00 +init_forces: ! |2 + 1 2.7149211806923170e+00 -3.8743497802108734e-01 3.1144505549549539e-01 + 2 -2.4233908598163445e-01 -2.8893784044690562e+00 -1.3219339644533672e+00 + 3 1.3693912783441474e-02 -8.3863356330130367e-02 1.5048470378482809e-02 + 4 -8.1190542927721293e-02 1.7944481364375271e-02 -2.4141697164347317e-01 + 5 -5.4055674354796213e-01 6.6377107695211957e-01 -6.9685902773611863e-02 + 6 1.4992651614805905e+00 -3.8833698799560543e+00 -2.5663649572287612e+00 + 7 -8.3231516072711939e-02 8.9143397615556630e-01 3.8205169008028514e+00 + 8 -1.5686366631393296e+00 4.5352715642557344e+00 2.3684550349437608e+00 + 9 1.6257233455813296e+00 -5.8113188133700371e+00 1.4164914543751972e+00 + 10 -2.4288117742573254e-01 3.5327649733681488e-01 -2.3534738668125518e-01 + 11 -9.0103425397533343e-01 1.0275253991309032e+00 -5.6390304122279067e-01 + 12 2.8608399096895663e+00 -4.8238764233218034e-01 1.4290735701217634e+00 + 13 -7.3695793131976245e-02 -7.8950422015042782e-03 -1.7781288928031846e-01 + 14 -1.0545128498854950e+00 3.5661725051377308e-01 -9.6049790201168772e-02 + 15 3.5432260495583207e-01 -2.0015553606085518e-01 -1.0109480237644504e+00 + 16 -7.3545473637919756e-01 -5.1158256913565281e-01 1.9199744063496966e+00 + 17 -2.4213440002817790e+00 6.1695917970415932e+00 -6.6398811746989592e+00 + 18 3.7308648513934378e-01 4.7998475240184755e+00 -7.8831424743877498e+00 + 19 1.9898928048136799e+00 -7.2114741041146613e-01 5.5206067212306644e+00 + 20 -2.9125943930242175e+00 -3.9866733639959562e+00 4.1251039402757286e+00 + 21 1.9010139374546140e+00 4.3700918575705749e+00 -8.9045246772155924e+00 + 22 1.8130389893932197e+00 -5.6895717719468109e-01 5.9170251138163241e+00 + 23 -4.1219057163709110e+00 -3.3952294892870643e+00 3.4829706538869281e+00 + 24 -1.5674559620210051e+00 9.1625512049747879e+00 -5.0183357005659195e+00 + 25 3.0520911184285584e+00 -2.9340306406410352e+00 3.4109528052289395e+00 + 26 -2.0376317618100521e+00 -6.4756324257094553e+00 1.0099945406526687e+00 + 27 -2.0210509729162647e+00 1.0033059252683850e+01 -3.6787223209610680e+00 + 28 4.3292951667819661e+00 -4.2323289861951165e+00 3.5451101405172691e+00 + 29 -1.9216684483031334e+00 -5.8095961666872364e+00 1.1530046700271843e-01 +run_vdwl: 0 +run_coul: 224.909818302574 +run_stress: ! |- + -2.4177576349316283e+01 -4.3228733392580892e+01 -3.8432577520012693e+01 3.8957326728955022e+00 -7.5417278054088150e+00 8.9949617227097534e+00 +run_forces: ! |2 + 1 2.7109595180212671e+00 -3.6201973358568518e-01 3.0782236692390208e-01 + 2 -3.1546989524848768e-01 -2.9225806870421827e+00 -1.3102607131313959e+00 + 3 1.2440966921168584e-02 -8.6206142726935317e-02 1.3270223332551373e-02 + 4 -7.1953067060459466e-02 1.5676084697299756e-02 -2.4547711901588759e-01 + 5 -5.2622814503398063e-01 6.6333558751718114e-01 -7.3638766479759171e-02 + 6 1.4614307359711127e+00 -3.8541223679724341e+00 -2.4608094196624259e+00 + 7 -4.3961773792208635e-02 8.7400059623591153e-01 3.7021849901178454e+00 + 8 -1.4843952836754974e+00 4.4911150894752812e+00 2.3473519271845915e+00 + 9 1.6148105833588493e+00 -5.8867818887848289e+00 1.5179768394453568e+00 + 10 -2.4457479177725883e-01 3.4620207224278932e-01 -2.4227397403162149e-01 + 11 -8.9962116524957869e-01 1.0300992114479344e+00 -5.4674523429941102e-01 + 12 2.8517298816064591e+00 -4.6397562834027656e-01 1.4379843084410198e+00 + 13 -8.2901706156215435e-02 -1.8154307675481363e-02 -1.7588987813068491e-01 + 14 -1.0565641874187421e+00 3.6536099838575520e-01 -8.7293368371138963e-02 + 15 3.6852708780886761e-01 -2.2242547713173680e-01 -1.0312034612887613e+00 + 16 -7.3889282749816854e-01 -5.2111541016751062e-01 1.9426872371346828e+00 + 17 -2.4555720459936921e+00 6.3034489524052004e+00 -6.7474030019115334e+00 + 18 -1.0336885854768851e-01 4.3012430638788466e+00 -7.6231268769287972e+00 + 19 2.4118491926398073e+00 -3.6911096680866534e-01 5.7130541575361287e+00 + 20 -2.8493976508251588e+00 -3.8456595561733597e+00 3.6585403952094682e+00 + 21 2.0416793090179399e+00 4.2100966874769554e+00 -9.0267434292525550e+00 + 22 2.1218434187009301e+00 -3.5563282842323618e-01 6.0768281458682374e+00 + 23 -4.5631294039057657e+00 -3.4638944653195418e+00 3.4347782049418702e+00 + 24 -1.8208920817976899e+00 9.5312230970686578e+00 -5.2831989388209184e+00 + 25 3.5479448823917772e+00 -2.8963032231985988e+00 3.8430941119115216e+00 + 26 -2.2582310007744866e+00 -6.8576562809388175e+00 8.8016465248866882e-01 + 27 -2.2318758651787958e+00 1.0309647872525765e+01 -3.6137216473528730e+00 + 28 4.6284376021796199e+00 -4.3315071182841525e+00 3.6242058547831020e+00 + 29 -2.0246234286839222e+00 -5.9843032307841364e+00 -3.2157586641189964e-02 +... diff --git a/unittest/force-styles/tests/mol-pair-coul_wolf.yaml b/unittest/force-styles/tests/mol-pair-coul_wolf.yaml index bc8c243e44..ebeae6e670 100644 --- a/unittest/force-styles/tests/mol-pair-coul_wolf.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_wolf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 09:23:33 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 5e-13 prerequisites: ! | atom full @@ -19,67 +19,67 @@ init_coul: -115.714526063965 init_stress: ! |- -2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01 init_forces: ! |2 - 21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00 - 22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00 - 23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00 - 19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00 - 18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00 - 20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00 - 28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00 + 1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01 + 2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00 + 3 1.1434624090020194e-03 -8.8562782685420685e-02 3.0402679184736804e-02 4 -2.5219508114027962e-02 3.0310005669422588e-02 -2.9769471116771584e-01 + 5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01 + 6 1.7378140542159675e+00 -3.6599205595923792e+00 -3.0956269427019958e+00 + 7 -2.4818968181975862e-01 6.9671533016822651e-01 4.1506393779208679e+00 + 8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00 + 9 1.7272355952635525e+00 -5.6447358806408108e+00 1.3872723339190312e+00 10 -2.6059713457083850e-01 4.0374185429067017e-01 -2.6882099207553800e-01 11 -9.3452448349417994e-01 1.0981237521968457e+00 -6.2048553564897668e-01 12 3.0289826129999251e+00 -7.0584580029241906e-01 1.5673630633711033e+00 + 13 -1.1409078924532294e-01 4.6160430769510798e-02 -2.0281260582592886e-01 14 -1.1259273048329435e+00 4.2835889373256159e-01 -1.2316891451735634e-01 - 3 1.1434624090020194e-03 -8.8562782685420685e-02 3.0402679184736804e-02 - 6 1.7378140542159675e+00 -3.6599205595923792e+00 -3.0956269427019958e+00 - 7 -2.4818968181975862e-01 6.9671533016822651e-01 4.1506393779208679e+00 15 3.0417009463373074e-01 -1.4761756270165860e-01 -1.0573169450028361e+00 - 8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00 - 9 1.7272355952635525e+00 -5.6447358806408108e+00 1.3872723339190312e+00 16 -7.8395162694868326e-01 -3.8508426817838448e-01 2.0787806339840498e+00 17 -2.4462793635450022e+00 6.0431697040872390e+00 -7.0212700907570342e+00 - 5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01 - 13 -1.1409078924532294e-01 4.6160430769510798e-02 -2.0281260582592886e-01 - 2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00 - 1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01 - 27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00 - 29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01 + 18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00 + 19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00 + 20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00 + 21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00 + 22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00 + 23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00 24 -1.6528925801185004e+00 1.0024300984753523e+01 -5.3938595359487440e+00 25 3.1365451436229903e+00 -3.3071655281598691e+00 3.5918668037720147e+00 26 -2.0441080320328044e+00 -6.9490957133144571e+00 1.1823314230112207e+00 + 27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00 + 28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00 + 29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01 run_vdwl: 0 run_coul: -116.71802082193 run_stress: ! |- -2.4835363775665854e+01 -4.4541474310543748e+01 -4.0539113771971820e+01 4.4719161213604117e+00 -7.2757660582635388e+00 9.6680948137112992e+00 run_forces: ! |2 - 21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00 - 22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00 - 23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00 - 19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00 - 18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00 - 20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00 - 28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00 + 1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01 + 2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00 + 3 7.8662307249288688e-05 -9.0782707866260720e-02 2.8647427052925105e-02 4 -1.5581725903996060e-02 2.7348972550788296e-02 -3.0157299144931854e-01 + 5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01 + 6 1.6933615277685805e+00 -3.6363966212223238e+00 -2.9943312397967108e+00 + 7 -2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00 + 8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00 + 9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00 10 -2.6316758590971912e-01 3.9688997260182618e-01 -2.7650670411410727e-01 11 -9.3411998640142624e-01 1.1019023500184586e+00 -6.0367081301819114e-01 12 3.0199261242397877e+00 -6.8575414927573008e-01 1.5805474097616101e+00 + 13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01 14 -1.1276383894807320e+00 4.3647122449185954e-01 -1.1549649379142429e-01 - 3 7.8662307249288688e-05 -9.0782707866260720e-02 2.8647427052925105e-02 - 6 1.6933615277685805e+00 -3.6363966212223238e+00 -2.9943312397967108e+00 - 7 -2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00 15 3.1919482477018180e-01 -1.7075468040744196e-01 -1.0791965480316745e+00 - 8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00 - 9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00 16 -7.9425478786572790e-01 -3.9123456725839634e-01 2.1007508866438482e+00 17 -2.4727245471287915e+00 6.1784837273567002e+00 -7.1232353533540893e+00 - 5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01 - 13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01 - 2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00 - 1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01 - 27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00 - 29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01 + 18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00 + 19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00 + 20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00 + 21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00 + 22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00 + 23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00 24 -1.8961469671260887e+00 1.0361917724880996e+01 -5.6412693313741427e+00 25 3.6317176164293778e+00 -3.2477856843784463e+00 4.0176574036198609e+00 26 -2.2733350545047011e+00 -7.3197323277944895e+00 1.0396381803200354e+00 + 27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00 + 28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00 + 29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01 ... diff --git a/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml b/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml new file mode 100644 index 0000000000..b00c6f2c11 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml @@ -0,0 +1,85 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 +epsilon: 5e-13 +prerequisites: ! | + atom full + pair coul/wolf/cs +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: coul/wolf/cs 0.25 8.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: -115.714526063965 +init_stress: ! |- + -2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01 +init_forces: ! |2 + 1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01 + 2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00 + 3 1.1434624090020194e-03 -8.8562782685420685e-02 3.0402679184736804e-02 + 4 -2.5219508114027962e-02 3.0310005669422588e-02 -2.9769471116771584e-01 + 5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01 + 6 1.7378140542159675e+00 -3.6599205595923792e+00 -3.0956269427019958e+00 + 7 -2.4818968181975862e-01 6.9671533016822651e-01 4.1506393779208679e+00 + 8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00 + 9 1.7272355952635525e+00 -5.6447358806408108e+00 1.3872723339190312e+00 + 10 -2.6059713457083850e-01 4.0374185429067017e-01 -2.6882099207553800e-01 + 11 -9.3452448349417994e-01 1.0981237521968457e+00 -6.2048553564897668e-01 + 12 3.0289826129999251e+00 -7.0584580029241906e-01 1.5673630633711033e+00 + 13 -1.1409078924532294e-01 4.6160430769510798e-02 -2.0281260582592886e-01 + 14 -1.1259273048329435e+00 4.2835889373256159e-01 -1.2316891451735634e-01 + 15 3.0417009463373074e-01 -1.4761756270165860e-01 -1.0573169450028361e+00 + 16 -7.8395162694868326e-01 -3.8508426817838448e-01 2.0787806339840498e+00 + 17 -2.4462793635450022e+00 6.0431697040872390e+00 -7.0212700907570342e+00 + 18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00 + 19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00 + 20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00 + 21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00 + 22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00 + 23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00 + 24 -1.6528925801185004e+00 1.0024300984753523e+01 -5.3938595359487440e+00 + 25 3.1365451436229903e+00 -3.3071655281598691e+00 3.5918668037720147e+00 + 26 -2.0441080320328044e+00 -6.9490957133144571e+00 1.1823314230112207e+00 + 27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00 + 28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00 + 29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01 +run_vdwl: 0 +run_coul: -116.71802082193 +run_stress: ! |- + -2.4835363775665854e+01 -4.4541474310543748e+01 -4.0539113771971820e+01 4.4719161213604117e+00 -7.2757660582635388e+00 9.6680948137112992e+00 +run_forces: ! |2 + 1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01 + 2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00 + 3 7.8662307249288688e-05 -9.0782707866260720e-02 2.8647427052925105e-02 + 4 -1.5581725903996060e-02 2.7348972550788296e-02 -3.0157299144931854e-01 + 5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01 + 6 1.6933615277685805e+00 -3.6363966212223238e+00 -2.9943312397967108e+00 + 7 -2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00 + 8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00 + 9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00 + 10 -2.6316758590971912e-01 3.9688997260182618e-01 -2.7650670411410727e-01 + 11 -9.3411998640142624e-01 1.1019023500184586e+00 -6.0367081301819114e-01 + 12 3.0199261242397877e+00 -6.8575414927573008e-01 1.5805474097616101e+00 + 13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01 + 14 -1.1276383894807320e+00 4.3647122449185954e-01 -1.1549649379142429e-01 + 15 3.1919482477018180e-01 -1.7075468040744196e-01 -1.0791965480316745e+00 + 16 -7.9425478786572790e-01 -3.9123456725839634e-01 2.1007508866438482e+00 + 17 -2.4727245471287915e+00 6.1784837273567002e+00 -7.1232353533540893e+00 + 18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00 + 19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00 + 20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00 + 21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00 + 22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00 + 23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00 + 24 -1.8961469671260887e+00 1.0361917724880996e+01 -5.6412693313741427e+00 + 25 3.6317176164293778e+00 -3.2477856843784463e+00 4.0176574036198609e+00 + 26 -2.2733350545047011e+00 -7.3197323277944895e+00 1.0396381803200354e+00 + 27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00 + 28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00 + 29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01 +... diff --git a/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml b/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml index eb4b67c698..bf8b4deab9 100644 --- a/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml +++ b/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 5.0e-14 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 +epsilon: 5e-14 prerequisites: ! | atom full pair lj/cut @@ -28,73 +28,74 @@ pair_coeff: ! | 4 5 lj/cut 0.015 3.1 8 5 5 lj/cut 0.015 3.1 8 * * coul/cut +extract: ! "" natoms: 29 init_vdwl: 749.237031537357 init_coul: -127.494586297384 init_stress: ! |2- 2.1525607963688685e+03 2.1557327421151899e+03 4.6078904881742919e+03 -7.6038602729615206e+02 1.6844266627640316e+01 6.6957549356541904e+02 init_forces: ! |2 - 21 -6.9075184494915916e+01 -8.0130885501011278e+01 2.1539206802020570e+02 - 22 -1.0659100672969126e+02 -2.5122518903211912e+01 -1.6283765584018167e+02 - 23 1.7515797811309091e+02 1.0400246780074602e+02 -5.2024018223038112e+01 - 19 1.6184514948299680e+00 -1.6594104323923884e+00 5.6561121961572223e+00 - 18 1.2559081069243214e+00 6.6417071126352401e+00 -9.8829024661057083e+00 - 20 -3.4526823962510336e+00 -3.1794201827804485e+00 4.2593058942069533e+00 - 28 -1.7556665080686602e+02 7.2243004627719102e+01 -1.1798867746650107e+02 + 1 -2.1092656751925425e+01 2.6988675971196511e+02 3.3315496490210148e+02 + 2 1.5859534558925552e+02 1.2807631885753918e+02 -1.8817306436807144e+02 + 3 -1.3530454720678361e+02 -3.8712939850050407e+02 -1.4565941679363837e+02 4 -7.8195539840070643e+00 2.1451967639963558e+00 -5.9041143405612999e+00 + 5 -2.9163954623584245e+00 -3.3469203159528891e+00 1.2074681739853981e+01 + 6 -8.2989063447195736e+02 9.6019318342576571e+02 1.1479359629470548e+03 + 7 5.7874538635311936e+01 -3.3533985555183068e+02 -1.7140659049826711e+03 + 8 1.4280513303191131e+02 -1.0509295075299345e+02 4.0233495763755388e+02 + 9 8.0984846358566287e+01 7.9600519879262990e+01 3.5197302607961126e+02 10 5.3089511229361369e+02 -6.0998478582862322e+02 -1.8376190026890427e+02 11 -3.3416993160125812e+00 -4.7792759715873308e+00 -1.0199030124309976e+01 12 2.0837574127335213e+01 9.8678992274266921e+00 -6.6547856883058829e+00 + 13 7.7163253261199216e+00 -3.2213746930547997e+00 -1.5767800864580894e-01 14 -4.6138299494911639e+00 1.1336312962250332e+00 -8.7660603717255832e+00 - 3 -1.3530454720678361e+02 -3.8712939850050407e+02 -1.4565941679363837e+02 - 6 -8.2989063447195736e+02 9.6019318342576571e+02 1.1479359629470548e+03 - 7 5.7874538635311936e+01 -3.3533985555183068e+02 -1.7140659049826711e+03 15 1.6301594996052212e-02 8.3212544078493291e+00 2.0473863128880430e+00 - 8 1.4280513303191131e+02 -1.0509295075299345e+02 4.0233495763755388e+02 - 9 8.0984846358566287e+01 7.9600519879262990e+01 3.5197302607961126e+02 16 4.6221152690976908e+02 -3.3124444344467344e+02 -1.1865036959698600e+03 17 -4.5568726200724092e+02 3.2159231068141992e+02 1.1980747895060381e+03 - 5 -2.9163954623584245e+00 -3.3469203159528891e+00 1.2074681739853981e+01 - 13 7.7163253261199216e+00 -3.2213746930547997e+00 -1.5767800864580894e-01 - 2 1.5859534558925552e+02 1.2807631885753918e+02 -1.8817306436807144e+02 - 1 -2.1092656751925425e+01 2.6988675971196511e+02 3.3315496490210148e+02 - 27 4.8962849172262665e+01 -2.1594262411895852e+02 8.6423873663236122e+01 - 29 1.2734696054095977e+02 1.4335517724642804e+02 3.2138218235426962e+01 + 18 1.2559081069243214e+00 6.6417071126352401e+00 -9.8829024661057083e+00 + 19 1.6184514948299680e+00 -1.6594104323923884e+00 5.6561121961572223e+00 + 20 -3.4526823962510336e+00 -3.1794201827804485e+00 4.2593058942069533e+00 + 21 -6.9075184494915916e+01 -8.0130885501011278e+01 2.1539206802020570e+02 + 22 -1.0659100672969126e+02 -2.5122518903211912e+01 -1.6283765584018167e+02 + 23 1.7515797811309091e+02 1.0400246780074602e+02 -5.2024018223038112e+01 24 3.4171625917777114e+01 -2.0194713552213176e+02 1.0982444762500101e+02 25 -1.4493448920889654e+02 2.0799041369281703e+01 -1.2091050237305346e+02 26 1.0983611557367320e+02 1.8026252731144598e+02 1.2199612526237862e+01 + 27 4.8962849172262665e+01 -2.1594262411895852e+02 8.6423873663236122e+01 + 28 -1.7556665080686602e+02 7.2243004627719102e+01 -1.1798867746650107e+02 + 29 1.2734696054095977e+02 1.4335517724642804e+02 3.2138218235426962e+01 run_vdwl: 147.040065814649 run_coul: -127.747672342407 run_stress: ! |2- 6.0353509820250508e+02 6.2447471116277541e+02 4.3791294157096706e+02 -3.1645318541172105e+02 -3.0029798575498035e+01 1.2366108597811234e+02 run_forces: ! |2 - 21 -9.0117457730121355e+00 -1.2245005015929308e+01 3.4149936200903596e+01 - 22 -1.8574631445394388e+01 -3.4425623886537839e+00 -2.6438008043441616e+01 - 23 2.6836518382487309e+01 1.4678672942582715e+01 -6.8586307159717981e+00 - 19 2.0601991693593105e+00 -2.0654589608626632e+00 5.3342092678817314e+00 - 18 1.7867907806054892e-01 7.0934614357985906e+00 -8.1844141958354655e+00 - 20 -3.2420367329211275e+00 -3.2567434492056524e+00 3.4326643925936779e+00 - 28 -2.3474877047306364e+01 8.9025648931823174e+00 -1.5678531186995576e+01 + 1 1.4816258935374702e+01 7.9738868793090887e+01 6.1442737817877052e+01 + 2 1.9651626448525320e+01 1.2289294477288282e+01 -2.5586353371037866e+01 + 3 -2.4593633701115834e+02 1.0324846670571520e+02 8.5001166000982366e+01 4 -8.7489075884776160e+00 3.2824727936520817e+00 -6.5528798306918095e+00 + 5 -2.2204206343813988e+00 -1.8704582015328923e+00 1.0433415108183867e+01 + 6 1.1566131521214062e+02 -9.9315663534270840e+01 -1.4165902676145916e+02 + 7 4.0530505100252476e+00 -1.0452547067632675e+01 -4.1479272246007291e+01 + 8 -2.0168008364678318e+01 2.2738988000067643e+01 5.6628323305217698e+01 + 9 1.3835859409009439e+01 6.0277308745157825e+00 5.3337858214897246e+01 10 6.4066997022166078e+01 -7.5535419832111913e+01 -7.5482793144574828e+01 11 -7.4023562406880670e+00 -6.6466433894459529e+00 -1.6954367240728217e+01 12 1.7791559823640885e+01 1.1417548579903798e+01 -6.8410096513254501e+00 + 13 7.0142861686879012e+00 -2.7644703601833713e+00 -2.3054062295858999e-01 14 -4.3979315220313415e+00 8.9942304798025985e-01 -7.0797565188053522e+00 - 3 -2.4593633701115834e+02 1.0324846670571520e+02 8.5001166000982366e+01 - 6 1.1566131521214062e+02 -9.9315663534270840e+01 -1.4165902676145916e+02 - 7 4.0530505100252476e+00 -1.0452547067632675e+01 -4.1479272246007291e+01 15 -3.6033014868002700e-01 7.7431258533822884e+00 2.0411497412228172e+00 - 8 -2.0168008364678318e+01 2.2738988000067643e+01 5.6628323305217698e+01 - 9 1.3835859409009439e+01 6.0277308745157825e+00 5.3337858214897246e+01 16 5.2319712931355340e+01 -6.8429084217935340e+01 1.4574303577719457e+01 17 -1.8290397829438874e+01 1.7655932720572732e+01 3.5962621645704566e+01 - 5 -2.2204206343813988e+00 -1.8704582015328923e+00 1.0433415108183867e+01 - 13 7.0142861686879012e+00 -2.7644703601833713e+00 -2.3054062295858999e-01 - 2 1.9651626448525320e+01 1.2289294477288282e+01 -2.5586353371037866e+01 - 1 1.4816258935374702e+01 7.9738868793090887e+01 6.1442737817877052e+01 - 27 1.4388299191593470e+00 -3.2689051660410506e+01 9.3413587271242218e+00 - 29 2.3348257665117334e+01 2.4017147271469948e+01 6.6807468981591338e+00 + 18 1.7867907806054892e-01 7.0934614357985906e+00 -8.1844141958354655e+00 + 19 2.0601991693593105e+00 -2.0654589608626632e+00 5.3342092678817314e+00 + 20 -3.2420367329211275e+00 -3.2567434492056524e+00 3.4326643925936779e+00 + 21 -9.0117457730121355e+00 -1.2245005015929308e+01 3.4149936200903596e+01 + 22 -1.8574631445394388e+01 -3.4425623886537839e+00 -2.6438008043441616e+01 + 23 2.6836518382487309e+01 1.4678672942582715e+01 -6.8586307159717981e+00 24 1.0582727383347613e+01 -3.1420812038055800e+01 2.3645383857939045e+01 25 -2.9311976591768808e+01 3.1879557244811685e+00 -2.4340490474783000e+01 26 1.7484078871479785e+01 2.7212266002547196e+01 1.3601992482095069e+00 + 27 1.4388299191593470e+00 -3.2689051660410506e+01 9.3413587271242218e+00 + 28 -2.3474877047306364e+01 8.9025648931823174e+00 -1.5678531186995576e+01 + 29 2.3348257665117334e+01 2.4017147271469948e+01 6.6807468981591338e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-hybrid.yaml b/unittest/force-styles/tests/mol-pair-hybrid.yaml index 11926c7be4..d05ec202b1 100644 --- a/unittest/force-styles/tests/mol-pair-hybrid.yaml +++ b/unittest/force-styles/tests/mol-pair-hybrid.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 5.0e-14 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 +epsilon: 5e-14 prerequisites: ! | atom full pair lj/cut @@ -25,73 +25,74 @@ pair_coeff: ! | 4 4 lj/cut 2 0.015 3.1 8 4 5 lj/cut 2 0.015 3.1 8 5 5 lj/cut 2 0.015 3.1 8 +extract: ! "" natoms: 29 init_vdwl: 749.237031537357 init_coul: 0 init_stress: ! |2- 2.1793853434038251e+03 2.1988955172192786e+03 4.6653977523326275e+03 -7.5956547636050641e+02 2.4751536734034119e+01 6.6652028436400667e+02 init_forces: ! |2 - 21 -7.1566125273265527e+01 -8.1615678329920812e+01 2.2589561408339878e+02 - 22 -1.0808835729977487e+02 -2.6193787235943859e+01 -1.6957904943161384e+02 - 23 1.7964455474779510e+02 1.0782097695276961e+02 -5.6305786479140700e+01 - 19 3.1843079640570080e-04 -2.3918627818763423e-04 1.7427252638513441e-03 - 18 -1.8862623280672657e-02 -3.3402010907951640e-02 3.1000479299095243e-02 - 20 -9.9760831209706009e-04 -1.0209184826753088e-03 3.6910972636601454e-04 - 28 -1.8041307121444072e+02 7.7534042932772934e+01 -1.2206956760706599e+02 + 1 -2.3333390280895383e+01 2.6994567613322732e+02 3.3272827850356794e+02 + 2 1.5828554630414868e+02 1.3025008843535846e+02 -1.8629682358935690e+02 + 3 -1.3528903738169089e+02 -3.8704313358320059e+02 -1.4568978437133126e+02 4 -7.8711096705893420e+00 2.1350518625373542e+00 -5.5954532185548151e+00 + 5 -2.5176757268228527e+00 -4.0521510681020221e+00 1.2152704057877008e+01 + 6 -8.3190662465252262e+02 9.6394149462625705e+02 1.1509093566509250e+03 + 7 5.8203388932513640e+01 -3.3608997951626816e+02 -1.7179617996573054e+03 + 8 1.4451392284291583e+02 -1.0927475861089046e+02 3.9990593492420493e+02 + 9 7.9156945283097571e+01 8.5273009783986680e+01 3.5032175698445252e+02 10 5.3118875219105416e+02 -6.1040990859419469e+02 -1.8355872642619312e+02 11 -2.3530157267965532e+00 -5.9077640073819744e+00 -9.6590723955414326e+00 12 1.7527155146800411e+01 1.0633119523437488e+01 -7.9254398064483143e+00 + 13 8.0986409579532861e+00 -3.2098088264781510e+00 -1.4896399843793828e-01 14 -3.3852721292265100e+00 6.8636181241903504e-01 -8.7507190862499726e+00 - 3 -1.3528903738169089e+02 -3.8704313358320059e+02 -1.4568978437133126e+02 - 6 -8.3190662465252262e+02 9.6394149462625705e+02 1.1509093566509250e+03 - 7 5.8203388932513640e+01 -3.3608997951626816e+02 -1.7179617996573054e+03 15 -2.0454999188605286e-01 8.4846165523049883e+00 3.0131615419406708e+00 - 8 1.4451392284291583e+02 -1.0927475861089046e+02 3.9990593492420493e+02 - 9 7.9156945283097571e+01 8.5273009783986680e+01 3.5032175698445252e+02 16 4.6326310311812085e+02 -3.3087715736498177e+02 -1.1893024561782547e+03 17 -4.5334300923766710e+02 3.1554283255882558e+02 1.2058417793481196e+03 - 5 -2.5176757268228527e+00 -4.0521510681020221e+00 1.2152704057877008e+01 - 13 8.0986409579532861e+00 -3.2098088264781510e+00 -1.4896399843793828e-01 - 2 1.5828554630414868e+02 1.3025008843535846e+02 -1.8629682358935690e+02 - 1 -2.3333390280895383e+01 2.6994567613322732e+02 3.3272827850356794e+02 - 27 5.1810388677546058e+01 -2.2705458321213791e+02 9.0849111082069683e+01 - 29 1.2861057254925004e+02 1.4952711274394565e+02 3.1216025556267869e+01 + 18 -1.8862623280672657e-02 -3.3402010907951640e-02 3.1000479299095243e-02 + 19 3.1843079640570080e-04 -2.3918627818763423e-04 1.7427252638513441e-03 + 20 -9.9760831209706009e-04 -1.0209184826753088e-03 3.6910972636601454e-04 + 21 -7.1566125273265527e+01 -8.1615678329920812e+01 2.2589561408339878e+02 + 22 -1.0808835729977487e+02 -2.6193787235943859e+01 -1.6957904943161384e+02 + 23 1.7964455474779510e+02 1.0782097695276961e+02 -5.6305786479140700e+01 24 3.6591406576585001e+01 -2.1181587621785556e+02 1.1218301872572404e+02 25 -1.4851489147738829e+02 2.3907118122949107e+01 -1.2485634873166315e+02 26 1.1191129453598201e+02 1.8789774664223359e+02 1.2650137204319886e+01 + 27 5.1810388677546058e+01 -2.2705458321213791e+02 9.0849111082069683e+01 + 28 -1.8041307121444072e+02 7.7534042932772934e+01 -1.2206956760706599e+02 + 29 1.2861057254925004e+02 1.4952711274394565e+02 3.1216025556267869e+01 run_vdwl: 146.141836987454 run_coul: 0 run_stress: ! |2- 6.2607988552877578e+02 6.7186280241273096e+02 4.8484819691920609e+02 -3.1994902849391821e+02 -2.8454539240635299e+01 1.2292176520346769e+02 run_forces: ! |2 - 21 -9.9360372198460070e+00 -1.2017932968052305e+01 3.8871041034331796e+01 - 22 -1.8317762813232619e+01 -4.4399941394322759e+00 -2.9440618398390594e+01 - 23 2.8242493946263711e+01 1.6470734211867914e+01 -9.4179972623790267e+00 - 19 2.5526682113820960e-04 -2.4264461640287623e-04 1.6746264185020616e-03 - 18 -1.8062194307514216e-02 -3.1579322126553462e-02 2.9610641532920361e-02 - 20 -8.8300470711392097e-04 -9.1308556306666610e-04 3.5978614842012722e-04 - 28 -2.5472496456851680e+01 1.1754691498741272e+01 -1.7174782055443067e+01 + 1 1.2964030026503499e+01 8.0892417983392860e+01 6.0323171805698586e+01 + 2 1.8550226578809266e+01 1.4016238769007140e+01 -2.2757523569074309e+01 + 3 -2.4823726947100783e+02 1.0508771501194346e+02 8.6172357110011120e+01 4 -8.6006925534652421e+00 3.1744203980427432e+00 -6.2092172202266447e+00 + 5 -1.7308376123887230e+00 -2.5575751550228349e+00 1.0273464025428190e+01 + 6 1.1683391960947706e+02 -9.8726695183085397e+01 -1.4208735499091139e+02 + 7 3.8041613300899502e+00 -1.0704960296538383e+01 -4.2399902752909654e+01 + 8 -1.9935814763091376e+01 1.9886801199499324e+01 5.5348117494317826e+01 + 9 1.1205804510458954e+01 1.3198927444631410e+01 4.9879829976468997e+01 10 6.4812484185184985e+01 -7.6374994239094534e+01 -7.5660079469021809e+01 11 -6.2988689622844021e+00 -8.0952569922471049e+00 -1.6391410763300943e+01 12 1.4369424941840268e+01 1.2193286907138495e+01 -8.2527851277097728e+00 + 13 7.3377072945505901e+00 -2.7955027633737624e+00 -1.0299065873202272e-01 14 -2.7952431412531218e+00 4.3888485932889676e-01 -7.1101001485813109e+00 - 3 -2.4823726947100783e+02 1.0508771501194346e+02 8.6172357110011120e+01 - 6 1.1683391960947706e+02 -9.8726695183085397e+01 -1.4208735499091139e+02 - 7 3.8041613300899502e+00 -1.0704960296538383e+01 -4.2399902752909654e+01 15 -3.9779897784867790e-01 8.1106017381646627e+00 3.0711122407595379e+00 - 8 -1.9935814763091376e+01 1.9886801199499324e+01 5.5348117494317826e+01 - 9 1.1205804510458954e+01 1.3198927444631410e+01 4.9879829976468997e+01 16 5.2787469038597280e+01 -6.7733534943232669e+01 1.5088280949220392e+01 17 -1.4633179608614546e+01 1.0014131160474449e+01 4.0800233262287627e+01 - 5 -1.7308376123887230e+00 -2.5575751550228349e+00 1.0273464025428190e+01 - 13 7.3377072945505901e+00 -2.7955027633737624e+00 -1.0299065873202272e-01 - 2 1.8550226578809266e+01 1.4016238769007140e+01 -2.2757523569074309e+01 - 1 1.2964030026503499e+01 8.0892417983392860e+01 6.0323171805698586e+01 - 27 3.4725392000145359e+00 -3.8995311241163883e+01 1.1703192201614458e+01 - 29 2.2007778142526295e+01 2.7247233468088044e+01 5.4673570898110109e+00 + 18 -1.8062194307514216e-02 -3.1579322126553462e-02 2.9610641532920361e-02 + 19 2.5526682113820960e-04 -2.4264461640287623e-04 1.6746264185020616e-03 + 20 -8.8300470711392097e-04 -9.1308556306666610e-04 3.5978614842012722e-04 + 21 -9.9360372198460070e+00 -1.2017932968052305e+01 3.8871041034331796e+01 + 22 -1.8317762813232619e+01 -4.4399941394322759e+00 -2.9440618398390594e+01 + 23 2.8242493946263711e+01 1.6470734211867914e+01 -9.4179972623790267e+00 24 1.2413322573750337e+01 -3.6423454531495011e+01 2.3794740530518389e+01 25 -3.0031409430564317e+01 5.3796477034973407e+00 -2.5778433763492661e+01 26 1.7604739564575269e+01 3.1032215151226218e+01 1.9586534056054055e+00 + 27 3.4725392000145359e+00 -3.8995311241163883e+01 1.1703192201614458e+01 + 28 -2.5472496456851680e+01 1.1754691498741272e+01 -1.7174782055443067e+01 + 29 2.2007778142526295e+01 2.7247233468088044e+01 5.4673570898110109e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml index c97191349a..3b4a4b9eb8 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 07:00:34 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -29,67 +29,67 @@ init_coul: -108.290049382542 init_stress: ! |2- 2.1552748494143407e+03 2.1550005644561579e+03 4.6251072425283146e+03 -7.5355306177303589e+02 1.7781989272135156e+01 6.7159660215275790e+02 init_forces: ! |2 - 21 -6.9215659554334977e+01 -7.7511296769634924e+01 2.1556953523528469e+02 - 22 -1.0638952742066191e+02 -2.6283851501000882e+01 -1.6297707293107939e+02 - 23 1.7499714615776676e+02 1.0435244761316835e+02 -5.2085875675213906e+01 - 19 1.5894450913192535e+00 -1.2216531487180577e+00 5.9292303318070694e+00 - 18 1.3184349465530689e+00 6.3735815596750731e+00 -9.7008446253827323e+00 - 20 -3.1781210197634144e+00 -4.1931981403749168e+00 4.5899298761921337e+00 - 28 -1.7529971979703151e+02 7.2819913213128288e+01 -1.1821539358587464e+02 + 1 -2.1240680858757980e+01 2.6924580497776242e+02 3.3337391183700015e+02 + 2 1.5827038431198102e+02 1.2721684776983366e+02 -1.8783882959309096e+02 + 3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02 4 -7.8195539839911401e+00 2.1451967639942007e+00 -5.9041143405357257e+00 + 5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01 + 6 -8.2984577531766411e+02 9.6016197551913990e+02 1.1479153327706340e+03 + 7 5.7788588170532613e+01 -3.3549431774645046e+02 -1.7142845390566251e+03 + 8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02 + 9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02 10 5.3089511229362836e+02 -6.0998478570024906e+02 -1.8376190076903140e+02 11 -3.3238590733045958e+00 -4.6632932793876298e+00 -1.0104878957733527e+01 12 2.0850417000995467e+01 9.8416435502946538e+00 -6.6215990494256651e+00 + 13 8.0016598659460936e+00 -3.0546793164389308e+00 -3.3337320829396411e-01 14 -4.5400612278646033e+00 1.2559013087392419e+00 -8.8240067209825384e+00 - 3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02 - 6 -8.2984577531766411e+02 9.6016197551913990e+02 1.1479153327706340e+03 - 7 5.7788588170532613e+01 -3.3549431774645046e+02 -1.7142845390566251e+03 15 9.5433608174047738e-02 8.4272717006361813e+00 1.9677911562566046e+00 - 8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02 - 9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02 16 4.6221420999065413e+02 -3.3099602775272331e+02 -1.1865840863579310e+03 17 -4.5573955013300304e+02 3.2078047806044873e+02 1.1988141080187684e+03 - 5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01 - 13 8.0016598659460936e+00 -3.0546793164389308e+00 -3.3337320829396411e-01 - 2 1.5827038431198102e+02 1.2721684776983366e+02 -1.8783882959309096e+02 - 1 -2.1240680858757980e+01 2.6924580497776242e+02 3.3337391183700015e+02 - 27 4.8640279708056994e+01 -2.1561983683662956e+02 8.6562127166872585e+01 - 29 1.2695492725304132e+02 1.4275558335476956e+02 3.1862100795322899e+01 + 18 1.3184349465530689e+00 6.3735815596750731e+00 -9.7008446253827323e+00 + 19 1.5894450913192535e+00 -1.2216531487180577e+00 5.9292303318070694e+00 + 20 -3.1781210197634144e+00 -4.1931981403749168e+00 4.5899298761921337e+00 + 21 -6.9215659554334977e+01 -7.7511296769634924e+01 2.1556953523528469e+02 + 22 -1.0638952742066191e+02 -2.6283851501000882e+01 -1.6297707293107939e+02 + 23 1.7499714615776676e+02 1.0435244761316835e+02 -5.2085875675213906e+01 24 3.4728879106050677e+01 -2.0074694112915739e+02 1.0772664689648188e+02 25 -1.4504060216431449e+02 2.0519799674986409e+01 -1.2092036015869704e+02 26 1.0971915276355787e+02 1.7984218778294471e+02 1.3122904242347737e+01 + 27 4.8640279708056994e+01 -2.1561983683662956e+02 8.6562127166872585e+01 + 28 -1.7529971979703151e+02 7.2819913213128288e+01 -1.1821539358587464e+02 + 29 1.2695492725304132e+02 1.4275558335476956e+02 3.1862100795322899e+01 run_vdwl: 147.093316474173 run_coul: -107.524969350146 run_stress: ! 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| atom full @@ -29,67 +29,67 @@ init_coul: -106.563707887087 init_stress: ! |2- 2.1132972930752935e+03 2.1373125533614921e+03 4.5481605230749637e+03 -7.8484201108008779e+02 9.7286425981734648e-01 6.6737572817429782e+02 init_forces: ! |2 - 21 -6.5360091501238529e+01 -7.8278928040812147e+01 2.0134614505577542e+02 - 22 -1.0152213483732581e+02 -2.3162061431317746e+01 -1.5307201788815834e+02 - 23 1.6675056301137354e+02 9.9022761747879841e+01 -4.8209278385746558e+01 - 19 7.6665737247785692e+00 1.6144632771629746e+00 1.5360946168966191e+01 - 18 1.6591716802566787e+00 8.8702196957738746e+00 -2.3611011954169133e+01 - 20 -9.4497642489124143e+00 -8.9840525627463421e+00 1.1764967605257389e+01 - 28 -1.6662994528688827e+02 6.9019404330712874e+01 -1.1270127644409283e+02 + 1 -1.8011913368392566e+01 2.7391547647847375e+02 3.2849546591873803e+02 + 2 1.5532218755343237e+02 1.2699142251358019e+02 -1.8405857262181613e+02 + 3 -1.3532579168820158e+02 -3.8721966506981141e+02 -1.4569406315406908e+02 4 -7.7504662347232323e+00 2.2522450605857687e+00 -5.7233386353518698e+00 + 5 -2.8208920276757881e+00 -3.0679331623992767e+00 1.2048559296295428e+01 + 6 -8.2907874248876374e+02 9.5897337970022954e+02 1.1439560657396773e+03 + 7 5.8045059981509311e+01 -3.3357788084005711e+02 -1.7093109688665156e+03 + 8 1.4293887361266005e+02 -1.0359047575418847e+02 4.0686713644200807e+02 + 9 8.0187388679116040e+01 7.8152807719836915e+01 3.4711444972624435e+02 10 5.3069027332049779e+02 -6.0955244472021559e+02 -1.8375207062041528e+02 11 -3.3464041261614224e+00 -4.5460034100300675e+00 -1.0075206517144567e+01 12 2.0836921056101801e+01 1.0484656228475551e+01 -7.4836587489490896e+00 + 13 7.4928772966881398e+00 -2.9347522475683743e+00 -3.6654955945074152e-01 14 -4.6429726497065325e+00 8.9837489788591784e-01 -8.4273042113887087e+00 - 3 -1.3532579168820158e+02 -3.8721966506981141e+02 -1.4569406315406908e+02 - 6 -8.2907874248876374e+02 9.5897337970022954e+02 1.1439560657396773e+03 - 7 5.8045059981509311e+01 -3.3357788084005711e+02 -1.7093109688665156e+03 15 -2.0888542509011077e-01 7.7091006308725110e+00 2.0727118706443028e+00 - 8 1.4293887361266005e+02 -1.0359047575418847e+02 4.0686713644200807e+02 - 9 8.0187388679116040e+01 7.8152807719836915e+01 3.4711444972624435e+02 16 4.6104690239389254e+02 -3.3230687177629176e+02 -1.1817306814502836e+03 17 -4.5376703937914488e+02 3.2160051732934272e+02 1.1932531250003317e+03 - 5 -2.8208920276757881e+00 -3.0679331623992767e+00 1.2048559296295428e+01 - 13 7.4928772966881398e+00 -2.9347522475683743e+00 -3.6654955945074152e-01 - 2 1.5532218755343237e+02 1.2699142251358019e+02 -1.8405857262181613e+02 - 1 -1.8011913368392566e+01 2.7391547647847375e+02 3.2849546591873803e+02 - 27 4.6364112435702893e+01 -2.0540113175488810e+02 8.3024621447653075e+01 - 29 1.2070793463535765e+02 1.3443766216040447e+02 3.1390940542732309e+01 + 18 1.6591716802566787e+00 8.8702196957738746e+00 -2.3611011954169133e+01 + 19 7.6665737247785692e+00 1.6144632771629746e+00 1.5360946168966191e+01 + 20 -9.4497642489124143e+00 -8.9840525627463421e+00 1.1764967605257389e+01 + 21 -6.5360091501238529e+01 -7.8278928040812147e+01 2.0134614505577542e+02 + 22 -1.0152213483732581e+02 -2.3162061431317746e+01 -1.5307201788815834e+02 + 23 1.6675056301137354e+02 9.9022761747879841e+01 -4.8209278385746558e+01 24 3.0177664437839759e+01 -1.9219176181715727e+02 9.7817796484856444e+01 25 -1.3671462408876198e+02 1.9443807127910269e+01 -1.1393861464896929e+02 26 1.0474316353177959e+02 1.7142766368835663e+02 1.3641682407340950e+01 + 27 4.6364112435702893e+01 -2.0540113175488810e+02 8.3024621447653075e+01 + 28 -1.6662994528688827e+02 6.9019404330712874e+01 -1.1270127644409283e+02 + 29 1.2070793463535765e+02 1.3443766216040447e+02 3.1390940542732309e+01 run_vdwl: 149.009117740838 run_coul: -90.3908387207222 run_stress: ! 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| atom full pair lj/charmm/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic @@ -34,67 +35,67 @@ init_coul: 225.821815126925 init_stress: ! |2- 2.1566082274410323e+03 2.1560465648122754e+03 4.6266523051625063e+03 -7.5506869800207198e+02 1.8228301145095919e+01 6.7620190480242991e+02 init_forces: ! |2 - 21 -6.9665242935814305e+01 -7.7245374732490475e+01 2.1699117181646335e+02 - 22 -1.0627535445821597e+02 -2.6762752156003636e+01 -1.6366208348697523e+02 - 23 1.7552270708629396e+02 1.0442578823914552e+02 -5.2822835302155191e+01 - 19 1.9902341896633087e+00 -7.2138938879966275e-01 5.5223707146970886e+00 - 18 3.5431973490691571e-01 4.7662102352229372e+00 -7.8521684007326487e+00 - 20 -2.9136043335401762e+00 -3.9877029489218612e+00 4.1255028953527644e+00 - 28 -1.7608382764129951e+02 7.3301762786387741e+01 -1.1852450858699228e+02 + 1 -2.0618574825745693e+01 2.6955779905742344e+02 3.3303986791407777e+02 + 2 1.5804320289307893e+02 1.2736070672672999e+02 -1.8761875318276793e+02 + 3 -1.3527534370855790e+02 -3.8712699678510739e+02 -1.4567473564586999e+02 4 -7.9523001611903004e+00 2.1529958675030305e+00 -5.8368703457146163e+00 + 5 -3.0582326251525678e+00 -3.3883809187242964e+00 1.2083017854050967e+01 + 6 -8.3040738433675847e+02 9.6005827771842110e+02 1.1483437807290293e+03 + 7 5.8120185167366188e+01 -3.3519870126857126e+02 -1.7141420770630143e+03 + 8 1.4294529110557448e+02 -1.0473948537024830e+02 4.0227440364265198e+02 + 9 8.0782664801292412e+01 7.9461689376462743e+01 3.5173823756192235e+02 10 5.3094587078352731e+02 -6.1005663210778175e+02 -1.8379407345475141e+02 11 -3.2540493431458959e+00 -4.8802287567485934e+00 -1.0222965269057227e+01 12 2.0387834328831694e+01 1.0150607877610161e+01 -6.4962459928870135e+00 + 13 8.0249444059283928e+00 -3.2177033800307635e+00 -3.2677699961950474e-01 14 -4.4397902319987192e+00 1.0429742975249610e+00 -8.8467622190598778e+00 - 3 -1.3527534370855790e+02 -3.8712699678510739e+02 -1.4567473564586999e+02 - 6 -8.3040738433675847e+02 9.6005827771842110e+02 1.1483437807290293e+03 - 7 5.8120185167366188e+01 -3.3519870126857126e+02 -1.7141420770630143e+03 15 1.4976795832801149e-01 8.2844558547581393e+00 2.0022158655719866e+00 - 8 1.4294529110557448e+02 -1.0473948537024830e+02 4.0227440364265198e+02 - 9 8.0782664801292412e+01 7.9461689376462743e+01 3.5173823756192235e+02 16 4.6252785751080251e+02 -3.3138887399586639e+02 -1.1873830415216378e+03 17 -4.5576456304071809e+02 3.2171257028869712e+02 1.1992024569228900e+03 - 5 -3.0582326251525678e+00 -3.3883809187242964e+00 1.2083017854050967e+01 - 13 8.0249444059283928e+00 -3.2177033800307635e+00 -3.2677699961950474e-01 - 2 1.5804320289307893e+02 1.2736070672672999e+02 -1.8761875318276793e+02 - 1 -2.0618574825745693e+01 2.6955779905742344e+02 3.3303986791407777e+02 - 27 4.9789629454245969e+01 -2.1702104505766846e+02 8.7170153066070696e+01 - 29 1.2668895346087699e+02 1.4371758145657193e+02 3.1331337070942034e+01 + 18 3.5431973490691571e-01 4.7662102352229372e+00 -7.8521684007326487e+00 + 19 1.9902341896633087e+00 -7.2138938879966275e-01 5.5223707146970886e+00 + 20 -2.9136043335401762e+00 -3.9877029489218612e+00 4.1255028953527644e+00 + 21 -6.9665242935814305e+01 -7.7245374732490475e+01 2.1699117181646335e+02 + 22 -1.0627535445821597e+02 -2.6762752156003636e+01 -1.6366208348697523e+02 + 23 1.7552270708629396e+02 1.0442578823914552e+02 -5.2822835302155191e+01 24 3.5023954889689705e+01 -2.0265342592658507e+02 1.0716468905394872e+02 25 -1.4546285134380796e+02 2.0973097167497066e+01 -1.2144543956699277e+02 26 1.0987370121553899e+02 1.8142217584359176e+02 1.3660131930560278e+01 + 27 4.9789629454245969e+01 -2.1702104505766846e+02 8.7170153066070696e+01 + 28 -1.7608382764129951e+02 7.3301762786387741e+01 -1.1852450858699228e+02 + 29 1.2668895346087699e+02 1.4371758145657193e+02 3.1331337070942034e+01 run_vdwl: 146.970429004051 run_coul: 231.547223073329 run_stress: ! |2- 6.0914868583355224e+02 6.3099174675511199e+02 4.5850515742081433e+02 -3.1002852431338994e+02 -2.9988864898490455e+01 1.3053552528291112e+02 run_forces: ! |2 - 21 -9.8191660743738822e+00 -9.2644161229915074e+00 3.5602735097878899e+01 - 22 -1.7981865291465141e+01 -5.1466118164720598e+00 -2.7099136568523761e+01 - 23 2.7159814795066108e+01 1.5032337048108387e+01 -7.6944543401414212e+00 - 19 2.4125207206834425e+00 -8.7927211713720499e-01 5.4233065485927945e+00 - 18 -6.3717682912635631e-01 4.7970852297088831e+00 -6.5668103376421083e+00 - 20 -2.7248763628994244e+00 -3.8904604034024199e+00 3.4619968272165651e+00 - 28 -2.4164731665143936e+01 9.4962630831560961e+00 -1.5922785886420032e+01 + 1 1.5318846122784146e+01 7.9282036136866253e+01 6.1573554867613048e+01 + 2 1.9396962626678739e+01 1.2345001382248773e+01 -2.5332919947055153e+01 + 3 -2.4626013508174745e+02 1.0353982156296955e+02 8.5144823476686938e+01 4 -8.8799791704657007e+00 3.3241583803105565e+00 -6.4497295970199575e+00 + 5 -2.3921298390339487e+00 -1.8640446620004008e+00 1.0409771151867107e+01 + 6 1.1514352236596542e+02 -9.9343283423942239e+01 -1.4128644510491168e+02 + 7 4.4121942388738020e+00 -1.0659283390330337e+01 -4.1672998318426281e+01 + 8 -1.9867783895866637e+01 2.2748958892753517e+01 5.6456514179741944e+01 + 9 1.3497118113636914e+01 6.1641779137290209e+00 5.3035388381960558e+01 10 6.4064111016710228e+01 -7.5531395853487993e+01 -7.5546928484831085e+01 11 -7.3191397189440250e+00 -6.8855082152501428e+00 -1.7097015836507254e+01 12 1.7331976857466412e+01 1.1587221956869117e+01 -6.6949825091441735e+00 + 13 7.3167729967205588e+00 -2.7360194029050513e+00 -4.0451257779563710e-01 14 -4.2029829453821117e+00 8.3858175804035184e-01 -7.1469625297628934e+00 - 3 -2.4626013508174745e+02 1.0353982156296955e+02 8.5144823476686938e+01 - 6 1.1514352236596542e+02 -9.9343283423942239e+01 -1.4128644510491168e+02 - 7 4.4121942388738020e+00 -1.0659283390330337e+01 -4.1672998318426281e+01 15 -2.3375248849778257e-01 7.7706176900785291e+00 2.0011128719802369e+00 - 8 -1.9867783895866637e+01 2.2748958892753517e+01 5.6456514179741944e+01 - 9 1.3497118113636914e+01 6.1641779137290209e+00 5.3035388381960558e+01 16 5.2778368335231271e+01 -6.8528202587235441e+01 1.3739543204418455e+01 17 -1.8300842424727513e+01 1.7606322005646781e+01 3.7169239313991639e+01 - 5 -2.3921298390339487e+00 -1.8640446620004008e+00 1.0409771151867107e+01 - 13 7.3167729967205588e+00 -2.7360194029050513e+00 -4.0451257779563710e-01 - 2 1.9396962626678739e+01 1.2345001382248773e+01 -2.5332919947055153e+01 - 1 1.5318846122784146e+01 7.9282036136866253e+01 6.1573554867613048e+01 - 27 2.2658957933007109e+00 -3.4112279099815822e+01 1.0080657200420177e+01 - 29 2.2535503192471925e+01 2.4638036606665924e+01 5.7706088802447679e+00 + 18 -6.3717682912635631e-01 4.7970852297088831e+00 -6.5668103376421083e+00 + 19 2.4125207206834425e+00 -8.7927211713720499e-01 5.4233065485927945e+00 + 20 -2.7248763628994244e+00 -3.8904604034024199e+00 3.4619968272165651e+00 + 21 -9.8191660743738822e+00 -9.2644161229915074e+00 3.5602735097878899e+01 + 22 -1.7981865291465141e+01 -5.1466118164720598e+00 -2.7099136568523761e+01 + 23 2.7159814795066108e+01 1.5032337048108387e+01 -7.6944543401414212e+00 24 1.1638945421480624e+01 -3.2222691242895301e+01 2.1229936633276676e+01 25 -2.9814604902083850e+01 3.4701650785544889e+00 -2.4986496030631489e+01 26 1.7326614092687471e+01 2.8422683612159716e+01 2.8029894329231881e+00 + 27 2.2658957933007109e+00 -3.4112279099815822e+01 1.0080657200420177e+01 + 28 -2.4164731665143936e+01 9.4962630831560961e+00 -1.5922785886420032e+01 + 29 2.2535503192471925e+01 2.4638036606665924e+01 5.7706088802447679e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml index aade25b3f8..89deaced59 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 07:33:05 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -35,67 +35,67 @@ init_coul: 114.131380823567 init_stress: ! |2- 2.1551140272812504e+03 2.1531297570613206e+03 4.6224268563911965e+03 -7.5399507260722862e+02 1.8659550350803705e+01 6.7753821057168352e+02 init_forces: ! |2 + 1 -2.1016380098012696e+01 2.6961785544415363e+02 3.3338429873670930e+02 + 2 1.5822912221682685e+02 1.2711045777722676e+02 -1.8785632340715500e+02 + 3 -1.3530170283056995e+02 -3.8713572094832284e+02 -1.4564908156184970e+02 + 4 -7.8363281242318532e+00 2.1760453917967384e+00 -5.9378543598471980e+00 + 5 -2.9416336101885459e+00 -3.3161143736214589e+00 1.2025305234312869e+01 + 6 -8.2993095825976957e+02 9.6044557813827294e+02 1.1474899699880373e+03 + 7 5.7828213165961117e+01 -3.3555019922784930e+02 -1.7136025103664492e+03 8 1.4278724066210617e+02 -1.0530389674473589e+02 4.0279744758115459e+02 + 9 8.0982805400247386e+01 7.9758825798340084e+01 3.5169424199849755e+02 10 5.3091482799370613e+02 -6.0996230947065999e+02 -1.8384019719467690e+02 11 -3.3126808044852738e+00 -4.7549666484690603e+00 -1.0302167501364080e+01 12 2.0709158583527554e+01 9.7697681416107756e+00 -6.3353098628908633e+00 13 7.9282234983794693e+00 -3.1210246424041657e+00 -3.4426007977108020e-01 14 -4.5709574465932956e+00 1.1642596387323427e+00 -8.8700618065827594e+00 + 15 5.3785704119046755e-02 8.3655513277991389e+00 1.9471295218074309e+00 + 16 4.6240562708260518e+02 -3.3111360895737414e+02 -1.1870498729677690e+03 + 17 -4.5579534038030658e+02 3.2144019256829694e+02 1.1985160106885860e+03 + 18 7.8833406006976570e-01 6.0999554217153324e+00 -8.9955878437719345e+00 + 19 1.8462848548496744e+00 -1.3982661737828121e+00 6.2353856121401599e+00 + 20 -3.1298222292301778e+00 -4.5665453484532526e+00 4.7511035833251984e+00 21 -6.9535720255280793e+01 -7.6484212394601940e+01 2.1607515798320259e+02 22 -1.0635913142430555e+02 -2.7019987596275691e+01 -1.6313649106658050e+02 23 1.7538864948938524e+02 1.0405353909017605e+02 -5.2357140364680596e+01 - 2 1.5822912221682685e+02 1.2711045777722676e+02 -1.8785632340715500e+02 - 3 -1.3530170283056995e+02 -3.8713572094832284e+02 -1.4564908156184970e+02 - 4 -7.8363281242318532e+00 2.1760453917967384e+00 -5.9378543598471980e+00 - 6 -8.2993095825976957e+02 9.6044557813827294e+02 1.1474899699880373e+03 - 7 5.7828213165961117e+01 -3.3555019922784930e+02 -1.7136025103664492e+03 - 19 1.8462848548496744e+00 -1.3982661737828121e+00 6.2353856121401599e+00 - 15 5.3785704119046755e-02 8.3655513277991389e+00 1.9471295218074309e+00 - 18 7.8833406006976570e-01 6.0999554217153324e+00 -8.9955878437719345e+00 - 20 -3.1298222292301778e+00 -4.5665453484532526e+00 4.7511035833251984e+00 - 9 8.0982805400247386e+01 7.9758825798340084e+01 3.5169424199849755e+02 + 24 3.4875008525090493e+01 -2.0109952848851719e+02 1.0666644886914276e+02 + 25 -1.4529091346974053e+02 2.0347045640760442e+01 -1.2117180399004899e+02 + 26 1.0979686554192227e+02 1.8056746591910121e+02 1.3863047289619434e+01 27 4.9268791156186467e+01 -2.1540598686099841e+02 8.6345383147942030e+01 28 -1.7572634950721937e+02 7.2424827220244183e+01 -1.1807149076862123e+02 29 1.2694498050495100e+02 1.4289100035784023e+02 3.1729222907581573e+01 - 16 4.6240562708260518e+02 -3.3111360895737414e+02 -1.1870498729677690e+03 - 17 -4.5579534038030658e+02 3.2144019256829694e+02 1.1985160106885860e+03 - 1 -2.1016380098012696e+01 2.6961785544415363e+02 3.3338429873670930e+02 - 5 -2.9416336101885459e+00 -3.3161143736214589e+00 1.2025305234312869e+01 - 25 -1.4529091346974053e+02 2.0347045640760442e+01 -1.2117180399004899e+02 - 24 3.4875008525090493e+01 -2.0109952848851719e+02 1.0666644886914276e+02 - 26 1.0979686554192227e+02 1.8056746591910121e+02 1.3863047289619434e+01 run_vdwl: 147.043776354413 run_coul: 120.8001336586 run_stress: ! |2- 6.0714663732455847e+02 6.2725635024897929e+02 4.5374173505793243e+02 -3.0771637435262659e+02 -2.8793288214453245e+01 1.3172686539751524e+02 run_forces: ! |2 + 1 1.4901689497002673e+01 7.9362943043807562e+01 6.1758300172742871e+01 + 2 1.9582049295544049e+01 1.2033717464596441e+01 -2.5527893246658085e+01 + 3 -2.4595995274306111e+02 1.0320599115625998e+02 8.5016527839149120e+01 + 4 -8.7666850222795709e+00 3.3307143092276532e+00 -6.5800981227645350e+00 + 5 -2.2550238900574606e+00 -1.8189558045057175e+00 1.0381639740922882e+01 + 6 1.1566144772418748e+02 -9.8961452276409219e+01 -1.4206288460675808e+02 + 7 4.0310101760712618e+00 -1.0796608823311569e+01 -4.1053737256776316e+01 8 -2.0278669575384164e+01 2.2416739720380750e+01 5.7007587841926366e+01 + 9 1.3831275751679584e+01 6.3233091137430222e+00 5.3125632481524498e+01 10 6.4034493545834522e+01 -7.5459379892522009e+01 -7.5613081952827940e+01 11 -7.3900443422452895e+00 -6.7494602793513412e+00 -1.7185400273734476e+01 12 1.7678277368693390e+01 1.1269091689483144e+01 -6.5110753356592701e+00 13 7.2168896746806110e+00 -2.6444828106073990e+00 -4.2612461496077447e-01 14 -4.3479906208348362e+00 9.4719521998375111e-01 -7.1776577509678638e+00 + 15 -3.2415898288956818e-01 7.8105564987591878e+00 1.9327777250212246e+00 + 16 5.2553219908630844e+01 -6.8222989365710632e+01 1.4027040597925742e+01 + 17 -1.8352933937800863e+01 1.7361841967356249e+01 3.6403387946531019e+01 + 18 -2.7788331281660261e-01 6.3931124445056247e+00 -7.3568516246360884e+00 + 19 2.2961494163672729e+00 -1.7083532799577157e+00 5.9508356507753817e+00 + 20 -2.9296182744834875e+00 -4.5612268259720796e+00 3.9549262882923650e+00 21 -9.6780982404581639e+00 -8.5051107638770294e+00 3.4792566443434403e+01 22 -1.8186664032920348e+01 -5.4051689653752444e+00 -2.6632304684934020e+01 23 2.7110232310369650e+01 1.4702213669044736e+01 -7.2378949155518617e+00 - 2 1.9582049295544049e+01 1.2033717464596441e+01 -2.5527893246658085e+01 - 3 -2.4595995274306111e+02 1.0320599115625998e+02 8.5016527839149120e+01 - 4 -8.7666850222795709e+00 3.3307143092276532e+00 -6.5800981227645350e+00 - 6 1.1566144772418748e+02 -9.8961452276409219e+01 -1.4206288460675808e+02 - 7 4.0310101760712618e+00 -1.0796608823311569e+01 -4.1053737256776316e+01 - 19 2.2961494163672729e+00 -1.7083532799577157e+00 5.9508356507753817e+00 - 15 -3.2415898288956818e-01 7.8105564987591878e+00 1.9327777250212246e+00 - 18 -2.7788331281660261e-01 6.3931124445056247e+00 -7.3568516246360884e+00 - 20 -2.9296182744834875e+00 -4.5612268259720796e+00 3.9549262882923650e+00 - 9 1.3831275751679584e+01 6.3233091137430222e+00 5.3125632481524498e+01 + 24 1.1387747553146534e+01 -3.0705432102675168e+01 2.0564397762222427e+01 + 25 -2.9706818756014833e+01 2.8110986385072838e+00 -2.4644099460850164e+01 + 26 1.7395573933239262e+01 2.7712408754881206e+01 3.1227835707147404e+00 27 1.6512708481313663e+00 -3.2507870515337615e+01 9.2893136573735475e+00 28 -2.3920411895363195e+01 8.5646513497662067e+00 -1.5561037429156526e+01 29 2.3043626623030995e+01 2.3800906665309942e+01 6.2424235576793725e+00 - 16 5.2553219908630844e+01 -6.8222989365710632e+01 1.4027040597925742e+01 - 17 -1.8352933937800863e+01 1.7361841967356249e+01 3.6403387946531019e+01 - 1 1.4901689497002673e+01 7.9362943043807562e+01 6.1758300172742871e+01 - 5 -2.2550238900574606e+00 -1.8189558045057175e+00 1.0381639740922882e+01 - 25 -2.9706818756014833e+01 2.8110986385072838e+00 -2.4644099460850164e+01 - 24 1.1387747553146534e+01 -3.0705432102675168e+01 2.0564397762222427e+01 - 26 1.7395573933239262e+01 2.7712408754881206e+01 3.1227835707147404e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml index 9358565f09..f90ad83d25 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml @@ -1,10 +1,11 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 07:24:13 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 epsilon: 5e-13 prerequisites: ! | atom full pair lj/charmm/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic @@ -34,67 +35,67 @@ init_coul: 225.821851347828 init_stress: ! |2- 2.1566082477037544e+03 2.1560465705683437e+03 4.6266523185871292e+03 -7.5506869470747893e+02 1.8228310640240899e+01 6.7620190889309049e+02 init_forces: ! |2 - 21 -6.9665243307735707e+01 -7.7245374167664266e+01 2.1699117238671283e+02 - 22 -1.0627535715937896e+02 -2.6762753812182048e+01 -1.6366208512284021e+02 - 23 1.7552271027890595e+02 1.0442578941413250e+02 -5.2822834417408913e+01 - 19 1.9902321875168241e+00 -7.2139080727842841e-01 5.5223705829260590e+00 - 18 3.5432028581432073e-01 4.7662101903497645e+00 -7.8521692670502947e+00 - 20 -2.9136025119292732e+00 -3.9877017530039880e+00 4.1255039841777368e+00 - 28 -1.7608383035284197e+02 7.3301761851485111e+01 -1.1852450980305292e+02 + 1 -2.0618576329715882e+01 2.6955779863506183e+02 3.3303986612246177e+02 + 2 1.5804320239294523e+02 1.2736070599415305e+02 -1.8761875184461772e+02 + 3 -1.3527534359989338e+02 -3.8712699690043149e+02 -1.4567473577039485e+02 4 -7.9523001646064291e+00 2.1529963301924471e+00 -5.8368701554806615e+00 + 5 -3.0582324573439124e+00 -3.3883799712367040e+00 1.2083018089179465e+01 + 6 -8.3040738479261961e+02 9.6005827866151799e+02 1.1483437789333398e+03 + 7 5.8120184369752721e+01 -3.3519870131481525e+02 -1.7141420791246412e+03 + 8 1.4294529037600086e+02 -1.0473948563496474e+02 4.0227440568419655e+02 + 9 8.0782666599876720e+01 7.9461688785559645e+01 3.5173823946074668e+02 10 5.3094587090036543e+02 -6.1005663167117950e+02 -1.8379407406291628e+02 11 -3.2540494575394381e+00 -4.8802280554524984e+00 -1.0222965165012445e+01 12 2.0387834497588738e+01 1.0150607935528891e+01 -6.4962468964832585e+00 + 13 8.0249444857702752e+00 -3.2177035129569806e+00 -3.2677686930491739e-01 14 -4.4397903764095217e+00 1.0429741769947383e+00 -8.8467620770238415e+00 - 3 -1.3527534359989338e+02 -3.8712699690043149e+02 -1.4567473577039485e+02 - 6 -8.3040738479261961e+02 9.6005827866151799e+02 1.1483437789333398e+03 - 7 5.8120184369752721e+01 -3.3519870131481525e+02 -1.7141420791246412e+03 15 1.4976790740266646e-01 8.2844555629275103e+00 2.0022164608479041e+00 - 8 1.4294529037600086e+02 -1.0473948563496474e+02 4.0227440568419655e+02 - 9 8.0782666599876720e+01 7.9461688785559645e+01 3.5173823946074668e+02 16 4.6252785870571785e+02 -3.3138887519315688e+02 -1.1873830411971419e+03 17 -4.5576456327344476e+02 3.2171257054896296e+02 1.1992024568604531e+03 - 5 -3.0582324573439124e+00 -3.3883799712367040e+00 1.2083018089179465e+01 - 13 8.0249444857702752e+00 -3.2177035129569806e+00 -3.2677686930491739e-01 - 2 1.5804320239294523e+02 1.2736070599415305e+02 -1.8761875184461772e+02 - 1 -2.0618576329715882e+01 2.6955779863506183e+02 3.3303986612246177e+02 - 27 4.9789629338882591e+01 -2.1702104489195116e+02 8.7170152872148577e+01 - 29 1.2668895608425100e+02 1.4371758196584054e+02 3.1331338576767038e+01 + 18 3.5432028581432073e-01 4.7662101903497645e+00 -7.8521692670502947e+00 + 19 1.9902321875168241e+00 -7.2139080727842841e-01 5.5223705829260590e+00 + 20 -2.9136025119292732e+00 -3.9877017530039880e+00 4.1255039841777368e+00 + 21 -6.9665243307735707e+01 -7.7245374167664266e+01 2.1699117238671283e+02 + 22 -1.0627535715937896e+02 -2.6762753812182048e+01 -1.6366208512284021e+02 + 23 1.7552271027890595e+02 1.0442578941413250e+02 -5.2822834417408913e+01 24 3.5023955186074303e+01 -2.0265342553456424e+02 1.0716468860726903e+02 25 -1.4546285331946163e+02 2.0973095870198506e+01 -1.2144544041238520e+02 26 1.0987370350605504e+02 1.8142217729793299e+02 1.3660133564527756e+01 + 27 4.9789629338882591e+01 -2.1702104489195116e+02 8.7170152872148577e+01 + 28 -1.7608383035284197e+02 7.3301761851485111e+01 -1.1852450980305292e+02 + 29 1.2668895608425100e+02 1.4371758196584054e+02 3.1331338576767038e+01 run_vdwl: 146.970428550859 run_coul: 231.547229122181 run_stress: ! |2- 6.0914869625175493e+02 6.3099173882592959e+02 4.5850514936740979e+02 -3.1002851479683875e+02 -2.9988861801303777e+01 1.3053553001153833e+02 run_forces: ! |2 - 21 -9.8191665437368503e+00 -9.2644149677025247e+00 3.5602735153447462e+01 - 22 -1.7981866451948409e+01 -5.1466129909329492e+00 -2.7099137180729258e+01 - 23 2.7159816406359141e+01 1.5032337345346214e+01 -7.6944538058697152e+00 - 19 2.4125187250034315e+00 -8.7927379109343828e-01 5.4233063603242204e+00 - 18 -6.3717628857406194e-01 4.7970851570438056e+00 -6.5668113725744455e+00 - 20 -2.7248745150975320e+00 -3.8904592977149006e+00 3.4619977969996802e+00 - 28 -2.4164733159739395e+01 9.4962621407073975e+00 -1.5922786483795804e+01 + 1 1.5318845015613133e+01 7.9282035518233755e+01 6.1573554194174804e+01 + 2 1.9396961957636936e+01 1.2345000771165349e+01 -2.5332918485221477e+01 + 3 -2.4626013487752948e+02 1.0353982092730607e+02 8.5144823240682257e+01 4 -8.8799795062002786e+00 3.3241590535278189e+00 -6.4497294593410652e+00 + 5 -2.3921296436671118e+00 -1.8640436723589162e+00 1.0409771584665240e+01 + 6 1.1514352702606354e+02 -9.9343286724221088e+01 -1.4128644844359440e+02 + 7 4.4121937861445062e+00 -1.0659282218566750e+01 -4.1672994745356952e+01 + 8 -1.9867788053020071e+01 2.2748961127880438e+01 5.6456513911125221e+01 + 9 1.3497119289171929e+01 6.1641764448035072e+00 5.3035389155856542e+01 10 6.4064110893437459e+01 -7.5531395248562106e+01 -7.5546928140878578e+01 11 -7.3191398561235221e+00 -6.8855076682705514e+00 -1.7097015930804318e+01 12 1.7331977565835931e+01 1.1587221600961438e+01 -6.6949835780119562e+00 + 13 7.3167731484986946e+00 -2.7360195519736314e+00 -4.0451246068408414e-01 14 -4.2029830220428801e+00 8.3858162563415783e-01 -7.1469624624951251e+00 - 3 -2.4626013487752948e+02 1.0353982092730607e+02 8.5144823240682257e+01 - 6 1.1514352702606354e+02 -9.9343286724221088e+01 -1.4128644844359440e+02 - 7 4.4121937861445062e+00 -1.0659282218566750e+01 -4.1672994745356952e+01 15 -2.3375280743648877e-01 7.7706173472191979e+00 2.0011134834750193e+00 - 8 -1.9867788053020071e+01 2.2748961127880438e+01 5.6456513911125221e+01 - 9 1.3497119289171929e+01 6.1641764448035072e+00 5.3035389155856542e+01 16 5.2778367253903184e+01 -6.8528201447251220e+01 1.3739546884116592e+01 17 -1.8300840901681177e+01 1.7606322913242291e+01 3.7169234134596515e+01 - 5 -2.3921296436671118e+00 -1.8640436723589162e+00 1.0409771584665240e+01 - 13 7.3167731484986946e+00 -2.7360195519736314e+00 -4.0451246068408414e-01 - 2 1.9396961957636936e+01 1.2345000771165349e+01 -2.5332918485221477e+01 - 1 1.5318845015613133e+01 7.9282035518233755e+01 6.1573554194174804e+01 - 27 2.2658952132855354e+00 -3.4112278499734508e+01 1.0080656809842090e+01 - 29 2.2535504427890473e+01 2.4638036424255674e+01 5.7706100623750975e+00 + 18 -6.3717628857406194e-01 4.7970851570438056e+00 -6.5668113725744455e+00 + 19 2.4125187250034315e+00 -8.7927379109343828e-01 5.4233063603242204e+00 + 20 -2.7248745150975320e+00 -3.8904592977149006e+00 3.4619977969996802e+00 + 21 -9.8191665437368503e+00 -9.2644149677025247e+00 3.5602735153447462e+01 + 22 -1.7981866451948409e+01 -5.1466129909329492e+00 -2.7099137180729258e+01 + 23 2.7159816406359141e+01 1.5032337345346214e+01 -7.6944538058697152e+00 24 1.1638945306995451e+01 -3.2222690401249281e+01 2.1229935434748501e+01 25 -2.9814605699538674e+01 3.4701639693735968e+00 -2.4986496346643086e+01 26 1.7326615310496610e+01 2.8422684112931258e+01 2.8029906895710659e+00 + 27 2.2658952132855354e+00 -3.4112278499734508e+01 1.0080656809842090e+01 + 28 -2.4164733159739395e+01 9.4962621407073975e+00 -1.5922786483795804e+01 + 29 2.2535504427890473e+01 2.4638036424255674e+01 5.7706100623750975e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml index 61dc529ffd..f098513336 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 07:04:46 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -29,67 +29,67 @@ init_coul: -81.8332788948413 init_stress: ! |2- 2.1548579618746862e+03 2.1552552445801803e+03 4.6226577599537195e+03 -7.5607666485336358e+02 1.9373743496376896e+01 6.7668713401334730e+02 init_forces: ! |2 - 21 -6.9303195040223287e+01 -7.6603174218849801e+01 2.1551134313696960e+02 - 22 -1.0636935438517997e+02 -2.6896161469952546e+01 -1.6286242941798469e+02 - 23 1.7519671730999315e+02 1.0398129773946957e+02 -5.2130925123797120e+01 - 19 1.9077192917880768e+00 -1.2636122911622367e+00 6.3986843382903258e+00 - 18 8.5401593792832420e-01 6.0930898323086851e+00 -9.5465218949459913e+00 - 20 -3.2171172505121892e+00 -4.6398142061038508e+00 4.9737605570608290e+00 - 28 -1.7560470224833779e+02 7.2224321811604753e+01 -1.1795950384540764e+02 + 1 -2.1196542648459719e+01 2.6986816594819084e+02 3.3325872579579158e+02 + 2 1.5809931732880031e+02 1.2737640915262945e+02 -1.8752998402894767e+02 + 3 -1.3530800278961934e+02 -3.8713490270014057e+02 -1.4564508954722879e+02 4 -7.7730296127880676e+00 2.1755790940532291e+00 -5.9193606507136129e+00 + 5 -2.8674776375849631e+00 -3.3243079721574786e+00 1.2010359544201622e+01 + 6 -8.2999881071787479e+02 9.6090605753290038e+02 1.1470001414768378e+03 + 7 5.7732599879043164e+01 -3.3572395819804245e+02 -1.7136530388002725e+03 + 8 1.4301695901079930e+02 -1.0584559568586137e+02 4.0298372746564377e+02 + 9 8.0916752465094390e+01 8.0054608711409685e+01 3.5134268837710630e+02 10 5.3090040479288439e+02 -6.0994474428008243e+02 -1.8382121038288577e+02 11 -3.2800307261753350e+00 -4.7873456349691130e+00 -1.0277602616556770e+01 12 2.0495880699961084e+01 9.6998639410402632e+00 -6.4517075900404528e+00 + 13 7.9066879727987303e+00 -3.0430490097190899e+00 -3.4920312388348446e-01 14 -4.5707328004679590e+00 1.2162835651596668e+00 -8.8626232212739673e+00 - 3 -1.3530800278961934e+02 -3.8713490270014057e+02 -1.4564508954722879e+02 - 6 -8.2999881071787479e+02 9.6090605753290038e+02 1.1470001414768378e+03 - 7 5.7732599879043164e+01 -3.3572395819804245e+02 -1.7136530388002725e+03 15 1.0964859071356508e-02 8.4235840301067935e+00 1.9779660550845559e+00 - 8 1.4301695901079930e+02 -1.0584559568586137e+02 4.0298372746564377e+02 - 9 8.0916752465094390e+01 8.0054608711409685e+01 3.5134268837710630e+02 16 4.6242599693905549e+02 -3.3102282391749100e+02 -1.1865506814651417e+03 17 -4.5545958604352302e+02 3.2069042890994672e+02 1.1987208434582699e+03 - 5 -2.8674776375849631e+00 -3.3243079721574786e+00 1.2010359544201622e+01 - 13 7.9066879727987303e+00 -3.0430490097190899e+00 -3.4920312388348446e-01 - 2 1.5809931732880031e+02 1.2737640915262945e+02 -1.8752998402894767e+02 - 1 -2.1196542648459719e+01 2.6986816594819084e+02 3.3325872579579158e+02 - 27 4.9228931276512100e+01 -2.1477290997466739e+02 8.6128208087847014e+01 - 29 1.2681366777620973e+02 1.4256971961228845e+02 3.1806925095570197e+01 + 18 8.5401593792832420e-01 6.0930898323086851e+00 -9.5465218949459913e+00 + 19 1.9077192917880768e+00 -1.2636122911622367e+00 6.3986843382903258e+00 + 20 -3.2171172505121892e+00 -4.6398142061038508e+00 4.9737605570608290e+00 + 21 -6.9303195040223287e+01 -7.6603174218849801e+01 2.1551134313696960e+02 + 22 -1.0636935438517997e+02 -2.6896161469952546e+01 -1.6286242941798469e+02 + 23 1.7519671730999315e+02 1.0398129773946957e+02 -5.2130925123797120e+01 24 3.4656496486976984e+01 -2.0053398830884547e+02 1.0655572006031244e+02 25 -1.4503574271956697e+02 2.0093335357968112e+01 -1.2099094485037534e+02 26 1.0982121259339672e+02 1.8016364262896792e+02 1.3881733110469959e+01 + 27 4.9228931276512100e+01 -2.1477290997466739e+02 8.6128208087847014e+01 + 28 -1.7560470224833779e+02 7.2224321811604753e+01 -1.1795950384540764e+02 + 29 1.2681366777620973e+02 1.4256971961228845e+02 3.1806925095570197e+01 run_vdwl: 147.12292278395 run_coul: -74.6915019522078 run_stress: ! |2- 6.0712398692643421e+02 6.2916822545545722e+02 4.5370753073861300e+02 -3.0974045317767610e+02 -2.7978231115876788e+01 1.3098191331295374e+02 run_forces: ! |2 - 21 -9.3760049729652071e+00 -8.7025949402372902e+00 3.4165117726438503e+01 - 22 -1.8283489403401408e+01 -5.2738028319553809e+00 -2.6371952652109695e+01 - 23 2.6954576924807782e+01 1.4685367759575291e+01 -6.9629472131005841e+00 - 19 2.3573889007955318e+00 -1.5453202989747150e+00 6.1093730988733173e+00 - 18 -1.8572396559811857e-01 6.3674188967844119e+00 -7.9180659895253456e+00 - 20 -3.0232654668565111e+00 -4.6372505110417821e+00 4.1678172319201430e+00 - 28 -2.3852732105282829e+01 8.3255910357516161e+00 -1.5471913834940676e+01 + 1 1.4642385106623093e+01 7.9632876006293088e+01 6.1668039676610277e+01 + 2 1.9476078109802518e+01 1.2264917745439952e+01 -2.5213178366311432e+01 + 3 -2.4595703188898531e+02 1.0319756203047633e+02 8.5063024198438555e+01 4 -8.6984452583500751e+00 3.3219390551321775e+00 -6.5722330495112651e+00 + 5 -2.1731127714594782e+00 -1.8369154265934875e+00 1.0364140170250522e+01 + 6 1.1581673009750675e+02 -9.8676217606271834e+01 -1.4259755528204636e+02 + 7 3.8636137552235721e+00 -1.0908019170584268e+01 -4.1020037352656296e+01 + 8 -2.0318757997486646e+01 2.2064790269687450e+01 5.7117682705811255e+01 + 9 1.3796175688554445e+01 6.6507001266853756e+00 5.2810959812749104e+01 10 6.4100900683302541e+01 -7.5542463035782987e+01 -7.5586609877183832e+01 11 -7.3574728807596319e+00 -6.7901029297567055e+00 -1.7150320458081499e+01 12 1.7467601280644249e+01 1.1212388002290647e+01 -6.6568663037765115e+00 + 13 7.1995993347412846e+00 -2.5654206629285845e+00 -4.1943726429832473e-01 14 -4.3376605501038021e+00 1.0019317748614860e+00 -7.1673626922572637e+00 - 3 -2.4595703188898531e+02 1.0319756203047633e+02 8.5063024198438555e+01 - 6 1.1581673009750675e+02 -9.8676217606271834e+01 -1.4259755528204636e+02 - 7 3.8636137552235721e+00 -1.0908019170584268e+01 -4.1020037352656296e+01 15 -3.6296140721588305e-01 7.8680554289683107e+00 1.9716802034745051e+00 - 8 -2.0318757997486646e+01 2.2064790269687450e+01 5.7117682705811255e+01 - 9 1.3796175688554445e+01 6.6507001266853756e+00 5.2810959812749104e+01 16 5.2532411500903336e+01 -6.8094037412928145e+01 1.4591497058133163e+01 17 -1.7997040755524775e+01 1.6591471201203984e+01 3.6537600964320440e+01 - 5 -2.1731127714594782e+00 -1.8369154265934875e+00 1.0364140170250522e+01 - 13 7.1995993347412846e+00 -2.5654206629285845e+00 -4.1943726429832473e-01 - 2 1.9476078109802518e+01 1.2264917745439952e+01 -2.5213178366311432e+01 - 1 1.4642385106623093e+01 7.9632876006293088e+01 6.1668039676610277e+01 - 27 1.5819137950101556e+00 -3.1817124025057765e+01 9.0287143097764986e+00 - 29 2.2983762917046811e+01 2.3517384850295382e+01 6.3755269012178246e+00 + 18 -1.8572396559811857e-01 6.3674188967844119e+00 -7.9180659895253456e+00 + 19 2.3573889007955318e+00 -1.5453202989747150e+00 6.1093730988733173e+00 + 20 -3.0232654668565111e+00 -4.6372505110417821e+00 4.1678172319201430e+00 + 21 -9.3760049729652071e+00 -8.7025949402372902e+00 3.4165117726438503e+01 + 22 -1.8283489403401408e+01 -5.2738028319553809e+00 -2.6371952652109695e+01 + 23 2.6954576924807782e+01 1.4685367759575291e+01 -6.9629472131005841e+00 24 1.1144740931947064e+01 -3.0158118540595797e+01 2.0459423586004277e+01 25 -2.9510430920728709e+01 2.5039866978829473e+00 -2.4516774142608895e+01 26 1.7516251317809235e+01 2.7341006511380236e+01 3.1946568343895811e+00 + 27 1.5819137950101556e+00 -3.1817124025057765e+01 9.0287143097764986e+00 + 28 -2.3852732105282829e+01 8.3255910357516161e+00 -1.5471913834940676e+01 + 29 2.2983762917046811e+01 2.3517384850295382e+01 6.3755269012178246e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml index 9fc8b50fc6..cfd5f5ffb0 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml @@ -1,10 +1,11 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 08:15:17 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/charmmfsw/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic @@ -37,67 +38,67 @@ init_coul: 225.827180766312 init_stress: ! |2- 2.1566094937593384e+03 2.1560530990309508e+03 4.6266529212379801e+03 -7.5506782353342248e+02 1.8227021990638967e+01 6.7620037217275819e+02 init_forces: ! |2 - 21 -6.9665037751159531e+01 -7.7245640650607811e+01 2.1699095735249321e+02 - 22 -1.0627531127811677e+02 -2.6762765679339545e+01 -1.6366194291183760e+02 - 23 1.7552261337572088e+02 1.0442570448864844e+02 -5.2822754495524734e+01 - 19 1.9902689115450887e+00 -7.2139023298995053e-01 5.5224968213342418e+00 - 18 3.5418392431212775e-01 4.7666950088016655e+00 -7.8523501954113195e+00 - 20 -2.9136777875143332e+00 -3.9878092877774995e+00 4.1255852058273952e+00 - 28 -1.7608373894634312e+02 7.3301640361340901e+01 -1.1852441542581737e+02 + 1 -2.0618373626552401e+01 2.6955833573092627e+02 3.3303969396506022e+02 + 2 1.5804319717424897e+02 1.2736063822960941e+02 -1.8761878466627212e+02 + 3 -1.3527534338318793e+02 -3.8712699877774077e+02 -1.4567473528830732e+02 4 -7.9523020903170032e+00 2.1529962938615732e+00 -5.8368760819064258e+00 + 5 -3.0582454690551093e+00 -3.3883651472132241e+00 1.2083016198271880e+01 + 6 -8.3040735281876164e+02 9.6005818831612623e+02 1.1483437217100532e+03 + 7 5.8120183188995014e+01 -3.3519868008900056e+02 -1.7141419862873954e+03 + 8 1.4294525383401310e+02 -1.0473937760984009e+02 4.0227445991846616e+02 + 9 8.0782703429202101e+01 7.9461551296580339e+01 3.5173827121820989e+02 10 5.3094586501254332e+02 -6.1005662371375865e+02 -1.8379407904670273e+02 11 -3.2540713857234724e+00 -4.8802161146254646e+00 -1.0222990207903377e+01 12 2.0388091110930770e+01 1.0150742226451829e+01 -6.4963523985029319e+00 + 13 8.0249485710934128e+00 -3.2177002093689189e+00 -3.2678495197424434e-01 14 -4.4398052278519575e+00 1.0429913539528588e+00 -8.8467751198085232e+00 - 3 -1.3527534338318793e+02 -3.8712699877774077e+02 -1.4567473528830732e+02 - 6 -8.3040735281876164e+02 9.6005818831612623e+02 1.1483437217100532e+03 - 7 5.8120183188995014e+01 -3.3519868008900056e+02 -1.7141419862873954e+03 15 1.4978596256476259e-01 8.2844606394138740e+00 2.0021853425956473e+00 - 8 1.4294525383401310e+02 -1.0473937760984009e+02 4.0227445991846616e+02 - 9 8.0782703429202101e+01 7.9461551296580339e+01 3.5173827121820989e+02 16 4.6252783996473397e+02 -3.3138889872979098e+02 -1.1873829939554298e+03 17 -4.5576462057295754e+02 3.2171271687850162e+02 1.1992022991586828e+03 - 5 -3.0582454690551093e+00 -3.3883651472132241e+00 1.2083016198271880e+01 - 13 8.0249485710934128e+00 -3.2177002093689189e+00 -3.2678495197424434e-01 - 2 1.5804319717424897e+02 1.2736063822960941e+02 -1.8761878466627212e+02 - 1 -2.0618373626552401e+01 2.6955833573092627e+02 3.3303969396506022e+02 - 27 4.9789244657638250e+01 -2.1702149805292603e+02 8.7170399036639779e+01 - 29 1.2668889886115156e+02 1.4371742559187234e+02 3.1331337671189914e+01 + 18 3.5418392431212775e-01 4.7666950088016655e+00 -7.8523501954113195e+00 + 19 1.9902689115450887e+00 -7.2139023298995053e-01 5.5224968213342418e+00 + 20 -2.9136777875143332e+00 -3.9878092877774995e+00 4.1255852058273952e+00 + 21 -6.9665037751159531e+01 -7.7245640650607811e+01 2.1699095735249321e+02 + 22 -1.0627531127811677e+02 -2.6762765679339545e+01 -1.6366194291183760e+02 + 23 1.7552261337572088e+02 1.0442570448864844e+02 -5.2822754495524734e+01 24 3.5023928359069721e+01 -2.0265317738468417e+02 1.0716459705431049e+02 25 -1.4546277876487738e+02 2.0973027609541496e+01 -1.2144535851522171e+02 26 1.0987365276465498e+02 1.8142202765403476e+02 1.3660158894880757e+01 + 27 4.9789244657638250e+01 -2.1702149805292603e+02 8.7170399036639779e+01 + 28 -1.7608373894634312e+02 7.3301640361340901e+01 -1.1852441542581737e+02 + 29 1.2668889886115156e+02 1.4371742559187234e+02 3.1331337671189914e+01 run_vdwl: 146.984418782184 run_coul: 231.552718447771 run_stress: ! |2- 6.0915007856838156e+02 6.3099838824423102e+02 4.5850607554549310e+02 -3.1002755587228529e+02 -2.9990072405370924e+01 1.3053392942843757e+02 run_forces: ! |2 - 21 -9.8190004451258179e+00 -9.2647209839754137e+00 3.5602652792868142e+01 - 22 -1.7981853924556582e+01 -5.1466292474179509e+00 -2.7099080824449683e+01 - 23 2.7159792255320504e+01 1.5032297318008172e+01 -7.6944157996404696e+00 - 19 2.4125661259633855e+00 -8.7927489495834799e-01 5.4234307798268855e+00 - 18 -6.3733286099871089e-01 4.7975690998211729e+00 -6.5669661826136148e+00 - 20 -2.7249482919955481e+00 -3.8905672633229722e+00 3.4620649386386178e+00 - 28 -2.4164705442321125e+01 9.4961850732044546e+00 -1.5922742944628450e+01 + 1 1.5318997633012293e+01 7.9282470099947048e+01 6.1573393434443460e+01 + 2 1.9396999272425202e+01 1.2344971844181330e+01 -2.5333000837759226e+01 + 3 -2.4626005501506296e+02 1.0353984998006756e+02 8.5144829284640295e+01 4 -8.8799856259659204e+00 3.3241617300288668e+00 -6.4497351833339280e+00 + 5 -2.3921454141208414e+00 -1.8640281437312123e+00 1.0409774478944096e+01 + 6 1.1514346384921204e+02 -9.9343286537715102e+01 -1.4128641584477512e+02 + 7 4.4122093406572382e+00 -1.0659281597809141e+01 -4.1672980599867493e+01 + 8 -1.9867781402617986e+01 2.2749027849638232e+01 5.6456538922288530e+01 + 9 1.3497172957239414e+01 6.1640093294898106e+00 5.3035463862509943e+01 10 6.4064102255027365e+01 -7.5531370201594868e+01 -7.5546935814661325e+01 11 -7.3191636842038346e+00 -6.8854904578062648e+00 -1.7097042061708187e+01 12 1.7332228392863261e+01 1.1587346868424788e+01 -6.6950828934139412e+00 + 13 7.3167791822564405e+00 -2.7360169821442826e+00 -4.0452212374013435e-01 14 -4.2030077377596005e+00 8.3859907399272549e-01 -7.1469744464368024e+00 - 3 -2.4626005501506296e+02 1.0353984998006756e+02 8.5144829284640295e+01 - 6 1.1514346384921204e+02 -9.9343286537715102e+01 -1.4128641584477512e+02 - 7 4.4122093406572382e+00 -1.0659281597809141e+01 -4.1672980599867493e+01 15 -2.3373953646206069e-01 7.7706204798387661e+00 2.0010820558039732e+00 - 8 -1.9867781402617986e+01 2.2749027849638232e+01 5.6456538922288530e+01 - 9 1.3497172957239414e+01 6.1640093294898106e+00 5.3035463862509943e+01 16 5.2778367018314924e+01 -6.8528235621428024e+01 1.3739509534437326e+01 17 -1.8300930156419284e+01 1.7606503994603081e+01 3.7169152012489683e+01 - 5 -2.3921454141208414e+00 -1.8640281437312123e+00 1.0409774478944096e+01 - 13 7.3167791822564405e+00 -2.7360169821442826e+00 -4.0452212374013435e-01 - 2 1.9396999272425202e+01 1.2344971844181330e+01 -2.5333000837759226e+01 - 1 1.5318997633012293e+01 7.9282470099947048e+01 6.1573393434443460e+01 - 27 2.2655457281168090e+00 -3.4112829458217902e+01 1.0080954761238065e+01 - 29 2.2535478683856013e+01 2.4637922977176196e+01 5.7706045873779974e+00 + 18 -6.3733286099871089e-01 4.7975690998211729e+00 -6.5669661826136148e+00 + 19 2.4125661259633855e+00 -8.7927489495834799e-01 5.4234307798268855e+00 + 20 -2.7249482919955481e+00 -3.8905672633229722e+00 3.4620649386386178e+00 + 21 -9.8190004451258179e+00 -9.2647209839754137e+00 3.5602652792868142e+01 + 22 -1.7981853924556582e+01 -5.1466292474179509e+00 -2.7099080824449683e+01 + 23 2.7159792255320504e+01 1.5032297318008172e+01 -7.6944157996404696e+00 24 1.1638937100298360e+01 -3.2222558430587675e+01 2.1229903540337908e+01 25 -2.9814598104604816e+01 3.4701195764509549e+00 -2.4986476262046722e+01 26 1.7326607847651687e+01 2.8422634525836045e+01 2.8030168332301861e+00 + 27 2.2655457281168090e+00 -3.4112829458217902e+01 1.0080954761238065e+01 + 28 -2.4164705442321125e+01 9.4961850732044546e+00 -1.5922742944628450e+01 + 29 2.2535478683856013e+01 2.4637922977176196e+01 5.7706045873779974e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml index dcbe9fef32..e41f9acef1 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml @@ -1,10 +1,11 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 08:15:10 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 epsilon: 5e-13 prerequisites: ! | atom full pair lj/charmmfsw/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic @@ -34,67 +35,67 @@ init_coul: 225.827216988076 init_stress: ! |2- 2.1566095140225407e+03 2.1560531047871550e+03 4.6266529346629231e+03 -7.5506782023875098e+02 1.8227031486011814e+01 6.7620037626351427e+02 init_forces: ! |2 - 21 -6.9665038123089730e+01 -7.7245640085768130e+01 2.1699095792275619e+02 - 22 -1.0627531397934399e+02 -2.6762767335557303e+01 -1.6366194454774143e+02 - 23 1.7552261656840875e+02 1.0442570566366339e+02 -5.2822753610757431e+01 - 19 1.9902669093510341e+00 -7.2139165150241802e-01 5.5224966895600796e+00 - 18 3.5418447523262098e-01 4.7666949639274225e+00 -7.8523510617495518e+00 - 20 -2.9136759658601492e+00 -3.9878080918312104e+00 4.1255862946782385e+00 - 28 -1.7608374165795001e+02 7.3301639426416060e+01 -1.1852441664190688e+02 + 1 -2.0618375130558434e+01 2.6955833530855466e+02 3.3303969217340159e+02 + 2 1.5804319667410343e+02 1.2736063749701505e+02 -1.8761878332809007e+02 + 3 -1.3527534327452082e+02 -3.8712699889306765e+02 -1.4567473541283516e+02 4 -7.9523020937332145e+00 2.1529967565619841e+00 -5.8368758916679502e+00 + 5 -3.0582453012424673e+00 -3.3883641997031209e+00 1.2083016433405959e+01 + 6 -8.3040735327463381e+02 9.6005818925924541e+02 1.1483437199143220e+03 + 7 5.8120182391362604e+01 -3.3519868013524564e+02 -1.7141419883490710e+03 + 8 1.4294525310442253e+02 -1.0473937787456271e+02 4.0227446196005928e+02 + 9 8.0782705227829098e+01 7.9461550705663228e+01 3.5173827311707942e+02 10 5.3094586512938429e+02 -6.1005662327714640e+02 -1.8379407965488210e+02 11 -3.2540715001197329e+00 -4.8802154133127029e+00 -1.0222990103856123e+01 12 2.0388091279691828e+01 1.0150742284371928e+01 -6.4963533021206388e+00 + 13 8.0249486509371852e+00 -3.2177003422982953e+00 -3.2678482165656081e-01 14 -4.4398053722661910e+00 1.0429912334197720e+00 -8.8467749777691118e+00 - 3 -1.3527534327452082e+02 -3.8712699889306765e+02 -1.4567473541283516e+02 - 6 -8.3040735327463381e+02 9.6005818925924541e+02 1.1483437199143220e+03 - 7 5.8120182391362604e+01 -3.3519868013524564e+02 -1.7141419883490710e+03 15 1.4978591163820745e-01 8.2844603475763012e+00 2.0021859378857072e+00 - 8 1.4294525310442253e+02 -1.0473937787456271e+02 4.0227446196005928e+02 - 9 8.0782705227829098e+01 7.9461550705663228e+01 3.5173827311707942e+02 16 4.6252784115967779e+02 -3.3138889992711017e+02 -1.1873829936309260e+03 17 -4.5576462080568979e+02 3.2171271713877371e+02 1.1992022990962453e+03 - 5 -3.0582453012424673e+00 -3.3883641997031209e+00 1.2083016433405959e+01 - 13 8.0249486509371852e+00 -3.2177003422982953e+00 -3.2678482165656081e-01 - 2 1.5804319667410343e+02 1.2736063749701505e+02 -1.8761878332809007e+02 - 1 -2.0618375130558434e+01 2.6955833530855466e+02 3.3303969217340159e+02 - 27 4.9789244542272257e+01 -2.1702149788720484e+02 8.7170398842712999e+01 - 29 1.2668890148458790e+02 1.4371742610115308e+02 3.1331339177050701e+01 + 18 3.5418447523262098e-01 4.7666949639274225e+00 -7.8523510617495518e+00 + 19 1.9902669093510341e+00 -7.2139165150241802e-01 5.5224966895600796e+00 + 20 -2.9136759658601492e+00 -3.9878080918312104e+00 4.1255862946782385e+00 + 21 -6.9665038123089730e+01 -7.7245640085768130e+01 2.1699095792275619e+02 + 22 -1.0627531397934399e+02 -2.6762767335557303e+01 -1.6366194454774143e+02 + 23 1.7552261656840875e+02 1.0442570566366339e+02 -5.2822753610757431e+01 24 3.5023928655461376e+01 -2.0265317699265404e+02 1.0716459660762018e+02 25 -1.4546278074057798e+02 2.0973026312212113e+01 -1.2144535936063421e+02 26 1.0987365505522544e+02 1.8142202910841047e+02 1.3660160528887058e+01 + 27 4.9789244542272257e+01 -2.1702149788720484e+02 8.7170398842712999e+01 + 28 -1.7608374165795001e+02 7.3301639426416060e+01 -1.1852441664190688e+02 + 29 1.2668890148458790e+02 1.4371742610115308e+02 3.1331339177050701e+01 run_vdwl: 146.984418333719 run_coul: 231.552725961131 run_stress: ! |2- 6.0915008968811571e+02 6.3099838081275243e+02 4.5850607170133424e+02 -3.1002754682793403e+02 -2.9990069780615620e+01 1.3053393453920179e+02 run_forces: ! |2 - 21 -9.8190007373276114e+00 -9.2647198956789936e+00 3.5602652582750416e+01 - 22 -1.7981854995850391e+01 -5.1466303609713089e+00 -2.7099081350276776e+01 - 23 2.7159793746415861e+01 1.5032297555741883e+01 -7.6944152847992209e+00 - 19 2.4125640650501561e+00 -8.7927656747981853e-01 5.4234306831688412e+00 - 18 -6.3733187698960281e-01 4.7975693677488946e+00 -6.5669679631106268e+00 - 20 -2.7249464934230132e+00 -3.8905661747529630e+00 3.4620659708669037e+00 - 28 -2.4164706734321207e+01 9.4961842418766675e+00 -1.5922743500852999e+01 + 1 1.5318995910125460e+01 7.9282469634690031e+01 6.1573392699889702e+01 + 2 1.9396998539676865e+01 1.2344970897516079e+01 -2.5332999435007466e+01 + 3 -2.4626005477914342e+02 1.0353984934087974e+02 8.5144829036555933e+01 4 -8.8799860073584345e+00 3.3241623919790304e+00 -6.4497350519808929e+00 + 5 -2.3921452052382874e+00 -1.8640271537990853e+00 1.0409774877440578e+01 + 6 1.1514346823163386e+02 -9.9343289799744497e+01 -1.4128641892004165e+02 + 7 4.4122088674494888e+00 -1.0659280227837462e+01 -4.1672977065114083e+01 + 8 -1.9867785374340034e+01 2.2749029807824162e+01 5.6456538707386606e+01 + 9 1.3497174248527294e+01 6.1640073026156017e+00 5.3035464571236112e+01 10 6.4064102152186308e+01 -7.5531369637128918e+01 -7.5546935459095678e+01 11 -7.3191638508600736e+00 -6.8854898294001972e+00 -1.7097042144309583e+01 12 1.7332229235751768e+01 1.1587346258874572e+01 -6.6950839103949100e+00 + 13 7.3167793046676231e+00 -2.7360170830865727e+00 -4.0452201578913238e-01 14 -4.2030076856419818e+00 8.3859883187277029e-01 -7.1469744247797582e+00 - 3 -2.4626005477914342e+02 1.0353984934087974e+02 8.5144829036555933e+01 - 6 1.1514346823163386e+02 -9.9343289799744497e+01 -1.4128641892004165e+02 - 7 4.4122088674494888e+00 -1.0659280227837462e+01 -4.1672977065114083e+01 15 -2.3373989937748721e-01 7.7706202291388324e+00 2.0010826243313318e+00 - 8 -1.9867785374340034e+01 2.2749029807824162e+01 5.6456538707386606e+01 - 9 1.3497174248527294e+01 6.1640073026156017e+00 5.3035464571236112e+01 16 5.2778365701162542e+01 -6.8528234397569662e+01 1.3739513472082363e+01 17 -1.8300929035647204e+01 1.7606505158419548e+01 3.7169146794031612e+01 - 5 -2.3921452052382874e+00 -1.8640271537990853e+00 1.0409774877440578e+01 - 13 7.3167793046676231e+00 -2.7360170830865727e+00 -4.0452201578913238e-01 - 2 1.9396998539676865e+01 1.2344970897516079e+01 -2.5332999435007466e+01 - 1 1.5318995910125460e+01 7.9282469634690031e+01 6.1573392699889702e+01 - 27 2.2655452453828886e+00 -3.4112828807137646e+01 1.0080954351469114e+01 - 29 2.2535479912998230e+01 2.4637922728071242e+01 5.7706056704399087e+00 + 18 -6.3733187698960281e-01 4.7975693677488946e+00 -6.5669679631106268e+00 + 19 2.4125640650501561e+00 -8.7927656747981853e-01 5.4234306831688412e+00 + 20 -2.7249464934230132e+00 -3.8905661747529630e+00 3.4620659708669037e+00 + 21 -9.8190007373276114e+00 -9.2647198956789936e+00 3.5602652582750416e+01 + 22 -1.7981854995850391e+01 -5.1466303609713089e+00 -2.7099081350276776e+01 + 23 2.7159793746415861e+01 1.5032297555741883e+01 -7.6944152847992209e+00 24 1.1638937309868592e+01 -3.2222557388852941e+01 2.1229902851357355e+01 25 -2.9814598859424500e+01 3.4701185326760626e+00 -2.4986476479246740e+01 26 1.7326609064046309e+01 2.8422635043514923e+01 2.8030181117927224e+00 + 27 2.2655452453828886e+00 -3.4112828807137646e+01 1.0080954351469114e+01 + 28 -2.4164706734321207e+01 9.4961842418766675e+00 -1.5922743500852999e+01 + 29 2.2535479912998230e+01 2.4637922728071242e+01 5.7706056704399087e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_class2.yaml b/unittest/force-styles/tests/mol-pair-lj_class2.yaml index d345a875e2..4a2071cc16 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 5.0e-14 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 +epsilon: 5e-14 prerequisites: ! | atom full pair lj/class2 @@ -26,67 +26,67 @@ init_coul: 0 init_stress: ! |2- 8.1987691502414791e+01 8.3009725941738679e+01 1.5303015406513060e+02 -2.2810640625844286e+01 4.9269726337367228e+00 1.9929429215282934e+01 init_forces: ! |2 - 21 -2.9023276623248226e+00 -3.3588038110702407e+00 9.4690458306705292e+00 - 22 -4.5445364188546238e+00 -1.1011297810562644e+00 -7.1302914280003078e+00 - 23 7.4411712140978166e+00 4.4662879532240121e+00 -2.3325868461522181e+00 - 19 3.5856439527329567e-04 1.1471479094339663e-04 6.0296079948055602e-04 - 18 -1.4189856841252090e-02 -2.4290749569986152e-02 2.0931813540153020e-02 - 20 -5.4851401081508055e-04 -5.4399509323722472e-04 8.4918767970835243e-05 - 28 -7.3682981937517198e+00 3.1669679119534848e+00 -4.9856163529580284e+00 + 1 -7.4224716595136930e-01 1.1039966637903220e+01 1.3192803117119254e+01 + 2 6.2196993352719643e+00 5.1180909365072047e+00 -7.3191291855323790e+00 + 3 -5.2128354087304896e+00 -1.5119425649552539e+01 -5.9194600664695827e+00 4 -7.8031253456108729e-01 1.9854105069521086e-01 -5.5607240653088763e-01 + 5 -2.5071207645748772e-01 -4.1735326061412181e-01 1.1386881203250789e+00 + 6 -2.6763845886140444e+01 3.0000233276875015e+01 3.0840200618177771e+01 + 7 1.3146595250629693e+00 -9.5140644165546107e+00 -5.0614914459078001e+01 + 8 3.2549713175415609e+00 -2.7762068292887747e+00 1.3131159894943904e+01 + 9 2.9164018147350808e+00 3.1476093995631271e+00 1.2918924512015295e+01 10 1.7951917764181754e+01 -2.1109630406464284e+01 -6.0991340497915054e+00 11 -2.1998915351044729e-01 -5.6884051186377560e-01 -9.1994196883010593e-01 12 1.1666346243343124e+00 5.0845046363857860e-01 -4.2279211760813662e-01 + 13 8.0963099917205650e-01 -3.2085687003540908e-01 -1.4993590980669824e-02 14 -3.3098334670291890e-01 6.8298213141584935e-02 -8.6414900853471355e-01 - 3 -5.2128354087304896e+00 -1.5119425649552539e+01 -5.9194600664695827e+00 - 6 -2.6763845886140444e+01 3.0000233276875015e+01 3.0840200618177771e+01 - 7 1.3146595250629693e+00 -9.5140644165546107e+00 -5.0614914459078001e+01 15 -9.6365852688070942e-03 8.4913621074359091e-01 2.9559121683046807e-01 - 8 3.2549713175415609e+00 -2.7762068292887747e+00 1.3131159894943904e+01 - 9 2.9164018147350808e+00 3.1476093995631271e+00 1.2918924512015295e+01 16 1.4571735448520343e+01 -1.0694059017152986e+01 -3.5937885131281753e+01 17 -1.3873452534754520e+01 9.6104985445574638e+00 3.7138460556155835e+01 - 5 -2.5071207645748772e-01 -4.1735326061412181e-01 1.1386881203250789e+00 - 13 8.0963099917205650e-01 -3.2085687003540908e-01 -1.4993590980669824e-02 - 2 6.2196993352719643e+00 5.1180909365072047e+00 -7.3191291855323790e+00 - 1 -7.4224716595136930e-01 1.1039966637903220e+01 1.3192803117119254e+01 - 27 1.9470947395789979e+00 -9.4718634154663608e+00 3.6661077043913615e+00 - 29 5.4261127187922513e+00 6.3089559593072444e+00 1.3167924699154427e+00 + 18 -1.4189856841252090e-02 -2.4290749569986152e-02 2.0931813540153020e-02 + 19 3.5856439527329567e-04 1.1471479094339663e-04 6.0296079948055602e-04 + 20 -5.4851401081508055e-04 -5.4399509323722472e-04 8.4918767970835243e-05 + 21 -2.9023276623248226e+00 -3.3588038110702407e+00 9.4690458306705292e+00 + 22 -4.5445364188546238e+00 -1.1011297810562644e+00 -7.1302914280003078e+00 + 23 7.4411712140978166e+00 4.4662879532240121e+00 -2.3325868461522181e+00 24 1.6636712097318496e+00 -8.7861797065109304e+00 4.7580513771265291e+00 25 -6.2956148793668847e+00 1.0134943324455639e+00 -5.2930751667879390e+00 26 4.6254709418114475e+00 7.7666028149472792e+00 5.2259666775716429e-01 + 27 1.9470947395789979e+00 -9.4718634154663608e+00 3.6661077043913615e+00 + 28 -7.3682981937517198e+00 3.1669679119534848e+00 -4.9856163529580284e+00 + 29 5.4261127187922513e+00 6.3089559593072444e+00 1.3167924699154427e+00 run_vdwl: 30.7669719012008 run_coul: 0 run_stress: ! |2- 7.9136207567186872e+01 7.9607828632355080e+01 1.3325422686754521e+02 -2.0777385917448161e+01 5.9532528005971104e+00 1.8364492129715465e+01 run_forces: ! |2 - 21 -2.9622283962573377e+00 -3.1221222453351363e+00 9.1341353960748304e+00 - 22 -4.5299641026963622e+00 -1.1743778906978988e+00 -6.8836224637708687e+00 - 23 7.4864560471413979e+00 4.3029192689006752e+00 -2.2442900804965058e+00 - 19 3.0779951763449883e-04 7.2352271761717487e-05 5.9991789595708711e-04 - 18 -1.4213632800113502e-02 -2.4307342400779700e-02 2.0957577983657830e-02 - 20 -4.8462904187052895e-04 -4.8982048890138202e-04 8.9625077392507858e-05 - 28 -7.2688609354523379e+00 3.0962987387988594e+00 -4.8237251142338300e+00 + 1 -3.0497501573125252e-01 1.0618884929485422e+01 1.1985335137681993e+01 + 2 5.5914775661602887e+00 4.6672725010623743e+00 -6.3782649181997000e+00 + 3 -5.1539740455000098e+00 -1.4169374038983115e+01 -5.5868989094487311e+00 4 -7.4084134872265817e-01 1.8442220456228106e-01 -5.4070380104616300e-01 + 5 -2.4055992934632561e-01 -4.0240824953711490e-01 1.1018577587985452e+00 + 6 -2.3966860047827822e+01 2.6398105337726218e+01 2.2540423441721142e+01 + 7 1.1991100726533528e+00 -7.8865425633173629e+00 -4.0080781415567408e+01 + 8 1.5842617494081925e+00 -1.2906817188189366e+00 1.2069062683547472e+01 + 9 2.6462037191310377e+00 2.7370054642440187e+00 1.1582644249513473e+01 10 1.7299174137393255e+01 -2.0337215459882643e+01 -6.0819871239265693e+00 11 -2.0303480091074094e-01 -5.0919542096542936e-01 -8.2780579347021477e-01 12 1.1617019581474322e+00 4.8411818632811876e-01 -5.2487935491213744e-01 + 13 7.7361539799575219e-01 -2.9115330606278883e-01 -1.2533320559757886e-02 14 -2.9866530388551099e-01 5.0616451980998303e-02 -7.7740274746494575e-01 - 3 -5.1539740455000098e+00 -1.4169374038983115e+01 -5.5868989094487311e+00 - 6 -2.3966860047827822e+01 2.6398105337726218e+01 2.2540423441721142e+01 - 7 1.1991100726533528e+00 -7.8865425633173629e+00 -4.0080781415567408e+01 15 -2.6051512700693891e-02 8.5891312860075553e-01 3.1584057101408997e-01 - 8 1.5842617494081925e+00 -1.2906817188189366e+00 1.2069062683547472e+01 - 9 2.6462037191310377e+00 2.7370054642440187e+00 1.1582644249513473e+01 16 1.2711812406259678e+01 -9.5689969445870382e+00 -3.1116191951116210e+01 17 -1.2010675400189923e+01 8.4765600996061856e+00 3.2319577182902201e+01 - 5 -2.4055992934632561e-01 -4.0240824953711490e-01 1.1018577587985452e+00 - 13 7.7361539799575219e-01 -2.9115330606278883e-01 -1.2533320559757886e-02 - 2 5.5914775661602887e+00 4.6672725010623743e+00 -6.3782649181997000e+00 - 1 -3.0497501573125252e-01 1.0618884929485422e+01 1.1985335137681993e+01 - 27 2.0659693003689581e+00 -9.2344924913591395e+00 3.4348341169410710e+00 - 29 5.2077980712295622e+00 6.1422517145534217e+00 1.3861866509355112e+00 + 18 -1.4213632800113502e-02 -2.4307342400779700e-02 2.0957577983657830e-02 + 19 3.0779951763449883e-04 7.2352271761717487e-05 5.9991789595708711e-04 + 20 -4.8462904187052895e-04 -4.8982048890138202e-04 8.9625077392507858e-05 + 21 -2.9622283962573377e+00 -3.1221222453351363e+00 9.1341353960748304e+00 + 22 -4.5299641026963622e+00 -1.1743778906978988e+00 -6.8836224637708687e+00 + 23 7.4864560471413979e+00 4.3029192689006752e+00 -2.2442900804965058e+00 24 2.3322774672668420e+00 -9.3014753803047725e+00 5.3981635963693648e+00 25 -7.2502178738417475e+00 1.0183468318460600e+00 -6.1201641268829992e+00 26 4.9114412822313289e+00 8.2770456627739026e+00 7.0954321463934678e-01 + 27 2.0659693003689581e+00 -9.2344924913591395e+00 3.4348341169410710e+00 + 28 -7.2688609354523379e+00 3.0962987387988594e+00 -4.8237251142338300e+00 + 29 5.2077980712295622e+00 6.1422517145534217e+00 1.3861866509355112e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml index 4f2f6d86df..cebacf7535 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 18:04:12 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 epsilon: 5e-12 prerequisites: ! | atom full @@ -27,67 +27,67 @@ init_coul: -127.494586297384 init_stress: ! |2- 5.5163144467457478e+01 3.9846950837649651e+01 9.5522889906792471e+01 -2.3631191561489757e+01 -2.9802974726562206e+00 2.2984638416695610e+01 init_forces: ! |2 - 21 -4.1138688397520318e-01 -1.8740109821606923e+00 -1.0345002325225638e+00 - 22 -3.0471858487710066e+00 -2.9861448324307371e-02 -3.8889783656813315e-01 - 23 2.9545945793935693e+00 6.4777880120040010e-01 1.9491814099503679e+00 - 19 1.6184916284288355e+00 -1.6590565313232581e+00 5.6549724316928520e+00 - 18 1.2605808733637420e+00 6.6508183739732036e+00 -9.8929711318646483e+00 - 20 -3.4522333019497489e+00 -3.1789432593910099e+00 4.2590217032485569e+00 - 28 -2.5218777861769843e+00 -2.1240703931003635e+00 -9.0472621239313922e-01 + 1 1.4984863630185772e+00 1.0981050216641080e+01 1.3619489515652880e+01 + 2 6.5294986203788286e+00 2.9443213586878461e+00 -9.1953699642468898e+00 + 3 -5.2283452338232044e+00 -1.5205690566856013e+01 -5.8890924887767060e+00 4 -7.2875684797880880e-01 2.0868595215421112e-01 -8.6473352853737184e-01 + 5 -6.4943181199305966e-01 2.8787749153501008e-01 1.0606658023020483e+00 + 6 -2.4747855705575020e+01 2.6251922076383739e+01 2.7866806914307247e+01 + 7 9.8580922786126568e-01 -8.7639404521171205e+00 -4.6719019784443539e+01 + 8 1.5461815065370397e+00 1.4056010286082161e+00 1.5560182608292861e+01 + 9 4.7443028902038007e+00 -2.5248805051605503e+00 1.4570193607174119e+01 10 1.7658277866740992e+01 -2.0684507640892981e+01 -6.3023078925026157e+00 11 -1.2086727427264750e+00 5.5964752393086847e-01 -1.4598996975986502e+00 12 4.4770536048691199e+00 -2.5676983237221418e-01 8.4786200053429872e-01 + 13 4.2731536733869313e-01 -3.3242273661205851e-01 -2.3707601188540428e-02 14 -1.5595411669675718e+00 5.1556769694758375e-01 -8.7949029401031875e-01 - 3 -5.2283452338232044e+00 -1.5205690566856013e+01 -5.8890924887767060e+00 - 6 -2.4747855705575020e+01 2.6251922076383739e+01 2.7866806914307247e+01 - 7 9.8580922786126568e-01 -8.7639404521171205e+00 -4.6719019784443539e+01 15 2.1121500161329840e-01 6.8577406628792859e-01 -6.7018401222215940e-01 - 8 1.5461815065370397e+00 1.4056010286082161e+00 1.5560182608292861e+01 - 9 4.7443028902038007e+00 -2.5248805051605503e+00 1.4570193607174119e+01 16 1.3520159240168466e+01 -1.1061345096844661e+01 -3.3139124922887127e+01 17 -1.6217705304328209e+01 1.5659976667151788e+01 2.9371470714074434e+01 - 5 -6.4943181199305966e-01 2.8787749153501008e-01 1.0606658023020483e+00 - 13 4.2731536733869313e-01 -3.3242273661205851e-01 -2.3707601188540428e-02 - 2 6.5294986203788286e+00 2.9443213586878461e+00 -9.1953699642468898e+00 - 1 1.4984863630185772e+00 1.0981050216641080e+01 1.3619489515652880e+01 - 27 -9.0044476570438503e-01 1.6400956777130575e+00 -7.5912971444220345e-01 - 29 4.1625007105019449e+00 1.3702046178964156e-01 2.2389851490745278e+00 + 18 1.2605808733637420e+00 6.6508183739732036e+00 -9.8929711318646483e+00 + 19 1.6184916284288355e+00 -1.6590565313232581e+00 5.6549724316928520e+00 + 20 -3.4522333019497489e+00 -3.1789432593910099e+00 4.2590217032485569e+00 + 21 -4.1138688397520318e-01 -1.8740109821606923e+00 -1.0345002325225638e+00 + 22 -3.0471858487710066e+00 -2.9861448324307371e-02 -3.8889783656813315e-01 + 23 2.9545945793935693e+00 6.4777880120040010e-01 1.9491814099503679e+00 24 -7.5610944907602184e-01 1.0825609892128716e+00 2.3994802764035268e+00 25 -2.7152126108751515e+00 -2.0945824212218374e+00 -1.3472288081782424e+00 26 2.5502919795026635e+00 1.3138348415960455e-01 7.2071989675141057e-02 + 27 -9.0044476570438503e-01 1.6400956777130575e+00 -7.5912971444220345e-01 + 28 -2.5218777861769843e+00 -2.1240703931003635e+00 -9.0472621239313922e-01 + 29 4.1625007105019449e+00 1.3702046178964156e-01 2.2389851490745278e+00 run_vdwl: 31.2868390409629 run_coul: -133.427833092137 run_stress: ! |2- 5.2160863497586838e+01 3.2834169266753790e+01 7.8345659555157752e+01 -2.3242356168151407e+01 -1.4004724841548939e+00 2.2290503453930789e+01 run_forces: ! |2 - 21 -6.1785135121508095e-01 -2.1361379279700072e+00 -5.8512325773982921e-01 - 22 -3.1079050108257031e+00 5.2267767623570771e-02 -6.3096546369324424e-01 - 23 3.2197653339401491e+00 8.1427197627467363e-01 1.7445305639017428e+00 - 19 2.0320703699600453e+00 -1.3422525066507403e+00 5.7807903463178958e+00 - 18 8.0088184640572546e-01 6.2265501811392632e+00 -9.4571311351534462e+00 - 20 -3.4116704061770506e+00 -3.0736433749535874e+00 3.7369185994062657e+00 - 28 -2.5908703586073316e+00 -1.3834301314475286e+00 -1.3848962189197769e+00 + 1 1.9130321536845847e+00 1.0491269009708587e+01 1.2503341841064177e+01 + 2 5.6280699831696763e+00 1.9367298426226680e+00 -8.1463622317215911e+00 + 3 -5.1580935290817420e+00 -1.4240619621467227e+01 -5.5570945689037181e+00 4 -6.8886659848921994e-01 1.9679312352460565e-01 -8.5820819628727285e-01 + 5 -6.3501172331105471e-01 3.0367622972631625e-01 1.0242836391806447e+00 + 6 -2.2208670273705508e+01 2.2938288171208598e+01 2.0216995266675436e+01 + 7 9.4487346951683215e-01 -7.2831528464181554e+00 -3.7061880535496442e+01 + 8 2.9749106764019256e-01 2.6138512102222942e+00 1.4566249733696596e+01 + 9 4.5159581074344981e+00 -3.1333510544460834e+00 1.3442553266536963e+01 10 1.6854473237872167e+01 -1.9760977747635575e+01 -6.2576778167669520e+00 11 -1.2025064120867381e+00 6.3542551190177599e-01 -1.3698434249415565e+00 12 4.4691908221339443e+00 -2.7137917605663620e-01 7.9340701872256003e-01 + 13 3.8862946681639782e-01 -3.0833565273236963e-01 -3.6184372164797779e-02 14 -1.5525114098302235e+00 5.0980666943060238e-01 -7.8757083267495898e-01 - 3 -5.1580935290817420e+00 -1.4240619621467227e+01 -5.5570945689037181e+00 - 6 -2.2208670273705508e+01 2.2938288171208598e+01 2.0216995266675436e+01 - 7 9.4487346951683215e-01 -7.2831528464181554e+00 -3.7061880535496442e+01 15 2.0063413660118906e-01 6.6664589059323442e-01 -6.8577497014364763e-01 - 8 2.9749106764019256e-01 2.6138512102222942e+00 1.4566249733696596e+01 - 9 4.5159581074344981e+00 -3.1333510544460834e+00 1.3442553266536963e+01 16 1.1884837140172593e+01 -1.0137880267624070e+01 -2.8966733946137431e+01 17 -1.4646951573106861e+01 1.4913260945855075e+01 2.5104716479256638e+01 - 5 -6.3501172331105471e-01 3.0367622972631625e-01 1.0242836391806447e+00 - 13 3.8862946681639782e-01 -3.0833565273236963e-01 -3.6184372164797779e-02 - 2 5.6280699831696763e+00 1.9367298426226680e+00 -8.1463622317215911e+00 - 1 1.9130321536845847e+00 1.0491269009708587e+01 1.2503341841064177e+01 - 27 -6.6952755589313262e-01 1.3618652860121270e+00 -4.8437698234111803e-01 - 29 4.2524060101557897e+00 2.6532812422936525e-01 2.2237584633683567e+00 + 18 8.0088184640572546e-01 6.2265501811392632e+00 -9.4571311351534462e+00 + 19 2.0320703699600453e+00 -1.3422525066507403e+00 5.7807903463178958e+00 + 20 -3.4116704061770506e+00 -3.0736433749535874e+00 3.7369185994062657e+00 + 21 -6.1785135121508095e-01 -2.1361379279700072e+00 -5.8512325773982921e-01 + 22 -3.1079050108257031e+00 5.2267767623570771e-02 -6.3096546369324424e-01 + 23 3.2197653339401491e+00 8.1427197627467363e-01 1.7445305639017428e+00 24 -2.6081380163823903e-01 -1.7484835327317955e-02 3.1670977349077774e+00 25 -3.7492709025608604e+00 -1.9481729171821436e+00 -2.2234300833216647e+00 26 3.0982077610249736e+00 1.1107881198386880e+00 1.8861108337241206e-01 + 27 -6.6952755589313262e-01 1.3618652860121270e+00 -4.8437698234111803e-01 + 28 -2.5908703586073316e+00 -1.3834301314475286e+00 -1.3848962189197769e+00 + 29 4.2524060101557897e+00 2.6532812422936525e-01 2.2237584633683567e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml index c77348089d..941a0a520d 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml @@ -1,10 +1,11 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 5.0e-12 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 +epsilon: 5e-12 prerequisites: ! | atom full pair lj/class2/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic @@ -31,67 +32,67 @@ init_coul: 225.821815126925 init_stress: ! |2- 5.9211583142611758e+01 4.0166219914825973e+01 1.1428416008630550e+02 -1.8313121047528654e+01 -1.5970284066690270e+00 2.9609281429548130e+01 init_forces: ! |2 - 21 -1.0013064183886018e+00 1.0112958057638552e+00 5.6449651694847924e-01 - 22 -2.7314830975219859e+00 -1.6700824834639403e+00 -1.2132464309269517e+00 - 23 3.3192437397782637e+00 1.0710461462515826e+00 1.1503887418533845e+00 - 19 1.9902652623177426e+00 -7.2102366994869393e-01 5.5212242193523373e+00 - 18 3.5889793759497657e-01 4.7755638419907438e+00 -7.8622334754561480e+00 - 20 -2.9131584798125281e+00 -3.9872331848692100e+00 4.1251970455937537e+00 - 28 -3.0389823738199273e+00 -1.0653678498230301e+00 -1.4404928569144864e+00 + 1 1.9726803446375933e+00 1.0652536075309900e+01 1.3504244307189191e+01 + 2 5.9773559336301236e+00 2.2287093015884536e+00 -8.6410588200838028e+00 + 3 -5.1991416765704859e+00 -1.5203288926763475e+01 -5.9044114512381700e+00 4 -8.6150302517796951e-01 2.1648505566304177e-01 -7.9748953371626452e-01 + 5 -7.9126897488244419e-01 2.4641688872286854e-01 1.0690019163922497e+00 + 6 -2.5264578473892222e+01 2.6116860206579755e+01 2.8273833952331216e+01 + 7 1.2314286256091465e+00 -8.6226294657787150e+00 -4.6794390864984834e+01 + 8 1.6863359601815064e+00 1.7590683253671566e+00 1.5499620684301401e+01 + 9 4.5421213329184518e+00 -2.6637110080605968e+00 1.4335405089362594e+01 10 1.7709036356639874e+01 -2.0756354048425735e+01 -6.3344805782225864e+00 11 -1.1210233411182371e+00 4.5868406700638076e-01 -1.4838453092947013e+00 12 4.0274747794390446e+00 2.6063282624707675e-02 1.0062818529281141e+00 + 13 7.3593440120182696e-01 -3.2875149250961716e-01 -1.9280659694921740e-01 14 -1.3854957607874523e+00 4.2491552489154716e-01 -9.6019818510337263e-01 - 3 -5.1991416765704859e+00 -1.5203288926763475e+01 -5.9044114512381700e+00 - 6 -2.5264578473892222e+01 2.6116860206579755e+01 2.8273833952331216e+01 - 7 1.2314286256091465e+00 -8.6226294657787150e+00 -4.6794390864984834e+01 15 3.4468609004636702e-01 6.4898021976928455e-01 -7.1535766832304770e-01 - 8 1.6863359601815064e+00 1.7590683253671566e+00 1.5499620684301401e+01 - 9 4.5421213329184518e+00 -2.6637110080605968e+00 1.4335405089362594e+01 16 1.3836278183935208e+01 -1.1205639459218588e+01 -3.4017907512167000e+01 17 -1.6294794969019062e+01 1.5780089151553890e+01 3.0498575906631810e+01 - 5 -7.9126897488244419e-01 2.4641688872286854e-01 1.0690019163922497e+00 - 13 7.3593440120182696e-01 -3.2875149250961716e-01 -1.9280659694921740e-01 - 2 5.9773559336301236e+00 2.2287093015884536e+00 -8.6410588200838028e+00 - 1 1.9726803446375933e+00 1.0652536075309900e+01 1.3504244307189191e+01 - 27 -7.3960092505173103e-02 5.6121962052620200e-01 -1.2623171994937926e-02 - 29 3.5044276800389929e+00 4.9934304480946157e-01 1.4320880409749164e+00 + 18 3.5889793759497657e-01 4.7755638419907438e+00 -7.8622334754561480e+00 + 19 1.9902652623177426e+00 -7.2102366994869393e-01 5.5212242193523373e+00 + 20 -2.9131584798125281e+00 -3.9872331848692100e+00 4.1251970455937537e+00 + 21 -1.0013064183886018e+00 1.0112958057638552e+00 5.6449651694847924e-01 + 22 -2.7314830975219859e+00 -1.6700824834639403e+00 -1.2132464309269517e+00 + 23 3.3192437397782637e+00 1.0710461462515826e+00 1.1503887418533845e+00 24 9.6210116420070449e-02 3.7639304108316168e-01 -2.6029630790715941e-01 25 -3.2435054521751874e+00 -1.9205376402908565e+00 -1.8821077852280255e+00 26 2.5878253912820757e+00 1.2909496296504646e+00 1.5325882746512651e+00 + 27 -7.3960092505173103e-02 5.6121962052620200e-01 -1.2623171994937926e-02 + 28 -3.0389823738199273e+00 -1.0653678498230301e+00 -1.4404928569144864e+00 + 29 3.5044276800389929e+00 4.9934304480946157e-01 1.4320880409749164e+00 run_vdwl: 31.2381433071159 run_coul: 225.412871184765 run_stress: ! |2- 5.6896514006631762e+01 3.7173465325544029e+01 9.7159008229697733e+01 -1.6133914451166369e+01 -7.0922237643763986e-01 2.7432388946646739e+01 run_forces: ! |2 - 21 -1.2055629257991081e+00 8.4549910672859385e-01 8.7127633964992357e-01 - 22 -2.7625456607861936e+00 -1.6281285733989832e+00 -1.3611493410358015e+00 - 23 3.5523099674618441e+00 1.1896098913840625e+00 9.9530574245822168e-01 - 19 2.4111368864615441e+00 -3.9616736355716953e-01 5.7001920720700241e+00 - 18 -1.4169170461658745e-01 4.3050988892641655e+00 -7.5496312433287525e+00 - 20 -2.8437737383500137e+00 -3.8485060831143305e+00 3.6485590471016058e+00 - 28 -3.3090586506998938e+00 -9.4859126037912489e-01 -1.6430264529876857e+00 + 1 2.3348605295201672e+00 1.0142046773937388e+01 1.2410304554033228e+01 + 2 5.3854024994557568e+00 1.8452830191268854e+00 -7.8277742280632774e+00 + 3 -5.1336173303440660e+00 -1.4242689749191451e+01 -5.5751677380204576e+00 4 -8.2102817084144253e-01 2.0615382505613863e-01 -7.8499961561366249e-01 + 5 -7.7390536294205103e-01 2.6338645353977519e-01 1.0379094880359461e+00 + 6 -2.2730870504929236e+01 2.2808460489222242e+01 2.0636187161011485e+01 + 7 1.1874699093697643e+00 -7.1383195947324927e+00 -3.7141842793024807e+01 + 8 4.3220196238266717e-01 2.9468242278111538e+00 1.4430743651522047e+01 + 9 4.3310853842238952e+00 -3.2580642382714080e+00 1.3255802548072870e+01 10 1.6897840757640495e+01 -1.9825758472541157e+01 -6.2807985316950852e+00 11 -1.1100055705857286e+00 5.2961534232305096e-01 -1.3863091956394025e+00 12 4.0138545074514766e+00 1.2103538956258330e-02 9.2259023757384206e-01 + 13 6.9654478100503092e-01 -3.0679535123882018e-01 -1.9611444921608789e-01 14 -1.3754928028906186e+00 4.1774693288584369e-01 -8.5891802067653411e-01 - 3 -5.1336173303440660e+00 -1.4242689749191451e+01 -5.5751677380204576e+00 - 6 -2.2730870504929236e+01 2.2808460489222242e+01 2.0636187161011485e+01 - 7 1.1874699093697643e+00 -7.1383195947324927e+00 -3.7141842793024807e+01 15 3.3410360278628798e-01 6.3248882976618159e-01 -7.2000218625576307e-01 - 8 4.3220196238266717e-01 2.9468242278111538e+00 1.4430743651522047e+01 - 9 4.3310853842238952e+00 -3.2580642382714080e+00 1.3255802548072870e+01 16 1.2178717557993828e+01 -1.0262106940173862e+01 -2.9695114929831281e+01 17 -1.4693440170455304e+01 1.4997008153066593e+01 2.6083838365348520e+01 - 5 -7.7390536294205103e-01 2.6338645353977519e-01 1.0379094880359461e+00 - 13 6.9654478100503092e-01 -3.0679535123882018e-01 -1.9611444921608789e-01 - 2 5.3854024994557568e+00 1.8452830191268854e+00 -7.8277742280632774e+00 - 1 2.3348605295201672e+00 1.0142046773937388e+01 1.2410304554033228e+01 - 27 9.8000321445767480e-02 3.1717009594636858e-01 1.6000098084133127e-01 - 29 3.5995344274473520e+00 6.2995290730052034e-01 1.4569224501884304e+00 + 18 -1.4169170461658745e-01 4.3050988892641655e+00 -7.5496312433287525e+00 + 19 2.4111368864615441e+00 -3.9616736355716953e-01 5.7001920720700241e+00 + 20 -2.8437737383500137e+00 -3.8485060831143305e+00 3.6485590471016058e+00 + 21 -1.2055629257991081e+00 8.4549910672859385e-01 8.7127633964992357e-01 + 22 -2.7625456607861936e+00 -1.6281285733989832e+00 -1.3611493410358015e+00 + 23 3.5523099674618441e+00 1.1896098913840625e+00 9.9530574245822168e-01 24 5.8789159698526861e-01 -5.8672006822472145e-01 4.7931789577687473e-01 25 -4.2330541256871985e+00 -1.8106870297915438e+00 -2.7235083534683291e+00 26 3.0930920272963029e+00 2.1640862482998395e+00 1.6554065451725886e+00 + 27 9.8000321445767480e-02 3.1717009594636858e-01 1.6000098084133127e-01 + 28 -3.3090586506998938e+00 -9.4859126037912489e-01 -1.6430264529876857e+00 + 29 3.5995344274473520e+00 6.2995290730052034e-01 1.4569224501884304e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml new file mode 100644 index 0000000000..0bff88fe33 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml @@ -0,0 +1,97 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 +epsilon: 5e-12 +prerequisites: ! | + atom full + pair lj/class2/coul/long/cs +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/class2/coul/long/cs 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 33.5760671322516 +init_coul: 225.8219568135 +init_stress: ! |2- + 5.9211661199733754e+01 4.0166255607400700e+01 1.1428422450031262e+02 -1.8313083049461831e+01 -1.5970106554027541e+00 2.9609283406901994e+01 +init_forces: ! |2 + 1 1.9726758954854766e+00 1.0652532925824104e+01 1.3504249256020776e+01 + 2 5.9773597259356892e+00 2.2287097890085263e+00 -8.6410636485850087e+00 + 3 -5.1991415817174573e+00 -1.5203289091750104e+01 -5.9044116252986187e+00 + 4 -8.6150321432342614e-01 2.1648541584055755e-01 -7.9748943697964703e-01 + 5 -7.9126914703692164e-01 2.4641722175428182e-01 1.0690020061436336e+00 + 6 -2.5264579226151376e+01 2.6116860736438724e+01 2.8273839108669119e+01 + 7 1.2314296127540167e+00 -8.6226298913963788e+00 -4.6794394360712118e+01 + 8 1.6863326708624335e+00 1.7590668983309199e+00 1.5499612973520499e+01 + 9 4.5421241652143056e+00 -2.6637115084286904e+00 1.4335414849634132e+01 + 10 1.7709036548316874e+01 -2.0756353787798002e+01 -6.3344810268946716e+00 + 11 -1.1210232252828651e+00 4.5868458420578578e-01 -1.4838449561067191e+00 + 12 4.0274756920482941e+00 2.6063355683180169e-02 1.0062811869210224e+00 + 13 7.3593477151817388e-01 -3.2875226824893355e-01 -1.9280623798722160e-01 + 14 -1.3854956341156304e+00 4.2491506334888102e-01 -9.6019876127219916e-01 + 15 3.4468673776077846e-01 6.4898050497435744e-01 -7.1535733090841336e-01 + 16 1.3836279175309800e+01 -1.1205639591429479e+01 -3.4017911053497173e+01 + 17 -1.6294797492954412e+01 1.5780093287587114e+01 3.0498576486128208e+01 + 18 3.5889644524878850e-01 4.7755569465148442e+00 -7.8622105689614044e+00 + 19 1.9902551221789888e+00 -7.2102967959993935e-01 5.5212104514530687e+00 + 20 -2.9131464970841270e+00 -3.9872203561738178e+00 4.1251875402674258e+00 + 21 -1.0013136922928596e+00 1.0112879872570479e+00 5.6452106821672277e-01 + 22 -2.7314927058412235e+00 -1.6700847188936405e+00 -1.2132641431004902e+00 + 23 3.3192606474221202e+00 1.0710563269122413e+00 1.1503818769207037e+00 + 24 9.6214972835864179e-02 3.7637124287180207e-01 -2.6028447794679860e-01 + 25 -3.2435197434739900e+00 -1.9205339526991172e+00 -1.8821201595723773e+00 + 26 2.5878350941462602e+00 1.2909679967913916e+00 1.5325888479321323e+00 + 27 -7.3956339548580607e-02 5.6119573772282538e-01 -1.2614534707879488e-02 + 28 -3.0389983162164067e+00 -1.0653596341201383e+00 -1.4405040256236372e+00 + 29 3.5044395390014174e+00 4.9935845947163410e-01 1.4320906963269642e+00 +run_vdwl: 31.2381419059821 +run_coul: 225.413015359955 +run_stress: ! |2- + 5.6896590400211338e+01 3.7173499334623791e+01 9.7159066081383997e+01 -1.6133877216977108e+01 -7.0920330109520702e-01 2.7432392749257392e+01 +run_forces: ! |2 + 1 2.3348566333130436e+00 1.0142044198151781e+01 1.2410308896131927e+01 + 2 5.3854058046523328e+00 1.8452831155308445e+00 -7.8277784020314387e+00 + 3 -5.1336172548799937e+00 -1.4242689973069051e+01 -5.5751679487439052e+00 + 4 -8.2102836546169466e-01 2.0615417982373091e-01 -7.8499951575799864e-01 + 5 -7.7390552835051585e-01 2.6338677944515620e-01 1.0379095660600777e+00 + 6 -2.2730871263899576e+01 2.2808460851952216e+01 2.0636190788282317e+01 + 7 1.1874708636258040e+00 -7.1383197940716157e+00 -3.7141844715665570e+01 + 8 4.3219908399699947e-01 2.9468231475212887e+00 1.4430737433643785e+01 + 9 4.3310879108096341e+00 -3.2580653053601236e+00 1.3255810727506868e+01 + 10 1.6897840978745428e+01 -1.9825758197202031e+01 -6.2807989313041137e+00 + 11 -1.1100054440836309e+00 5.2961582575432975e-01 -1.3863088481178798e+00 + 12 4.0138553914885282e+00 1.2103613576104934e-02 9.2258949797255330e-01 + 13 6.9654512587767936e-01 -3.0679610862897866e-01 -1.9611409737421698e-01 + 14 -1.3754926624971942e+00 4.1774647050779157e-01 -8.5891853484866398e-01 + 15 3.3410424028749808e-01 6.3248912722466388e-01 -7.2000185125721705e-01 + 16 1.2178718278311147e+01 -1.0262106917227845e+01 -2.9695117655312050e+01 + 17 -1.4693442481679391e+01 1.4997012209851640e+01 2.6083838109112630e+01 + 18 -1.4169097234769584e-01 4.3050941439650519e+00 -7.5496084664927023e+00 + 19 2.4111255289537885e+00 -3.9617439888299877e-01 5.7001772823780374e+00 + 20 -2.8437627769973974e+00 -3.8484943583890519e+00 3.6485507332946776e+00 + 21 -1.2055699697911366e+00 8.4549221969877975e-01 8.7129949249208072e-01 + 22 -2.7625549392040325e+00 -1.6281309404052826e+00 -1.3611660445042866e+00 + 23 3.5523263081162351e+00 1.1896192797783363e+00 9.9529928056375150e-01 + 24 5.8789709353680242e-01 -5.8674143230036202e-01 4.7932985747728679e-01 + 25 -4.2330688937209482e+00 -1.8106835808578736e+00 -2.7235211792428893e+00 + 26 3.0931015442504006e+00 2.1641043954489261e+00 1.6554074121764655e+00 + 27 9.8004112784295050e-02 3.1714728299075595e-01 1.6000877477690328e-01 + 28 -3.3090738320141488e+00 -9.4858344694546248e-01 -1.6430368537943576e+00 + 29 3.5995454861777372e+00 6.2996761211928543e-01 1.4569251925779336e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml index d7857de99b..d4c63c29c5 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml @@ -1,10 +1,11 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 5.0e-12 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 +epsilon: 5e-12 prerequisites: ! | atom full pair lj/class2/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic @@ -31,67 +32,67 @@ init_coul: 225.821851347828 init_stress: ! |2- 5.9211603405333648e+01 4.0166225670894562e+01 1.1428417351092986e+02 -1.8313117752935337e+01 -1.5970189115215223e+00 2.9609285520207152e+01 init_forces: ! |2 - 21 -1.0013067903099848e+00 1.0112963705900986e+00 5.6449708719791114e-01 - 22 -2.7314857986849690e+00 -1.6700841396423489e+00 -1.2132480667919039e+00 - 23 3.3192469323902469e+00 1.0710473212385865e+00 1.1503896265996594e+00 - 19 1.9902632601712587e+00 -7.2102508842746027e-01 5.5212240875813068e+00 - 18 3.5889848850238026e-01 4.7755637971175693e+00 -7.8622343417737861e+00 - 20 -2.9131566582016259e+00 -3.9872319889513359e+00 4.1251981344187270e+00 - 28 -3.0389850853623903e+00 -1.0653687847256605e+00 -1.4404940729751226e+00 + 1 1.9726788406673605e+00 1.0652535652948396e+01 1.3504242515573146e+01 + 2 5.9773554334964372e+00 2.2287085690115060e+00 -8.6410574819335615e+00 + 3 -5.1991415679059401e+00 -1.5203289042087629e+01 -5.9044115757630102e+00 4 -8.6150302859409689e-01 2.1648551835245883e-01 -7.9748934348230849e-01 + 5 -7.9126880707378877e-01 2.4641783621046168e-01 1.0690021515207444e+00 + 6 -2.5264578929753505e+01 2.6116861149676456e+01 2.8273832156642243e+01 + 7 1.2314278279956967e+00 -8.6226295120228080e+00 -4.6794392926611458e+01 + 8 1.6863352306080546e+00 1.7590680606507785e+00 1.5499622725845988e+01 + 9 4.5421231315027599e+00 -2.6637115989636873e+00 1.4335406988187017e+01 10 1.7709036473478072e+01 -2.0756353611823592e+01 -6.3344811863875039e+00 11 -1.1210234555117795e+00 4.5868476830247717e-01 -1.4838452052499236e+00 12 4.0274749481960992e+00 2.6063340543437809e-02 1.0062809493318754e+00 + 13 7.3593448104370440e-01 -3.2875162543583508e-01 -1.9280646663463022e-01 14 -1.3854959051982552e+00 4.2491540436132436e-01 -9.6019804306733969e-01 - 3 -5.1991415679059401e+00 -1.5203289042087629e+01 -5.9044115757630102e+00 - 6 -2.5264578929753505e+01 2.6116861149676456e+01 2.8273832156642243e+01 - 7 1.2314278279956967e+00 -8.6226295120228080e+00 -4.6794392926611458e+01 15 3.4468603912102214e-01 6.4897992793865145e-01 -7.1535707304713181e-01 - 8 1.6863352306080546e+00 1.7590680606507785e+00 1.5499622725845988e+01 - 9 4.5421231315027599e+00 -2.6637115989636873e+00 1.4335406988187017e+01 16 1.3836279378850588e+01 -1.1205640656509287e+01 -3.4017907187670978e+01 17 -1.6294795201745742e+01 1.5780089411819709e+01 3.0498575844195784e+01 - 5 -7.9126880707378877e-01 2.4641783621046168e-01 1.0690021515207444e+00 - 13 7.3593448104370440e-01 -3.2875162543583508e-01 -1.9280646663463022e-01 - 2 5.9773554334964372e+00 2.2287085690115060e+00 -8.6410574819335615e+00 - 1 1.9726788406673605e+00 1.0652535652948396e+01 1.3504242515573146e+01 - 27 -7.3960207868523087e-02 5.6121978624344637e-01 -1.2623365917105417e-02 - 29 3.5044303034130113e+00 4.9934355407807918e-01 1.4320895467999217e+00 + 18 3.5889848850238026e-01 4.7755637971175693e+00 -7.8622343417737861e+00 + 19 1.9902632601712587e+00 -7.2102508842746027e-01 5.5212240875813068e+00 + 20 -2.9131566582016259e+00 -3.9872319889513359e+00 4.1251981344187270e+00 + 21 -1.0013067903099848e+00 1.0112963705900986e+00 5.6449708719791114e-01 + 22 -2.7314857986849690e+00 -1.6700841396423489e+00 -1.2132480667919039e+00 + 23 3.3192469323902469e+00 1.0710473212385865e+00 1.1503896265996594e+00 24 9.6210412804661694e-02 3.7639343310396045e-01 -2.6029675458685475e-01 25 -3.2435074278288627e+00 -1.9205389375894191e+00 -1.8821086306204449e+00 26 2.5878276817981161e+00 1.2909510839916682e+00 1.5325899086187420e+00 + 27 -7.3960207868523087e-02 5.6121978624344637e-01 -1.2623365917105417e-02 + 28 -3.0389850853623903e+00 -1.0653687847256605e+00 -1.4404940729751226e+00 + 29 3.5044303034130113e+00 4.9934355407807918e-01 1.4320895467999217e+00 run_vdwl: 31.2381431724517 run_coul: 225.412906260833 run_stress: ! |2- 5.6896531807680304e+01 3.7173465326595945e+01 9.7159022446947844e+01 -1.6133908564612518e+01 -7.0921776866299557e-01 2.7432393219208787e+01 run_forces: ! |2 - 21 -1.2055633257768064e+00 8.4549978470435949e-01 8.7127670881309827e-01 - 22 -2.7625482218442610e+00 -1.6281302971057046e+00 -1.3611507882368714e+00 - 23 3.5523131127886032e+00 1.1896108813070840e+00 9.9530657328641114e-01 - 19 2.4111350738390542e+00 -3.9616889824595419e-01 5.7001916852066596e+00 - 18 -1.4169132015400324e-01 4.3050983921115087e+00 -7.5496321083737241e+00 - 20 -2.8437717980191919e+00 -3.8485046392236315e+00 3.6485596548025629e+00 - 28 -3.3090612285603669e+00 -9.4859229563116987e-01 -1.6430276092035754e+00 + 1 2.3348595354023018e+00 1.0142045860231777e+01 1.2410303990431604e+01 + 2 5.3854018883253918e+00 1.8452824764633970e+00 -7.8277729825216529e+00 + 3 -5.1336172096722965e+00 -1.4242689896419133e+01 -5.5751678811009775e+00 4 -8.2102810961665740e-01 2.0615438841366032e-01 -7.8499943824664320e-01 + 5 -7.7390518152710719e-01 2.6338742377392760e-01 1.0379097332157670e+00 + 6 -2.2730870563177618e+01 2.2808460871078690e+01 2.0636185552114778e+01 + 7 1.1874693891620132e+00 -7.1383192175945762e+00 -3.7141845193380348e+01 + 8 4.3220148775033085e-01 2.9468231439745201e+00 1.4430746640267813e+01 + 9 4.3310867073071542e+00 -3.2580646208569521e+00 1.3255804559456905e+01 10 1.6897840862268119e+01 -1.9825758076749004e+01 -6.2807990864728884e+00 11 -1.1100057039042242e+00 5.2961597974741659e-01 -1.3863091127744707e+00 12 4.0138548701163481e+00 1.2104049779693826e-02 9.2258920742353612e-01 + 13 6.9654488236339840e-01 -3.0679553519537062e-01 -1.9611430027392213e-01 14 -1.3754929746024402e+00 4.1774687626387502e-01 -8.5891783956736578e-01 - 3 -5.1336172096722965e+00 -1.4242689896419133e+01 -5.5751678811009775e+00 - 6 -2.2730870563177618e+01 2.2808460871078690e+01 2.0636185552114778e+01 - 7 1.1874693891620132e+00 -7.1383192175945762e+00 -3.7141845193380348e+01 15 3.3410364550238236e-01 6.3248848814539971e-01 -7.2000166400580579e-01 - 8 4.3220148775033085e-01 2.9468231439745201e+00 1.4430746640267813e+01 - 9 4.3310867073071542e+00 -3.2580646208569521e+00 1.3255804559456905e+01 16 1.2178717933256884e+01 -1.0262107053831510e+01 -2.9695114738365589e+01 17 -1.4693440434456498e+01 1.4997009063389351e+01 2.6083837609521826e+01 - 5 -7.7390518152710719e-01 2.6338742377392760e-01 1.0379097332157670e+00 - 13 6.9654488236339840e-01 -3.0679553519537062e-01 -1.9611430027392213e-01 - 2 5.3854018883253918e+00 1.8452824764633970e+00 -7.8277729825216529e+00 - 1 2.3348595354023018e+00 1.0142045860231777e+01 1.2410303990431604e+01 - 27 9.7999995930949768e-02 3.1717026013231997e-01 1.6000078590931424e-01 - 29 3.5995369527679815e+00 6.2995337748987346e-01 1.4569239812877377e+00 + 18 -1.4169132015400324e-01 4.3050983921115087e+00 -7.5496321083737241e+00 + 19 2.4111350738390542e+00 -3.9616889824595419e-01 5.7001916852066596e+00 + 20 -2.8437717980191919e+00 -3.8485046392236315e+00 3.6485596548025629e+00 + 21 -1.2055633257768064e+00 8.4549978470435949e-01 8.7127670881309827e-01 + 22 -2.7625482218442610e+00 -1.6281302971057046e+00 -1.3611507882368714e+00 + 23 3.5523131127886032e+00 1.1896108813070840e+00 9.9530657328641114e-01 24 5.8789146609400433e-01 -5.8671979342468006e-01 4.7931688214845181e-01 25 -4.2330556542839410e+00 -1.8106883777470766e+00 -2.7235087940759017e+00 26 3.0930939227205014e+00 2.1640873850179121e+00 1.6554079727132640e+00 + 27 9.7999995930949768e-02 3.1717026013231997e-01 1.6000078590931424e-01 + 28 -3.3090612285603669e+00 -9.4859229563116987e-01 -1.6430276092035754e+00 + 29 3.5995369527679815e+00 6.2995337748987346e-01 1.4569239812877377e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml new file mode 100644 index 0000000000..46d2259a58 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml @@ -0,0 +1,97 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 +epsilon: 5e-12 +prerequisites: ! | + atom full + pair lj/class2/coul/long/cs +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/class2/coul/long/cs 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 33.5760671322537 +init_coul: 225.821984927182 +init_stress: ! |2- + 5.9211688629696447e+01 4.0166280880541898e+01 1.1428424401931358e+02 -1.8313080159092728e+01 -1.5969900580111622e+00 2.9609283108833711e+01 +init_forces: ! |2 + 1 1.9726740147580804e+00 1.0652531659861362e+01 1.3504248172557730e+01 + 2 5.9773602492569164e+00 2.2287125320106509e+00 -8.6410631499464188e+00 + 3 -5.1991414959353373e+00 -1.5203289005835016e+01 -5.9044115960705881e+00 + 4 -8.6150307748528110e-01 2.1648553205859727e-01 -7.9748937817185817e-01 + 5 -7.9126882000440735e-01 2.4641781633959928e-01 1.0690022175461449e+00 + 6 -2.5264580724564013e+01 2.6116863396808451e+01 2.8273835660819689e+01 + 7 1.2314280089827911e+00 -8.6226304403607514e+00 -4.6794397558084093e+01 + 8 1.6863346543947078e+00 1.7590647349855144e+00 1.5499614929876426e+01 + 9 4.5421251603000430e+00 -2.6637094138245394e+00 1.4335415966318056e+01 + 10 1.7709036586690491e+01 -2.0756353909058802e+01 -6.3344814364551230e+00 + 11 -1.1210234074847216e+00 4.5868488726975076e-01 -1.4838450100485934e+00 + 12 4.0274745340259415e+00 2.6062821309100061e-02 1.0062814525109602e+00 + 13 7.3593520603638674e-01 -3.2875191223545214e-01 -1.9280648026091876e-01 + 14 -1.3854961965868833e+00 4.2491546365504651e-01 -9.6019879873191283e-01 + 15 3.4468601968712520e-01 6.4898067467888376e-01 -7.1535680693535542e-01 + 16 1.3836280712089227e+01 -1.1205641586252435e+01 -3.4017910724794326e+01 + 17 -1.6294796534984382e+01 1.5780090341562858e+01 3.0498579381319132e+01 + 18 3.5889662829809099e-01 4.7755567744484901e+00 -7.8622106608475955e+00 + 19 1.9902513692089541e+00 -7.2103269562052419e-01 5.5212096820301451e+00 + 20 -2.9131429070350321e+00 -3.9872173590891928e+00 4.1251888590436980e+00 + 21 -1.0013137248539186e+00 1.0112880465190266e+00 5.6452115340294706e-01 + 22 -2.7314974294364940e+00 -1.6700869582449092e+00 -1.2132663141449032e+00 + 23 3.3192654976857052e+00 1.0710584639122191e+00 1.1503838077476223e+00 + 24 9.6215247702178708e-02 3.7637149851243928e-01 -2.6028432346533548e-01 + 25 -3.2435237609040151e+00 -1.9205363082009956e+00 -1.8821223615301559e+00 + 26 2.5878391799757514e+00 1.2909703891947659e+00 1.5325912084069340e+00 + 27 -7.3956233348773326e-02 5.6119583726967459e-01 -1.2614616590367472e-02 + 28 -3.0390030269285795e+00 -1.0653610742593265e+00 -1.4405062124128989e+00 + 29 3.5044442704594507e+00 4.9935979258551688e-01 1.4320929369109603e+00 +run_vdwl: 31.2381416233791 +run_coul: 225.413041476168 +run_stress: ! |2- + 5.6896614628159512e+01 3.7173518202151804e+01 9.7159084598536126e+01 -1.6133871877221807e+01 -7.0918741228314364e-01 2.7432392765883961e+01 +run_forces: ! |2 + 1 2.3348555411341776e+00 1.0142042562567646e+01 1.2410309216855408e+01 + 2 5.3854063528998513e+00 1.8452859185946684e+00 -7.8277781902932198e+00 + 3 -5.1336171659346643e+00 -1.4242689938886043e+01 -5.5751679487056318e+00 + 4 -8.2102815507046889e-01 2.0615440111282279e-01 -7.8499947088694932e-01 + 5 -7.7390519446930195e-01 2.6338740279841244e-01 1.0379097944765308e+00 + 6 -2.2730872146741220e+01 2.2808462882723045e+01 2.0636187691326448e+01 + 7 1.1874695294178468e+00 -7.1383198967138890e+00 -3.7141848371548640e+01 + 8 4.3220098704215798e-01 2.9468204353923264e+00 1.4430740167011162e+01 + 9 4.3310884343913729e+00 -3.2580629157945875e+00 1.3255812041445541e+01 + 10 1.6897841095501175e+01 -1.9825758466557129e+01 -6.2807993352147857e+00 + 11 -1.1100056574805355e+00 5.2961608826847029e-01 -1.3863089323843822e+00 + 12 4.0138544801751754e+00 1.2103523549538205e-02 9.2258962969886349e-01 + 13 6.9654558405505884e-01 -3.0679580178778626e-01 -1.9611431186169320e-01 + 14 -1.3754932288349184e+00 4.1774689547713656e-01 -8.5891852677578140e-01 + 15 3.3410360750315582e-01 6.3248923699472948e-01 -7.2000138834856453e-01 + 16 1.2178718931609737e+01 -1.0262107771688425e+01 -2.9695117391038831e+01 + 17 -1.4693441369260942e+01 1.4997009813765155e+01 2.6083840284019065e+01 + 18 -1.4169124860959650e-01 4.3050935024132722e+00 -7.5496080647892247e+00 + 19 2.4111218767664853e+00 -3.9617762638606974e-01 5.7001762151726556e+00 + 20 -2.8437589726904129e+00 -3.8484910588739081e+00 3.6485515218343094e+00 + 21 -1.2055699966124682e+00 8.4549242144649139e-01 8.7129927772266258e-01 + 22 -2.7625592456967643e+00 -1.6281331152574583e+00 -1.3611678524414454e+00 + 23 3.5523307839865463e+00 1.1896210891994561e+00 9.9530107758402098e-01 + 24 5.8789689042146498e-01 -5.8674116769391371e-01 4.7932935341413768e-01 + 25 -4.2330726332052198e+00 -1.8106861749774830e+00 -2.7235232798402587e+00 + 26 3.0931052642335088e+00 2.1641064482851808e+00 1.6554096297073766e+00 + 27 9.8003978911014089e-02 3.1714750202002984e-01 1.6000864705443718e-01 + 28 -3.3090784653337177e+00 -9.4858504896640816e-01 -1.6430389859433081e+00 + 29 3.5995501418915117e+00 6.2996885897472765e-01 1.4569275027501090e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_cut.yaml index 7a4e0029fd..ab398f000e 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 5.0e-14 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 +epsilon: 5e-14 prerequisites: ! | atom full pair lj/cut @@ -26,67 +26,67 @@ init_coul: 0 init_stress: ! |2- 2.1793857186503233e+03 2.1988957679770601e+03 4.6653994738862330e+03 -7.5956544622684294e+02 2.4751393539192360e+01 6.6652061873806701e+02 init_forces: ! |2 - 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 - 19 3.1843079948447594e-04 -2.3918628211596124e-04 1.7427252652160224e-03 - 18 -1.8862629870158503e-02 -3.3402022492930034e-02 3.1000492146377390e-02 - 20 -9.9760831169755002e-04 -1.0209184785886856e-03 3.6910973051849135e-04 - 28 -1.8041315533250560e+02 7.7534079082878250e+01 -1.2206962452216491e+02 + 1 -2.3333390274530558e+01 2.6994567613591141e+02 3.3272827850621582e+02 + 2 1.5828554630423912e+02 1.3025008843536872e+02 -1.8629682358915147e+02 + 3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02 4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292409e+00 + 5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01 + 6 -8.3190665562047559e+02 9.6394165349388834e+02 1.1509101492424436e+03 + 7 5.8203416066164444e+01 -3.3609013622052356e+02 -1.7179626006587685e+03 + 8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02 + 9 7.9156945283109010e+01 8.5273009784086454e+01 3.5032175698457490e+02 10 5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02 11 -2.3530157265571860e+00 -5.9077640075588898e+00 -9.6590723956614433e+00 12 1.7527155197359406e+01 1.0633119514682475e+01 -7.9254397903886167e+00 + 13 8.0986409580712841e+00 -3.2098088269317295e+00 -1.4896399871387664e-01 14 -3.3852721291218528e+00 6.8636181224987958e-01 -8.7507190862837820e+00 - 3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02 - 6 -8.3190665562047559e+02 9.6394165349388834e+02 1.1509101492424436e+03 - 7 5.8203416066164444e+01 -3.3609013622052356e+02 -1.7179626006587685e+03 15 -2.0454999188607306e-01 8.4846165523012136e+00 3.0131615419840618e+00 - 8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02 - 9 7.9156945283109010e+01 8.5273009784086454e+01 3.5032175698457490e+02 16 4.6326331471561195e+02 -3.3087730492363471e+02 -1.1893030175606582e+03 17 -4.5334322060634037e+02 3.1554297967975316e+02 1.2058423415744448e+03 - 5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01 - 13 8.0986409580712841e+00 -3.2098088269317295e+00 -1.4896399871387664e-01 - 2 1.5828554630423912e+02 1.3025008843536872e+02 -1.8629682358915147e+02 - 1 -2.3333390274530558e+01 2.6994567613591141e+02 3.3272827850621582e+02 - 27 5.1810412832327984e+01 -2.2705468907750401e+02 9.0849153441059272e+01 - 29 1.2861063251415729e+02 1.4952718246094855e+02 3.1216040111076961e+01 + 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 3.6591423637378945e+01 -2.1181597497621908e+02 1.1218307103182990e+02 25 -1.4851496072162055e+02 2.3907129270267117e+01 -1.2485640694398953e+02 26 1.1191134671510581e+02 1.8789783424990623e+02 1.2650143102803204e+01 + 27 5.1810412832327984e+01 -2.2705468907750401e+02 9.0849153441059272e+01 + 28 -1.8041315533250560e+02 7.7534079082878250e+01 -1.2206962452216491e+02 + 29 1.2861063251415729e+02 1.4952718246094855e+02 3.1216040111076961e+01 run_vdwl: 146.141845881934 run_coul: 0 run_stress: ! |2- 6.2607996919539414e+02 6.7186287711451007e+02 4.8484814811319825e+02 -3.1994912366099993e+02 -2.8454570233694202e+01 1.2292177984785774e+02 run_forces: ! |2 - 21 -9.9360349613693106e+00 -1.2017930751810615e+01 3.8871035002640411e+01 - 22 -1.8317759630270601e+01 -4.4399932580014960e+00 -2.9440613848490948e+01 - 23 2.8242488499993318e+01 1.6470731119742439e+01 -9.4179957751083716e+00 - 19 2.5526683623032693e-04 -2.4264459877787570e-04 1.6746263982979498e-03 - 18 -1.8062200355604661e-02 -3.1579332593788222e-02 2.9610653727964883e-02 - 20 -8.8300470444450951e-04 -9.1308555583455059e-04 3.5978615104468762e-04 - 28 -2.5472491016132231e+01 1.1754689301175528e+01 -1.7174778481945946e+01 + 1 1.2964030360656510e+01 8.0892418867139781e+01 6.0323172149265375e+01 + 2 1.8550226580094343e+01 1.4016238769424406e+01 -2.2757523570742769e+01 + 3 -2.4823737467155107e+02 1.0508780361006465e+02 8.6172398279574821e+01 4 -8.6006926615992221e+00 3.1744204309217805e+00 -6.2092173142411182e+00 + 5 -1.7308376123424425e+00 -2.5575751812921999e+00 1.0273464092969368e+01 + 6 1.1683402508628048e+02 -9.8726787907693534e+01 -1.4208741286778547e+02 + 7 3.8041576193059332e+00 -1.0704953187717335e+01 -4.2399881156863238e+01 + 8 -1.9935816824605183e+01 1.9886802905972718e+01 5.5348113977772961e+01 + 9 1.1205804476066335e+01 1.3198927883119472e+01 4.9879830769414433e+01 10 6.4812481374149925e+01 -7.6374989222973383e+01 -7.5660087866976198e+01 11 -6.2988690058862247e+00 -8.0952570407173248e+00 -1.6391410857465811e+01 12 1.4369425068541616e+01 1.2193286964902716e+01 -8.2527851881139291e+00 + 13 7.3377072957109331e+00 -2.7955027646062254e+00 -1.0299065890019726e-01 14 -2.7952431407275968e+00 4.3888485898644758e-01 -7.1101001480669570e+00 - 3 -2.4823737467155107e+02 1.0508780361006465e+02 8.6172398279574821e+01 - 6 1.1683402508628048e+02 -9.8726787907693534e+01 -1.4208741286778547e+02 - 7 3.8041576193059332e+00 -1.0704953187717335e+01 -4.2399881156863238e+01 15 -3.9779897755537197e-01 8.1106017384425098e+00 3.0711122406901890e+00 - 8 -1.9935816824605183e+01 1.9886802905972718e+01 5.5348113977772961e+01 - 9 1.1205804476066335e+01 1.3198927883119472e+01 4.9879830769414433e+01 16 5.2787469706921414e+01 -6.7733540563012909e+01 1.5088305700997223e+01 17 -1.4633172233841803e+01 1.0014125744838747e+01 4.0800214574133925e+01 - 5 -1.7308376123424425e+00 -2.5575751812921999e+00 1.0273464092969368e+01 - 13 7.3377072957109331e+00 -2.7955027646062254e+00 -1.0299065890019726e-01 - 2 1.8550226580094343e+01 1.4016238769424406e+01 -2.2757523570742769e+01 - 1 1.2964030360656510e+01 8.0892418867139781e+01 6.0323172149265375e+01 - 27 3.4725372932416243e+00 -3.8995305110569163e+01 1.1703189641257278e+01 - 29 2.2007774610068502e+01 2.7247229536758095e+01 5.4673560754821722e+00 + 18 -1.8062200355604661e-02 -3.1579332593788222e-02 2.9610653727964883e-02 + 19 2.5526683623032693e-04 -2.4264459877787570e-04 1.6746263982979498e-03 + 20 -8.8300470444450951e-04 -9.1308555583455059e-04 3.5978615104468762e-04 + 21 -9.9360349613693106e+00 -1.2017930751810615e+01 3.8871035002640411e+01 + 22 -1.8317759630270601e+01 -4.4399932580014960e+00 -2.9440613848490948e+01 + 23 2.8242488499993318e+01 1.6470731119742439e+01 -9.4179957751083716e+00 24 1.2413321115135656e+01 -3.6423447910437126e+01 2.3794736840993508e+01 25 -3.0031404252373655e+01 5.3796471699550121e+00 -2.5778429463380107e+01 26 1.7604735840312014e+01 3.1032209060135433e+01 1.9586527866121384e+00 + 27 3.4725372932416243e+00 -3.8995305110569163e+01 1.1703189641257278e+01 + 28 -2.5472491016132231e+01 1.1754689301175528e+01 -1.7174778481945946e+01 + 29 2.2007774610068502e+01 2.7247229536758095e+01 5.4673560754821722e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml index c8c089c2f9..1fbeb6c96c 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 5.0e-14 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 +epsilon: 5e-14 prerequisites: ! | atom full pair lj/cut/coul/cut @@ -27,67 +27,67 @@ init_coul: -127.494586297384 init_stress: ! |2- 2.1525611716153662e+03 2.1557329928729714e+03 4.6078922097278992e+03 -7.6038599716248871e+02 1.6844123432798593e+01 6.6957582793947995e+02 init_forces: ! |2 - 21 -6.9075217862024729e+01 -8.0130923554916222e+01 2.1539217334351468e+02 - 22 -1.0659105712622791e+02 -2.5122531116335626e+01 -1.6283773490673144e+02 - 23 1.7515806187289186e+02 1.0400251807240087e+02 -5.2024044475563407e+01 - 19 1.6184514948330486e+00 -1.6594104323963157e+00 5.6561121961585874e+00 - 18 1.2559081003348347e+00 6.6417071010502644e+00 -9.8829024532584242e+00 - 20 -3.4526823962506339e+00 -3.1794201827763624e+00 4.2593058942111073e+00 - 28 -1.7556673492493090e+02 7.2243040777824405e+01 -1.1798873438160003e+02 + 1 -2.1092656745560582e+01 2.6988675971464920e+02 3.3315496490474936e+02 + 2 1.5859534558934598e+02 1.2807631885754938e+02 -1.8817306436786598e+02 + 3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02 4 -7.8195539839911401e+00 2.1451967639942007e+00 -5.9041143405357257e+00 + 5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01 + 6 -8.2989066543991021e+02 9.6019334229339688e+02 1.1479367555385732e+03 + 7 5.7874565768962732e+01 -3.3534001225608625e+02 -1.7140667059841346e+03 + 8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02 + 9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02 10 5.3089511229362836e+02 -6.0998478570024906e+02 -1.8376190076903140e+02 11 -3.3416993157732144e+00 -4.7792759717642461e+00 -1.0199030124429990e+01 12 2.0837574177894211e+01 9.8678992186716794e+00 -6.6547856722461791e+00 + 13 7.7163253262379232e+00 -3.2213746935083791e+00 -1.5767800892174699e-01 14 -4.6138299493865063e+00 1.1336312960558785e+00 -8.7660603717593801e+00 - 3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02 - 6 -8.2989066543991021e+02 9.6019334229339688e+02 1.1479367555385732e+03 - 7 5.7874565768962732e+01 -3.3534001225608625e+02 -1.7140667059841346e+03 15 1.6301594996032190e-02 8.3212544078455526e+00 2.0473863129314336e+00 - 8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02 - 9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02 16 4.6221173850726012e+02 -3.3124459100332649e+02 -1.1865042573522639e+03 17 -4.5568747337591418e+02 3.2159245780234755e+02 1.1980753517323640e+03 - 5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01 - 13 7.7163253262379232e+00 -3.2213746935083791e+00 -1.5767800892174699e-01 - 2 1.5859534558934598e+02 1.2807631885754938e+02 -1.8817306436786598e+02 - 1 -2.1092656745560582e+01 2.6988675971464920e+02 3.3315496490474936e+02 - 27 4.8962873327044548e+01 -2.1594272998432456e+02 8.6423916022225754e+01 - 29 1.2734702050586698e+02 1.4335524696343094e+02 3.2138232790236046e+01 + 18 1.2559081003348347e+00 6.6417071010502644e+00 -9.8829024532584242e+00 + 19 1.6184514948330486e+00 -1.6594104323963157e+00 5.6561121961585874e+00 + 20 -3.4526823962506339e+00 -3.1794201827763624e+00 4.2593058942111073e+00 + 21 -6.9075217862024729e+01 -8.0130923554916222e+01 2.1539217334351468e+02 + 22 -1.0659105712622791e+02 -2.5122531116335626e+01 -1.6283773490673144e+02 + 23 1.7515806187289186e+02 1.0400251807240087e+02 -5.2024044475563407e+01 24 3.4171642978571064e+01 -2.0194723428049528e+02 1.0982449993110693e+02 25 -1.4493455845312886e+02 2.0799052516599719e+01 -1.2091056058537984e+02 26 1.0983616775279704e+02 1.8026261491911859e+02 1.2199618424721184e+01 + 27 4.8962873327044548e+01 -2.1594272998432456e+02 8.6423916022225754e+01 + 28 -1.7556673492493090e+02 7.2243040777824405e+01 -1.1798873438160003e+02 + 29 1.2734702050586698e+02 1.4335524696343094e+02 3.2138232790236046e+01 run_vdwl: 147.040074247861 run_coul: -127.747670332952 run_stress: ! |2- 6.0353517979442461e+02 6.2447478504848948e+02 4.3791289213232773e+02 -3.1645327985666916e+02 -3.0029829817918461e+01 1.2366110043709419e+02 run_forces: ! |2 - 21 -9.0117437110976208e+00 -1.2245002769510558e+01 3.4149930665027604e+01 - 22 -1.8574628130247383e+01 -3.4425614243623759e+00 -2.6438003631560957e+01 - 23 2.6836512900560486e+01 1.4678669844998341e+01 -6.8586294639912868e+00 - 19 2.0601990795228655e+00 -2.0654591624016017e+00 5.3342092406989181e+00 - 18 1.7867918017204881e-01 7.0934616451774222e+00 -8.1844140157389447e+00 - 20 -3.2420367636703245e+00 -3.2567435108459528e+00 3.4326643507650694e+00 - 28 -2.3474871411852092e+01 8.9025628034955400e+00 -1.5678527522469286e+01 + 1 1.4816259361577874e+01 7.9738869562670203e+01 6.1442738232730541e+01 + 2 1.9651626467903323e+01 1.2289294619079556e+01 -2.5586353509806141e+01 + 3 -2.4593644124097807e+02 1.0324855454274562e+02 8.5001206846979514e+01 4 -8.7489077305197966e+00 3.2824728394222484e+00 -6.5528799573062919e+00 + 5 -2.2204206882210045e+00 -1.8704582174988531e+00 1.0433415249486350e+01 + 6 1.1566141963558714e+02 -9.9315755376883999e+01 -1.4165908414891499e+02 + 7 4.0530470234906968e+00 -1.0452540107716739e+01 -4.1479250736990721e+01 + 8 -2.0168010454983431e+01 2.2738989716140548e+01 5.6628319680633581e+01 + 9 1.3835859550747433e+01 6.0277311554736261e+00 5.3337859370227775e+01 10 6.4066994216039774e+01 -7.5535414830831073e+01 -7.5482801528224059e+01 11 -7.4023563023183270e+00 -6.6466434385434114e+00 -1.6954367419722207e+01 12 1.7791559893799452e+01 1.1417548631540143e+01 -6.8410096003357665e+00 + 13 7.0142861949738426e+00 -2.7644703358745439e+00 -2.3054066305694912e-01 14 -4.3979315901951148e+00 8.9942305965266567e-01 -7.0797565928935784e+00 - 3 -2.4593644124097807e+02 1.0324855454274562e+02 8.5001206846979514e+01 - 6 1.1566141963558714e+02 -9.9315755376883999e+01 -1.4165908414891499e+02 - 7 4.0530470234906968e+00 -1.0452540107716739e+01 -4.1479250736990721e+01 15 -3.6033012007078330e-01 7.7431258565450438e+00 2.0411497046102869e+00 - 8 -2.0168010454983431e+01 2.2738989716140548e+01 5.6628319680633581e+01 - 9 1.3835859550747433e+01 6.0277311554736261e+00 5.3337859370227775e+01 16 5.2319713741321443e+01 -6.8429089937297093e+01 1.4574327949254149e+01 17 -1.8290390749253813e+01 1.7655927425392367e+01 3.5962602984966971e+01 - 5 -2.2204206882210045e+00 -1.8704582174988531e+00 1.0433415249486350e+01 - 13 7.0142861949738426e+00 -2.7644703358745439e+00 -2.3054066305694912e-01 - 2 1.9651626467903323e+01 1.2289294619079556e+01 -2.5586353509806141e+01 - 1 1.4816259361577874e+01 7.9738869562670203e+01 6.1442738232730541e+01 - 27 1.4388278299715864e+00 -3.2689045840403274e+01 9.3413561221835106e+00 - 29 2.3348254236732291e+01 2.4017143531533620e+01 6.6807458470145322e+00 + 18 1.7867918017204881e-01 7.0934616451774222e+00 -8.1844140157389447e+00 + 19 2.0601990795228655e+00 -2.0654591624016017e+00 5.3342092406989181e+00 + 20 -3.2420367636703245e+00 -3.2567435108459528e+00 3.4326643507650694e+00 + 21 -9.0117437110976208e+00 -1.2245002769510558e+01 3.4149930665027604e+01 + 22 -1.8574628130247383e+01 -3.4425614243623759e+00 -2.6438003631560957e+01 + 23 2.6836512900560486e+01 1.4678669844998341e+01 -6.8586294639912868e+00 24 1.0582726005225370e+01 -3.1420805532367773e+01 2.3645380201169598e+01 25 -2.9311971392394881e+01 3.1879553971926993e+00 -2.4340486203032285e+01 26 1.7484074968176976e+01 2.7212259853477590e+01 1.3601985482950725e+00 + 27 1.4388278299715864e+00 -3.2689045840403274e+01 9.3413561221835106e+00 + 28 -2.3474871411852092e+01 8.9025628034955400e+00 -1.5678527522469286e+01 + 29 2.3348254236732291e+01 2.4017143531533620e+01 6.6807458470145322e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml index 5e55946017..33bb3bbe2b 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml @@ -1,10 +1,11 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/cut/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic @@ -31,67 +32,67 @@ init_coul: 225.821815126925 init_stress: ! |2- 2.1566096102905212e+03 2.1560522619501480e+03 4.6266534799074097e+03 -7.5506792664852810e+02 1.8227392498787179e+01 6.7620047095233247e+02 init_forces: ! |2 - 21 -6.9665137396438112e+01 -7.7245616766991660e+01 2.1699117009298578e+02 - 22 -1.0627535437497887e+02 -2.6762752151475254e+01 -1.6366208350109022e+02 - 23 1.7552271103327649e+02 1.0442578541745208e+02 -5.2822837143660387e+01 - 19 1.9902251287219543e+00 -7.2137757102175326e-01 5.5223639838180727e+00 - 18 3.5422516456607112e-01 4.7664525690678010e+00 -7.8521647968499169e+00 - 20 -2.9136075741134135e+00 -3.9877101082545643e+00 4.1254812365563023e+00 - 28 -1.7608383951257380e+02 7.3301743321101739e+01 -1.1852450102612136e+02 + 1 -2.0618462763941597e+01 2.6955824557331817e+02 3.3303971969628577e+02 + 2 1.5804320290259730e+02 1.2736070680044999e+02 -1.8761875322370290e+02 + 3 -1.3527534370855790e+02 -3.8712699678510739e+02 -1.4567473564586999e+02 4 -7.9523001611903004e+00 2.1529958675030305e+00 -5.8368703457146163e+00 + 5 -3.0582326251525678e+00 -3.3883809187242964e+00 1.2083017854050967e+01 + 6 -8.3040738820822730e+02 9.6005828042359281e+02 1.1483437825765977e+03 + 7 5.8120185166710627e+01 -3.3519870126974780e+02 -1.7141420770646753e+03 + 8 1.4294529110557448e+02 -1.0473948537024830e+02 4.0227440364265198e+02 + 9 8.0782664801292412e+01 7.9461689376462743e+01 3.5173823756192235e+02 10 5.3094587078352731e+02 -6.1005663210778175e+02 -1.8379407345475141e+02 11 -3.2540499141649786e+00 -4.8802394286887329e+00 -1.0222975736126038e+01 12 2.0387995352464142e+01 1.0150732333668605e+01 -6.4963658198523637e+00 + 13 8.0249443601010526e+00 -3.2177034494059380e+00 -3.2677700468242432e-01 14 -4.4397845432063852e+00 1.0429791239998418e+00 -8.8467682628524411e+00 - 3 -1.3527534370855790e+02 -3.8712699678510739e+02 -1.4567473564586999e+02 - 6 -8.3040738820822730e+02 9.6005828042359281e+02 1.1483437825765977e+03 - 7 5.8120185166710627e+01 -3.3519870126974780e+02 -1.7141420770646753e+03 15 1.4977268342910116e-01 8.2844605613269025e+00 2.0022126568305456e+00 - 8 1.4294529110557448e+02 -1.0473948537024830e+02 4.0227440364265198e+02 - 9 8.0782664801292412e+01 7.9461689376462743e+01 3.5173823756192235e+02 16 4.6252785745102693e+02 -3.3138888536570045e+02 -1.1873830399415435e+03 17 -4.5576456304060491e+02 3.2171257028674950e+02 1.1992024569249213e+03 - 5 -3.0582326251525678e+00 -3.3883809187242964e+00 1.2083017854050967e+01 - 13 8.0249443601010526e+00 -3.2177034494059380e+00 -3.2677700468242432e-01 - 2 1.5804320290259730e+02 1.2736070680044999e+02 -1.8761875322370290e+02 - 1 -2.0618462763941597e+01 2.6955824557331817e+02 3.3303971969628577e+02 - 27 4.9789358000243809e+01 -2.1702160604151146e+02 8.7170422564672961e+01 - 29 1.2668894747540401e+02 1.4371756954645073e+02 3.1331335682136434e+01 + 18 3.5422516456607112e-01 4.7664525690678010e+00 -7.8521647968499169e+00 + 19 1.9902251287219543e+00 -7.2137757102175326e-01 5.5223639838180727e+00 + 20 -2.9136075741134135e+00 -3.9877101082545643e+00 4.1254812365563023e+00 + 21 -6.9665137396438112e+01 -7.7245616766991660e+01 2.1699117009298578e+02 + 22 -1.0627535437497887e+02 -2.6762752151475254e+01 -1.6366208350109022e+02 + 23 1.7552271103327649e+02 1.0442578541745208e+02 -5.2822837143660387e+01 24 3.5023962544067167e+01 -2.0265340222862497e+02 1.0716472334679622e+02 25 -1.4546285129442887e+02 2.0973097297530700e+01 -1.2144543956242963e+02 26 1.0987370116457643e+02 1.8142218106460939e+02 1.3660134709697306e+01 + 27 4.9789358000243809e+01 -2.1702160604151146e+02 8.7170422564672961e+01 + 28 -1.7608383951257380e+02 7.3301743321101739e+01 -1.1852450102612136e+02 + 29 1.2668894747540401e+02 1.4371756954645073e+02 3.1331335682136434e+01 run_vdwl: 146.969932845685 run_coul: 231.547223819221 run_stress: ! |2- 6.0915003500707246e+02 6.3099734489395064e+02 4.5850631347176483e+02 -3.1002781778199568e+02 -2.9989785213832519e+01 1.3053414139517639e+02 run_forces: ! |2 - 21 -9.8190589026954900e+00 -9.2646568261250746e+00 3.5602732479020787e+01 - 22 -1.7981862279708128e+01 -5.1466131620539572e+00 -2.7099137281623833e+01 - 23 2.7159817699916164e+01 1.5032332828113882e+01 -7.6944563510728319e+00 - 19 2.4125111059935511e+00 -8.7925981492705563e-01 5.4232992638105104e+00 - 18 -6.3726923555038051e-01 4.7973251807363830e+00 -6.5668081899777073e+00 - 20 -2.7248803445351588e+00 -3.8904686920602902e+00 3.4619755015532667e+00 - 28 -2.4164736062669249e+01 9.4962417865107938e+00 -1.5922775191014225e+01 + 1 1.5318919850572806e+01 7.9282401393560946e+01 6.1573406079985290e+01 + 2 1.9396976103452584e+01 1.2345009578188996e+01 -2.5332936381019135e+01 + 3 -2.4626010838248081e+02 1.0353987453079894e+02 8.5144848064076527e+01 4 -8.8799790196154174e+00 3.3241582453182850e+00 -6.4497295145390607e+00 + 5 -2.3921298369027211e+00 -1.8640446027230397e+00 1.0409771237667691e+01 + 6 1.1514350774120550e+02 -9.9343273705726290e+01 -1.4128643713842419e+02 + 7 4.4121943913120507e+00 -1.0659283246845636e+01 -4.1672997953406181e+01 + 8 -1.9867783268323649e+01 2.2748959518230702e+01 5.6456512822888548e+01 + 9 1.3497118196591632e+01 6.1641778280888868e+00 5.3035388456119485e+01 10 6.4064118589590365e+01 -7.5531391512657578e+01 -7.5546937349480885e+01 11 -7.3191394313773790e+00 -6.8855181594816397e+00 -1.7097024407609748e+01 12 1.7332128235292799e+01 1.1587338382628545e+01 -6.6950974554233937e+00 + 13 7.3167736710828617e+00 -2.7360217555016577e+00 -4.0451132381702781e-01 14 -4.2029786654038359e+00 8.3858585765595739e-01 -7.1469688262826514e+00 - 3 -2.4626010838248081e+02 1.0353987453079894e+02 8.5144848064076527e+01 - 6 1.1514350774120550e+02 -9.9343273705726290e+01 -1.4128643713842419e+02 - 7 4.4121943913120507e+00 -1.0659283246845636e+01 -4.1672997953406181e+01 15 -2.3374818519103110e-01 7.7706237191767702e+00 2.0011105405761827e+00 - 8 -1.9867783268323649e+01 2.2748959518230702e+01 5.6456512822888548e+01 - 9 1.3497118196591632e+01 6.1641778280888868e+00 5.3035388456119485e+01 16 5.2778367300681317e+01 -6.8528214427924539e+01 1.3739542066296107e+01 17 -1.8300842492788746e+01 1.7606322050821845e+01 3.7169239078137288e+01 - 5 -2.3921298369027211e+00 -1.8640446027230397e+00 1.0409771237667691e+01 - 13 7.3167736710828617e+00 -2.7360217555016577e+00 -4.0451132381702781e-01 - 2 1.9396976103452584e+01 1.2345009578188996e+01 -2.5332936381019135e+01 - 1 1.5318919850572806e+01 7.9282401393560946e+01 6.1573406079985290e+01 - 27 2.2656453938690255e+00 -3.4112795985711898e+01 1.0080919795658271e+01 - 29 2.2535473617034118e+01 2.4637995446318733e+01 5.7705996450135073e+00 + 18 -6.3726923555038051e-01 4.7973251807363830e+00 -6.5668081899777073e+00 + 19 2.4125111059935511e+00 -8.7925981492705563e-01 5.4232992638105104e+00 + 20 -2.7248803445351588e+00 -3.8904686920602902e+00 3.4619755015532667e+00 + 21 -9.8190589026954900e+00 -9.2646568261250746e+00 3.5602732479020787e+01 + 22 -1.7981862279708128e+01 -5.1466131620539572e+00 -2.7099137281623833e+01 + 23 2.7159817699916164e+01 1.5032332828113882e+01 -7.6944563510728319e+00 24 1.1638953097463977e+01 -3.2222663983679347e+01 2.1229971509788882e+01 25 -2.9814603307050731e+01 3.4701648992084406e+00 -2.4986494993856635e+01 26 1.7326614420233987e+01 2.8422694630059919e+01 2.8029958169551819e+00 + 27 2.2656453938690255e+00 -3.4112795985711898e+01 1.0080919795658271e+01 + 28 -2.4164736062669249e+01 9.4962417865107938e+00 -1.5922775191014225e+01 + 29 2.2535473617034118e+01 2.4637995446318733e+01 5.7705996450135073e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml new file mode 100644 index 0000000000..e3075004dd --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml @@ -0,0 +1,98 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair lj/cut/coul/long/cs + kspace ewald +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/cut/coul/long/cs 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 749.23722617121 +init_coul: 225.8219568135 +init_stress: ! |2- + 2.1566096883368577e+03 2.1560522976327766e+03 4.6266535442985187e+03 -7.5506788864802854e+02 1.8227410249581407e+01 6.7620047292671313e+02 +init_forces: ! |2 + 1 -2.0618467212541777e+01 2.6955824242324525e+02 3.3303972464336766e+02 + 2 1.5804320669386465e+02 1.2736070728701573e+02 -1.8761875805098219e+02 + 3 -1.3527534361324490e+02 -3.8712699694869161e+02 -1.4567473581938475e+02 + 4 -7.9523003502941947e+00 2.1529962276690187e+00 -5.8368702489484967e+00 + 5 -3.0582327972936723e+00 -3.3883805856719702e+00 1.2083017943735594e+01 + 6 -8.3040738895695506e+02 9.6005828094921776e+02 1.1483437877271833e+03 + 7 5.8120186153554570e+01 -3.3519870169376179e+02 -1.7141420805523358e+03 + 8 1.4294528781576560e+02 -1.0473948679649233e+02 4.0227439593122267e+02 + 9 8.0782667633044809e+01 7.9461688875509282e+01 3.5173824731978874e+02 + 10 5.3094587097305089e+02 -6.1005663184472576e+02 -1.8379407390271172e+02 + 11 -3.2540497983167169e+00 -4.8802389114572753e+00 -1.0222975382885528e+01 + 12 2.0387996265038542e+01 1.0150732406709603e+01 -6.4963664858532129e+00 + 13 8.0249447303751946e+00 -3.2177042251285553e+00 -3.2677664571963699e-01 + 14 -4.4397844165167557e+00 1.0429786624535515e+00 -8.8467688389750787e+00 + 15 1.4977333114462649e-01 8.2844608464876099e+00 2.0022129942293878e+00 + 16 4.6252785844031820e+02 -3.3138888549643650e+02 -1.1873830434774591e+03 + 17 -4.5576456556248422e+02 3.2171257442134981e+02 1.1992024574989593e+03 + 18 3.5422367221988232e-01 4.7664456735918979e+00 -7.8521418903551856e+00 + 19 1.9902149885832001e+00 -7.2138358067299768e-01 5.5223502159188023e+00 + 20 -2.9135955913850102e+00 -3.9876972795591668e+00 4.1254717312299736e+00 + 21 -6.9665144669852197e+01 -7.7245624584946313e+01 2.1699119464274335e+02 + 22 -1.0627536398257720e+02 -2.6762754386730229e+01 -1.6366210121213274e+02 + 23 1.7552272793970928e+02 1.0442579559738584e+02 -5.2822844008213480e+01 + 24 3.5023967400253987e+01 -2.0265342402540912e+02 1.0716473517601423e+02 + 25 -1.4546286558474304e+02 2.0973100984963924e+01 -1.2144545193594621e+02 + 26 1.0987371086668497e+02 1.8142219943048167e+02 1.3660135282892755e+01 + 27 4.9789361752827517e+01 -2.1702162992279213e+02 8.7170431201336527e+01 + 28 -1.7608385545374182e+02 7.3301751536276697e+01 -1.1852451219399934e+02 + 29 1.2668895933351085e+02 1.4371758496011822e+02 3.1331338337280808e+01 +run_vdwl: 146.969929538219 +run_coul: 231.547264708378 +run_stress: ! |2- + 6.0915005812817071e+02 6.3099735259936688e+02 4.5850632798383162e+02 -3.1002780229416248e+02 -2.9989789593280726e+01 1.3053414712792963e+02 +run_forces: ! |2 + 1 1.5318919274287161e+01 7.9282402689767522e+01 6.1573406995103099e+01 + 2 1.9396975672712376e+01 1.2345006413759098e+01 -2.5332936418250078e+01 + 3 -2.4626010953940070e+02 1.0353987528938436e+02 8.5144848313417469e+01 + 4 -8.8799791960752703e+00 3.3241585635154105e+00 -6.4497294227693063e+00 + 5 -2.3921300208834291e+00 -1.8640442852709882e+00 1.0409771277454372e+01 + 6 1.1514350991129784e+02 -9.9343275643233497e+01 -1.4128643682471943e+02 + 7 4.4121956417521897e+00 -1.0659283249353107e+01 -4.1672995676673636e+01 + 8 -1.9867785591059242e+01 2.2748960676152095e+01 5.6456512758704058e+01 + 9 1.3497118516138364e+01 6.1641755893752510e+00 5.3035388445873195e+01 + 10 6.4064118711318343e+01 -7.5531390986309731e+01 -7.5546937595754869e+01 + 11 -7.3191391401304138e+00 -6.8855179514389633e+00 -1.7097024150430183e+01 + 12 1.7332128534369886e+01 1.1587338787527001e+01 -6.6950982284603437e+00 + 13 7.3167739546895616e+00 -2.7360226017305367e+00 -4.0451096791732105e-01 + 14 -4.2029784848341114e+00 8.3858532487319060e-01 -7.1469692881780098e+00 + 15 -2.3374757771468560e-01 7.7706239405600224e+00 2.0011108550611731e+00 + 16 5.2778367561845492e+01 -6.8528214293833656e+01 1.3739542340740513e+01 + 17 -1.8300843740178685e+01 1.7606325466806506e+01 3.7169235758254487e+01 + 18 -6.3726844859522769e-01 4.7973204031635337e+00 -6.5667855687451171e+00 + 19 2.4124997833840771e+00 -8.7926676388707059e-01 5.4232845317552982e+00 + 20 -2.7248694153143038e+00 -3.8904570058984658e+00 3.4619672230089416e+00 + 21 -9.8190604496526213e+00 -9.2646576803347855e+00 3.5602737459636401e+01 + 22 -1.7981862049227122e+01 -5.1466130088156756e+00 -2.7099140070738564e+01 + 23 2.7159819088592272e+01 1.5032333629456989e+01 -7.6944586308781631e+00 + 24 1.1638954275987080e+01 -3.2222667812651558e+01 2.1229973339134027e+01 + 25 -2.9814604043690224e+01 3.4701667034149346e+00 -2.4986496061386624e+01 + 26 1.7326614310426660e+01 2.8422696986266970e+01 2.8029951547009917e+00 + 27 2.2656455991073692e+00 -3.4112800647789015e+01 1.0080921171286972e+01 + 28 -2.4164736857777790e+01 9.4962437758555840e+00 -1.5922776145711470e+01 + 29 2.2535473718625141e+01 2.4637997690668584e+01 5.7705994264820708e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml index 1b20db7a1c..1541156377 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 5.0e-14 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 +epsilon: 5e-14 prerequisites: ! | atom full pair lj/cut/coul/msm @@ -32,67 +32,67 @@ init_coul: 114.131380823567 init_stress: ! |2- 2.1551147118149142e+03 2.1531310016450821e+03 4.6224274885907998e+03 -7.5399488884461846e+02 1.8659600825010816e+01 6.7753815235266666e+02 init_forces: ! |2 + 1 -2.1016398356966974e+01 2.6961779611484451e+02 3.3338430317495994e+02 + 2 1.5822912207263175e+02 1.2711045740058714e+02 -1.8785632280853179e+02 + 3 -1.3530169472483195e+02 -3.8713571709926504e+02 -1.4564908007858847e+02 + 4 -7.8363271181753893e+00 2.1760460209726138e+00 -5.9378537791468391e+00 + 5 -2.9416331677900525e+00 -3.3161141742156843e+00 1.2025305438500135e+01 + 6 -8.2993095356149126e+02 9.6044557378796685e+02 1.1474899757606170e+03 + 7 5.7828224510872907e+01 -3.3555018600570963e+02 -1.7136025040428560e+03 8 1.4278724025640088e+02 -1.0530389447014019e+02 4.0279744438123942e+02 + 9 8.0982805461699229e+01 7.9758825278316181e+01 3.5169424205669787e+02 10 5.3091483101457425e+02 -6.0996228502800284e+02 -1.8384019943029980e+02 11 -3.3126807128460176e+00 -4.7549653053698986e+00 -1.0302167741449942e+01 12 2.0709153219724037e+01 9.7697671123327332e+00 -6.3353019591219484e+00 13 7.9282218638906894e+00 -3.1210248845494526e+00 -3.4425992467768834e-01 14 -4.5709573891916682e+00 1.1642595010194223e+00 -8.8700619959300848e+00 + 15 5.3785918282939153e-02 8.3655504537713874e+00 1.9471305012681563e+00 + 16 4.6240562015276009e+02 -3.3111358811847782e+02 -1.1870498722103234e+03 + 17 -4.5579535293132835e+02 3.2144023284905097e+02 1.1985160009651768e+03 + 18 7.8834015170699856e-01 6.0999277007337671e+00 -8.9956151871830698e+00 + 19 1.8462853118611895e+00 -1.3982672058117223e+00 6.2353852730166475e+00 + 20 -3.1298215708666732e+00 -4.5665463679663034e+00 4.7511024797788082e+00 21 -6.9535714029277429e+01 -7.6484217175455555e+01 2.1607515226454146e+02 22 -1.0635913016151144e+02 -2.7019986794330784e+01 -1.6313649082317843e+02 23 1.7538864882747620e+02 1.0405353807714272e+02 -5.2357141245958552e+01 - 2 1.5822912207263175e+02 1.2711045740058714e+02 -1.8785632280853179e+02 - 3 -1.3530169472483195e+02 -3.8713571709926504e+02 -1.4564908007858847e+02 - 4 -7.8363271181753893e+00 2.1760460209726138e+00 -5.9378537791468391e+00 - 6 -8.2993095356149126e+02 9.6044557378796685e+02 1.1474899757606170e+03 - 7 5.7828224510872907e+01 -3.3555018600570963e+02 -1.7136025040428560e+03 - 19 1.8462853118611895e+00 -1.3982672058117223e+00 6.2353852730166475e+00 - 15 5.3785918282939153e-02 8.3655504537713874e+00 1.9471305012681563e+00 - 18 7.8834015170699856e-01 6.0999277007337671e+00 -8.9956151871830698e+00 - 20 -3.1298215708666732e+00 -4.5665463679663034e+00 4.7511024797788082e+00 - 9 8.0982805461699229e+01 7.9758825278316181e+01 3.5169424205669787e+02 + 24 3.4874995395976718e+01 -2.0109952743653054e+02 1.0666645780790178e+02 + 25 -1.4529091397370476e+02 2.0347045151799009e+01 -1.2117180309713224e+02 + 26 1.0979686528245566e+02 1.8056746517711989e+02 1.3863047434751961e+01 27 4.9268806567247346e+01 -2.1540599266520917e+02 8.6345394436784431e+01 28 -1.7572634923909956e+02 7.2424827393790522e+01 -1.1807149056284722e+02 29 1.2694498092952055e+02 1.4289100071158703e+02 3.1729222911990778e+01 - 16 4.6240562015276009e+02 -3.3111358811847782e+02 -1.1870498722103234e+03 - 17 -4.5579535293132835e+02 3.2144023284905097e+02 1.1985160009651768e+03 - 1 -2.1016398356966974e+01 2.6961779611484451e+02 3.3338430317495994e+02 - 5 -2.9416331677900525e+00 -3.3161141742156843e+00 1.2025305438500135e+01 - 25 -1.4529091397370476e+02 2.0347045151799009e+01 -1.2117180309713224e+02 - 24 3.4874995395976718e+01 -2.0109952743653054e+02 1.0666645780790178e+02 - 26 1.0979686528245566e+02 1.8056746517711989e+02 1.3863047434751961e+01 run_vdwl: 147.043158293232 run_coul: 120.800133568184 run_stress: ! |2- 6.0714736178199996e+02 6.2725764177379574e+02 4.5374246696160844e+02 -3.0771618211335505e+02 -2.8793232490221200e+01 1.3172685327790495e+02 run_forces: ! |2 + 1 1.4901675541185393e+01 7.9362893190165494e+01 6.1758304021013508e+01 + 2 1.9582047807065450e+01 1.2033716111587802e+01 -2.5527890849545621e+01 + 3 -2.4595994776578007e+02 1.0320598804297596e+02 8.5016525898038509e+01 + 4 -8.7666838955959570e+00 3.3307148955442347e+00 -6.5800974544778326e+00 + 5 -2.2550234258401574e+00 -1.8189556044156958e+00 1.0381639896835960e+01 + 6 1.1566145203968264e+02 -9.8961460001337485e+01 -1.4206288177802986e+02 + 7 4.0310214007184113e+00 -1.0796589046204041e+01 -4.1053720345307482e+01 8 -2.0278671065073532e+01 2.2416743324882720e+01 5.7007585309011439e+01 + 9 1.3831275838761206e+01 6.3233083481016310e+00 5.3125632501675732e+01 10 6.4034498202885743e+01 -7.5459355451933178e+01 -7.5613086118755277e+01 11 -7.3900440825588758e+00 -6.7494588207315127e+00 -1.7185399982016623e+01 12 1.7678272698747335e+01 1.1269091206486449e+01 -6.5110680123955236e+00 13 7.2168880103155031e+00 -2.6444826435940221e+00 -4.2612452408505841e-01 14 -4.3479905182835603e+00 9.4719508865379132e-01 -7.1776577935096615e+00 + 15 -3.2415867625154432e-01 7.8105556767018367e+00 1.9327787399546656e+00 + 16 5.2553213225186234e+01 -6.8222972483339788e+01 1.4027042239369928e+01 + 17 -1.8352944471521234e+01 1.7361877908286655e+01 3.6403366175682187e+01 + 18 -2.7787652857121087e-01 6.3930913892933505e+00 -7.3568724155247649e+00 + 19 2.2961499554879796e+00 -1.7083543392295206e+00 5.9508355438033469e+00 + 20 -2.9296176078546390e+00 -4.5612278049900050e+00 3.9549252590661639e+00 21 -9.6780947508028436e+00 -8.5051159538315542e+00 3.4792558615710917e+01 22 -1.8186663092251703e+01 -5.4051681192769436e+00 -2.6632304952295339e+01 23 2.7110231811687829e+01 1.4702212710562977e+01 -7.2378958778892555e+00 - 2 1.9582047807065450e+01 1.2033716111587802e+01 -2.5527890849545621e+01 - 3 -2.4595994776578007e+02 1.0320598804297596e+02 8.5016525898038509e+01 - 4 -8.7666838955959570e+00 3.3307148955442347e+00 -6.5800974544778326e+00 - 6 1.1566145203968264e+02 -9.8961460001337485e+01 -1.4206288177802986e+02 - 7 4.0310214007184113e+00 -1.0796589046204041e+01 -4.1053720345307482e+01 - 19 2.2961499554879796e+00 -1.7083543392295206e+00 5.9508355438033469e+00 - 15 -3.2415867625154432e-01 7.8105556767018367e+00 1.9327787399546656e+00 - 18 -2.7787652857121087e-01 6.3930913892933505e+00 -7.3568724155247649e+00 - 20 -2.9296176078546390e+00 -4.5612278049900050e+00 3.9549252590661639e+00 - 9 1.3831275838761206e+01 6.3233083481016310e+00 5.3125632501675732e+01 + 24 1.1387734102372550e+01 -3.0705433937299183e+01 2.0564412733372382e+01 + 25 -2.9706819413926937e+01 2.8110979952854009e+00 -2.4644098698605937e+01 + 26 1.7395573678803508e+01 2.7712407567875360e+01 3.1227837792584263e+00 27 1.6512844269882598e+00 -3.2507877868527643e+01 9.2893210890173936e+00 28 -2.3920410543003026e+01 8.5646512291710888e+00 -1.5561036534939182e+01 29 2.3043627097427251e+01 2.3800907389135812e+01 6.2424235355667932e+00 - 16 5.2553213225186234e+01 -6.8222972483339788e+01 1.4027042239369928e+01 - 17 -1.8352944471521234e+01 1.7361877908286655e+01 3.6403366175682187e+01 - 1 1.4901675541185393e+01 7.9362893190165494e+01 6.1758304021013508e+01 - 5 -2.2550234258401574e+00 -1.8189556044156958e+00 1.0381639896835960e+01 - 25 -2.9706819413926937e+01 2.8110979952854009e+00 -2.4644098698605937e+01 - 24 1.1387734102372550e+01 -3.0705433937299183e+01 2.0564412733372382e+01 - 26 1.7395573678803508e+01 2.7712407567875360e+01 3.1227837792584263e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml index 59aeb41d7b..a983dc02bc 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml @@ -1,10 +1,11 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 5.0e-13 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 +epsilon: 5e-13 prerequisites: ! | atom full pair lj/cut/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic @@ -31,67 +32,67 @@ init_coul: 225.821851347828 init_stress: ! |2- 2.1566096305532428e+03 2.1560522677062158e+03 4.6266534933320354e+03 -7.5506792335393379e+02 1.8227401993933608e+01 6.7620047504299214e+02 init_forces: ! |2 - 21 -6.9665137768359514e+01 -7.7245616202165436e+01 2.1699117066323527e+02 - 22 -1.0627535707614186e+02 -2.6762753807653660e+01 -1.6366208513695517e+02 - 23 1.7552271422588854e+02 1.0442578659243907e+02 -5.2822836258914116e+01 - 19 1.9902231265754700e+00 -7.2137898950051871e-01 5.5223638520470431e+00 - 18 3.5422571547347614e-01 4.7664525241946274e+00 -7.8521656631675647e+00 - 20 -2.9136057525025101e+00 -3.9877089123366902e+00 4.1254823253812729e+00 - 28 -1.7608384222411630e+02 7.3301742386199109e+01 -1.1852450224218201e+02 + 1 -2.0618464267911786e+01 2.6955824515095657e+02 3.3303971790466971e+02 + 2 1.5804320240246361e+02 1.2736070606787304e+02 -1.8761875188555263e+02 + 3 -1.3527534359989338e+02 -3.8712699690043149e+02 -1.4567473577039485e+02 4 -7.9523001646064291e+00 2.1529963301924471e+00 -5.8368701554806615e+00 + 5 -3.0582324573439124e+00 -3.3883799712367040e+00 1.2083018089179465e+01 + 6 -8.3040738866408844e+02 9.6005828136668970e+02 1.1483437807809082e+03 + 7 5.8120184369097160e+01 -3.3519870131599180e+02 -1.7141420791263022e+03 + 8 1.4294529037600086e+02 -1.0473948563496474e+02 4.0227440568419655e+02 + 9 8.0782666599876720e+01 7.9461688785559645e+01 3.5173823946074668e+02 10 5.3094587090036543e+02 -6.1005663167117950e+02 -1.8379407406291628e+02 11 -3.2540500285585203e+00 -4.8802387273926380e+00 -1.0222975632081258e+01 12 2.0387995521221185e+01 1.0150732391587335e+01 -6.4963667234486069e+00 + 13 8.0249444399429350e+00 -3.2177035823321547e+00 -3.2677687436783698e-01 14 -4.4397846876171876e+00 1.0429790034696189e+00 -8.8467681208164048e+00 - 3 -1.3527534359989338e+02 -3.8712699690043149e+02 -1.4567473577039485e+02 - 6 -8.3040738866408844e+02 9.6005828136668970e+02 1.1483437807809082e+03 - 7 5.8120184369097160e+01 -3.3519870131599180e+02 -1.7141420791263022e+03 15 1.4977263250375636e-01 8.2844602694962735e+00 2.0022132521064626e+00 - 8 1.4294529037600086e+02 -1.0473948563496474e+02 4.0227440568419655e+02 - 9 8.0782666599876720e+01 7.9461688785559645e+01 3.5173823946074668e+02 16 4.6252785864594227e+02 -3.3138888656299093e+02 -1.1873830396170474e+03 17 -4.5576456327333159e+02 3.2171257054701533e+02 1.1992024568624847e+03 - 5 -3.0582324573439124e+00 -3.3883799712367040e+00 1.2083018089179465e+01 - 13 8.0249444399429350e+00 -3.2177035823321547e+00 -3.2677687436783698e-01 - 2 1.5804320240246361e+02 1.2736070606787304e+02 -1.8761875188555263e+02 - 1 -2.0618464267911786e+01 2.6955824515095657e+02 3.3303971790466971e+02 - 27 4.9789357884880488e+01 -2.1702160587579414e+02 8.7170422370750828e+01 - 29 1.2668895009877801e+02 1.4371757005571936e+02 3.1331337187961438e+01 + 18 3.5422571547347614e-01 4.7664525241946274e+00 -7.8521656631675647e+00 + 19 1.9902231265754700e+00 -7.2137898950051871e-01 5.5223638520470431e+00 + 20 -2.9136057525025101e+00 -3.9877089123366902e+00 4.1254823253812729e+00 + 21 -6.9665137768359514e+01 -7.7245616202165436e+01 2.1699117066323527e+02 + 22 -1.0627535707614186e+02 -2.6762753807653660e+01 -1.6366208513695517e+02 + 23 1.7552271422588854e+02 1.0442578659243907e+02 -5.2822836258914116e+01 24 3.5023962840451759e+01 -2.0265340183660416e+02 1.0716472290011653e+02 25 -1.4546285327008255e+02 2.0973096000232136e+01 -1.2144544040782203e+02 26 1.0987370345509248e+02 1.8142218251895059e+02 1.3660136343664782e+01 + 27 4.9789357884880488e+01 -2.1702160587579414e+02 8.7170422370750828e+01 + 28 -1.7608384222411630e+02 7.3301742386199109e+01 -1.1852450224218201e+02 + 29 1.2668895009877801e+02 1.4371757005571936e+02 3.1331337187961438e+01 run_vdwl: 146.969932394973 run_coul: 231.547231027259 run_stress: ! |2- 6.0915004559646684e+02 6.3099733874173205e+02 4.5850630772502740e+02 -3.1002780853804836e+02 -2.9989782729351909e+01 1.3053414635397095e+02 run_forces: ! |2 - 21 -9.8190594543264798e+00 -9.2646555708689924e+00 3.5602732603740016e+01 - 22 -1.7981863440577431e+01 -5.1466143340317450e+00 -2.7099137891686084e+01 - 23 2.7159819315283109e+01 1.5032333117821219e+01 -7.6944558215758123e+00 - 19 2.4125091433118486e+00 -8.7926146006510375e-01 5.4232990590521926e+00 - 18 -6.3726835259723758e-01 4.7973251619048618e+00 -6.5668096068804322e+00 - 20 -2.7248785129452946e+00 -3.8904675805353075e+00 3.4619764299980011e+00 - 28 -2.4164737463031166e+01 9.4962408965485530e+00 -1.5922775772772074e+01 + 1 1.5318918280577572e+01 7.9282401106958375e+01 6.1573405787971858e+01 + 2 1.9396975392512381e+01 1.2345008979618576e+01 -2.5332934850094649e+01 + 3 -2.4626010819298389e+02 1.0353987390000911e+02 8.5144847833756302e+01 4 -8.8799793333953971e+00 3.3241589367507962e+00 -6.4497293597128627e+00 + 5 -2.3921296273181305e+00 -1.8640436356405086e+00 1.0409771669906656e+01 + 6 1.1514351252024848e+02 -9.9343277045289526e+01 -1.4128644060090235e+02 + 7 4.4121937585568691e+00 -1.0659282122293529e+01 -4.1672994426592965e+01 + 8 -1.9867787327847278e+01 2.2748961526464992e+01 5.6456512542354062e+01 + 9 1.3497119328072609e+01 6.1641760514132971e+00 5.3035389141893411e+01 10 6.4064118449943933e+01 -7.5531390901048468e+01 -7.5546937006353559e+01 11 -7.3191394758279866e+00 -6.8855176883411877e+00 -1.7097024484707848e+01 12 1.7332128989954910e+01 1.1587337945376177e+01 -6.6950986294568242e+00 + 13 7.3167737972056504e+00 -2.7360218586026361e+00 -4.0451118789154500e-01 14 -4.2029787248146784e+00 8.3858573354128096e-01 -7.1469687848927164e+00 - 3 -2.4626010819298389e+02 1.0353987390000911e+02 8.5144847833756302e+01 - 6 1.1514351252024848e+02 -9.9343277045289526e+01 -1.4128644060090235e+02 - 7 4.4121937585568691e+00 -1.0659282122293529e+01 -4.1672994426592965e+01 15 -2.3374852087826420e-01 7.7706234158029703e+00 2.0011111418920482e+00 - 8 -1.9867787327847278e+01 2.2748961526464992e+01 5.6456512542354062e+01 - 9 1.3497119328072609e+01 6.1641760514132971e+00 5.3035389141893411e+01 16 5.2778366262337954e+01 -6.8528213317173908e+01 1.3739545725184309e+01 17 -1.8300841112803944e+01 1.7606322828257291e+01 3.7169233988593675e+01 - 5 -2.3921296273181305e+00 -1.8640436356405086e+00 1.0409771669906656e+01 - 13 7.3167737972056504e+00 -2.7360218586026361e+00 -4.0451118789154500e-01 - 2 1.9396975392512381e+01 1.2345008979618576e+01 -2.5332934850094649e+01 - 1 1.5318918280577572e+01 7.9282401106958375e+01 6.1573405787971858e+01 - 27 2.2656449067225992e+00 -3.4112795339715859e+01 1.0080919387176698e+01 - 29 2.2535474805527961e+01 2.4637995225775605e+01 5.7706008105849014e+00 + 18 -6.3726835259723758e-01 4.7973251619048618e+00 -6.5668096068804322e+00 + 19 2.4125091433118486e+00 -8.7926146006510375e-01 5.4232990590521926e+00 + 20 -2.7248785129452946e+00 -3.8904675805353075e+00 3.4619764299980011e+00 + 21 -9.8190594543264798e+00 -9.2646555708689924e+00 3.5602732603740016e+01 + 22 -1.7981863440577431e+01 -5.1466143340317450e+00 -2.7099137891686084e+01 + 23 2.7159819315283109e+01 1.5032333117821219e+01 -7.6944558215758123e+00 24 1.1638953036548925e+01 -3.2222662903256705e+01 2.1229970497291735e+01 25 -2.9814604103781551e+01 3.4701637896625570e+00 -2.4986495288736702e+01 26 1.7326615656323938e+01 2.8422695140957792e+01 2.8029970928606471e+00 + 27 2.2656449067225992e+00 -3.4112795339715859e+01 1.0080919387176698e+01 + 28 -2.4164737463031166e+01 9.4962408965485530e+00 -1.5922775772772074e+01 + 29 2.2535474805527961e+01 2.4637995225775605e+01 5.7706008105849014e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml new file mode 100644 index 0000000000..84462fa46f --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml @@ -0,0 +1,98 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 +epsilon: 5e-13 +prerequisites: ! | + atom full + pair lj/cut/coul/long/cs + kspace ewald +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/cut/coul/long/cs 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 749.237226171238 +init_coul: 225.821984927182 +init_stress: ! |2- + 2.1566097157669415e+03 2.1560523229060404e+03 4.6266535638176556e+03 -7.5506788575767314e+02 1.8227430846963689e+01 6.7620047262857724e+02 +init_forces: ! |2 + 1 -2.0618469093268669e+01 2.6955824115728359e+02 3.3303972355990447e+02 + 2 1.5804320721718588e+02 1.2736071003001784e+02 -1.8761875755234357e+02 + 3 -1.3527534352749143e+02 -3.8712699686274698e+02 -1.4567473579013750e+02 + 4 -7.9523002134561676e+00 2.1529963438869673e+00 -5.8368701901408047e+00 + 5 -3.0582324702615238e+00 -3.3883799910875778e+00 1.2083018155138449e+01 + 6 -8.3040739045533951e+02 9.6005828360955832e+02 1.1483437842793146e+03 + 7 5.8120184549770144e+01 -3.3519870224271858e+02 -1.7141420837497367e+03 + 8 1.4294528979930365e+02 -1.0473948895984468e+02 4.0227439788761023e+02 + 9 8.0782668628130523e+01 7.9461690970113438e+01 3.5173824843647265e+02 + 10 5.3094587101134687e+02 -6.1005663196599448e+02 -1.8379407431228162e+02 + 11 -3.2540499805185501e+00 -4.8802386083933813e+00 -1.0222975436827451e+01 + 12 2.0387995107074278e+01 1.0150731872384274e+01 -6.4963662203006960e+00 + 13 8.0249451648934063e+00 -3.2177038691150739e+00 -3.2677688799333215e-01 + 14 -4.4397849789880066e+00 1.0429790627597175e+00 -8.8467688764347923e+00 + 15 1.4977261307101383e-01 8.2844610161921555e+00 2.0022135182024345e+00 + 16 4.6252785997712436e+02 -3.3138888749129995e+02 -1.1873830431487147e+03 + 17 -4.5576456460451368e+02 3.2171257147532435e+02 1.1992024603941520e+03 + 18 3.5422385526918510e-01 4.7664455015255465e+00 -7.8521419822413758e+00 + 19 1.9902112356131654e+00 -7.2138659669358218e-01 5.5223494464958822e+00 + 20 -2.9135920013359144e+00 -3.9876942824745454e+00 4.1254730500062440e+00 + 21 -6.9665144702413272e+01 -7.7245624525684335e+01 2.1699119472792961e+02 + 22 -1.0627536870617244e+02 -2.6762756626081508e+01 -1.6366210338317708e+02 + 23 1.7552273278997288e+02 1.0442579773438581e+02 -5.2822842077386554e+01 + 24 3.5023967675120289e+01 -2.0265342376976849e+02 1.0716473533049570e+02 + 25 -1.4546286960217307e+02 2.0973098629462047e+01 -1.2144545413790398e+02 + 26 1.0987371495251448e+02 1.8142220182288500e+02 1.3660137643367555e+01 + 27 4.9789361859027338e+01 -2.1702162982324529e+02 8.7170431119454051e+01 + 28 -1.7608386016445402e+02 7.3301750096137496e+01 -1.1852451438078860e+02 + 29 1.2668896406496889e+02 1.4371758629323210e+02 3.1331340577864808e+01 +run_vdwl: 146.969928706786 +run_coul: 231.547284956704 +run_stress: ! |2- + 6.0915007504981611e+02 6.3099736121260946e+02 4.5850632923628029e+02 -3.1002779221768753e+02 -2.9989774106737205e+01 1.3053414718596068e+02 +run_forces: ! |2 + 1 1.5318917913998423e+01 7.9282401075238297e+01 6.1573406501467240e+01 + 2 1.9396975912642198e+01 1.2345009310312596e+01 -2.5332935479992813e+01 + 3 -2.4626010970607831e+02 1.0353987493157926e+02 8.5144848450080104e+01 + 4 -8.8799793792533528e+00 3.3241589546099952e+00 -6.4497293923710250e+00 + 5 -2.3921296326904220e+00 -1.8640436519553909e+00 1.0409771718361517e+01 + 6 1.1514351430345427e+02 -9.9343278439348040e+01 -1.4128644149173567e+02 + 7 4.4121937105623523e+00 -1.0659282055304553e+01 -4.1672994216340925e+01 + 8 -1.9867787969993614e+01 2.2748961876933816e+01 5.6456512020200691e+01 + 9 1.3497119413122370e+01 6.1641761607304568e+00 5.3035389461784376e+01 + 10 6.4064118708908936e+01 -7.5531391362862877e+01 -7.5546937245829895e+01 + 11 -7.3191394032015262e+00 -6.8855175915282079e+00 -1.7097024291252982e+01 + 12 1.7332128669672841e+01 1.1587337518954648e+01 -6.6950982800562135e+00 + 13 7.3167744206112229e+00 -2.7360220869328438e+00 -4.0451120729657158e-01 + 14 -4.2029789682975176e+00 8.3858577610080898e-01 -7.1469693889093362e+00 + 15 -2.3374855723158977e-01 7.7706240764194980e+00 2.0011113886105751e+00 + 16 5.2778366202621179e+01 -6.8528213293826852e+01 1.3739545983764470e+01 + 17 -1.8300841028167838e+01 1.7606322780566334e+01 3.7169233760348867e+01 + 18 -6.3726798676735386e-01 4.7973202783225739e+00 -6.5667860161419780e+00 + 19 2.4124962236064058e+00 -8.7926998063031792e-01 5.4232836819417152e+00 + 20 -2.7248660983527304e+00 -3.8904542983056145e+00 3.4619684384082627e+00 + 21 -9.8190605000754303e+00 -9.2646568135013290e+00 3.5602736550901255e+01 + 22 -1.7981865173915267e+01 -5.1466147266930236e+00 -2.7099140823578551e+01 + 23 2.7159822090428914e+01 1.5032334761247675e+01 -7.6944568355962275e+00 + 24 1.1638953894622333e+01 -3.2222666358885888e+01 2.1229972504563992e+01 + 25 -2.9814606552965838e+01 3.4701643199475036e+00 -2.4986497429352909e+01 + 26 1.7326617238525905e+01 2.8422698057964208e+01 2.8029972149516653e+00 + 27 2.2656453905895795e+00 -3.4112799325915127e+01 1.0080920666391256e+01 + 28 -2.4164739821793603e+01 9.4962422393668877e+00 -1.5922777430204471e+01 + 29 2.2535476685417503e+01 2.4637997867395594e+01 5.7706011868836118e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml index 28b928aa0c..5843fceb67 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 1.0e-13 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:19 202 +epsilon: 1e-13 prerequisites: ! | atom full pair lj/cut/tip4p/long @@ -38,67 +38,67 @@ init_coul: 220.904555359383 init_stress: ! |2- 1.4179908002675882e+03 1.6981521472771326e+03 3.8247898365498659e+03 -1.0685165973996445e+03 -2.2301723469314501e+02 7.0678972133133993e+02 init_forces: ! |2 + 1 1.3731384428493121e+02 3.9920027854840788e+02 1.4671535403601735e+02 + 2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00 + 3 -1.4543663403399538e+02 -3.8854700044105402e+02 -1.3922266457674951e+02 + 4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01 + 5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02 + 6 -8.3044669697571737e+02 9.6003930443804506e+02 1.1483694854778576e+03 + 7 5.8135895738828353e+01 -3.3519692236360061e+02 -1.7141558378818361e+03 8 2.2222305975187413e+02 -1.9487727502660317e+01 7.5254098660516127e+02 + 9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00 10 5.2854808750532732e+02 -6.1591056046926769e+02 -1.9340282225226667e+02 11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01 12 2.4920347090319872e+01 1.6044703403776552e+01 -1.2382381138510290e+01 13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01 14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01 + 15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00 + 16 4.6235900379292781e+02 -3.3129451959604160e+02 -1.1872104846434017e+03 + 17 -4.5562419584375363e+02 3.2174933377566850e+02 1.1991777288967187e+03 + 18 3.5327038190601812e-01 4.7616027705645063e+00 -7.8715620952516669e+00 + 19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00 + 20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00 21 1.5193592132463731e+00 3.2144198763444232e+00 -6.7582252673322509e+00 22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00 23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00 - 2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00 - 3 -1.4543663403399538e+02 -3.8854700044105402e+02 -1.3922266457674951e+02 - 4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01 - 6 -8.3044669697571737e+02 9.6003930443804506e+02 1.1483694854778576e+03 - 7 5.8135895738828353e+01 -3.3519692236360061e+02 -1.7141558378818361e+03 - 19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00 - 15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00 - 18 3.5327038190601812e-01 4.7616027705645063e+00 -7.8715620952516669e+00 - 20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00 - 9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00 + 24 -1.0905447268336348e+00 6.8024490705444629e+00 -3.6841665762708757e+00 + 25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00 + 26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01 27 -1.5292288824966405e+00 7.3670370809055621e+00 -2.7248017347638225e+00 28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00 29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00 - 16 4.6235900379292781e+02 -3.3129451959604160e+02 -1.1872104846434017e+03 - 17 -4.5562419584375363e+02 3.2174933377566850e+02 1.1991777288967187e+03 - 1 1.3731384428493121e+02 3.9920027854840788e+02 1.4671535403601735e+02 - 5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02 - 25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00 - 24 -1.0905447268336348e+00 6.8024490705444629e+00 -3.6841665762708757e+00 - 26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01 run_vdwl: 102.179240398644 run_coul: 221.720424546992 run_stress: ! |2- 3.9536843184623075e+02 4.7478735082143152e+02 2.6697778872541824e+02 -3.2473557133602441e+02 -9.3384532451696117e+01 1.1447113381864786e+02 run_forces: ! |2 + 1 3.2379540774112940e+01 8.3517527414743427e+01 3.0446322576408370e+01 + 2 -2.6293126959640789e-01 -1.8753551336903787e+00 -6.6074949251544546e-01 + 3 -2.3593857243623478e+02 9.7836073928631833e+01 8.4490011242546615e+01 + 4 -3.7637774235278060e-01 1.4515275288094828e-01 -2.8559910145119410e-01 + 5 -6.8204117190800306e-01 6.2446578533889874e-01 2.7378988248683184e-01 + 6 1.0933365729165321e+02 -9.6549045037005016e+01 -1.2841653298209613e+02 + 7 4.9593737826049917e+00 -1.0982207225663631e+01 -4.0074345311087725e+01 8 -1.6165014052240547e+00 3.2404345058645795e+01 1.0398184289445268e+02 + 9 1.3998347047175768e+00 -6.8051250780067472e+00 5.7998397476985875e-01 10 3.9959095982478168e+01 -6.7059878898971292e+01 -8.8447803032655685e+01 11 -1.0802301059782982e+00 1.1219888940584297e+00 -8.4425239997392743e-01 12 2.0545804720403741e+01 1.6756506821178750e+01 -1.0147383979092723e+01 13 -4.0343321874813348e-02 1.7788265176798995e-01 -2.9853594465807470e-01 14 -1.3513516710629265e+00 4.4595934938156750e-01 -2.6265884551665236e-01 + 15 3.1593487998441483e-01 -2.5515183537208080e-01 -1.0797891014048080e+00 + 16 5.1256244569865018e+01 -6.6172009677024661e+01 1.2070939136664409e+01 + 17 -1.7692907416727866e+01 1.6463320315378233e+01 3.6795640394681172e+01 + 18 -1.6194696510616974e-01 4.5570017780853052e+00 -7.3322970257924407e+00 + 19 2.3514102714689615e+00 -7.5578860560606387e-01 5.6642936508687214e+00 + 20 -2.8597552719569386e+00 -3.9142546520933768e+00 3.6472607860602464e+00 21 1.4156882123083809e+00 3.1994560956847562e+00 -6.4435678999424217e+00 22 4.7559025720967556e+00 1.1887804903972874e+00 5.7934257053883416e+00 23 -6.5791547151845498e+00 -3.9974753494116477e+00 1.1725336611476698e+00 - 2 -2.6293126959640789e-01 -1.8753551336903787e+00 -6.6074949251544546e-01 - 3 -2.3593857243623478e+02 9.7836073928631833e+01 8.4490011242546615e+01 - 4 -3.7637774235278060e-01 1.4515275288094828e-01 -2.8559910145119410e-01 - 6 1.0933365729165321e+02 -9.6549045037005016e+01 -1.2841653298209613e+02 - 7 4.9593737826049917e+00 -1.0982207225663631e+01 -4.0074345311087725e+01 - 19 2.3514102714689615e+00 -7.5578860560606387e-01 5.6642936508687214e+00 - 15 3.1593487998441483e-01 -2.5515183537208080e-01 -1.0797891014048080e+00 - 18 -1.6194696510616974e-01 4.5570017780853052e+00 -7.3322970257924407e+00 - 20 -2.8597552719569386e+00 -3.9142546520933768e+00 3.6472607860602464e+00 - 9 1.3998347047175768e+00 -6.8051250780067472e+00 5.7998397476985875e-01 + 24 -1.2476216693532436e+00 7.0412609028878901e+00 -3.7704984044487455e+00 + 25 5.3901883576076450e+00 -3.4508321180203627e-01 4.2395901334590524e+00 + 26 -4.6303654307411399e+00 -6.8134281037859301e+00 -1.0346808880595877e+00 27 -1.8378768075421317e+00 7.4880775093473533e+00 -2.6847264242122688e+00 28 6.6966633089203391e+00 -2.2313684816363604e+00 4.2842114180410844e+00 29 -4.4013620273780845e+00 -5.2116284583392112e+00 -1.6564246240672249e+00 - 16 5.1256244569865018e+01 -6.6172009677024661e+01 1.2070939136664409e+01 - 17 -1.7692907416727866e+01 1.6463320315378233e+01 3.6795640394681172e+01 - 1 3.2379540774112940e+01 8.3517527414743427e+01 3.0446322576408370e+01 - 5 -6.8204117190800306e-01 6.2446578533889874e-01 2.7378988248683184e-01 - 25 5.3901883576076450e+00 -3.4508321180203627e-01 4.2395901334590524e+00 - 24 -1.2476216693532436e+00 7.0412609028878901e+00 -3.7704984044487455e+00 - 26 -4.6303654307411399e+00 -6.8134281037859301e+00 -1.0346808880595877e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml index 1d6aa32f04..e422b1bd1c 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 5.0e-13 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:19 202 +epsilon: 5e-13 prerequisites: ! | atom full pair lj/cut/tip4p/long @@ -38,67 +38,67 @@ init_coul: 220.904588455609 init_stress: ! |2- 1.4179908194794866e+03 1.6981521517100007e+03 3.8247898490384250e+03 -1.0685165954305710e+03 -2.2301722609703918e+02 7.0678972492750643e+02 init_forces: ! |2 + 1 1.3731384283548081e+02 3.9920027811413058e+02 1.4671535235573168e+02 + 2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00 + 3 -1.4543663391923076e+02 -3.8854700055097300e+02 -1.3922266469593490e+02 + 4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01 + 5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02 + 6 -8.3044669753026062e+02 9.6003930520948552e+02 1.1483694838125878e+03 + 7 5.8135894976125222e+01 -3.3519692238213986e+02 -1.7141558400143274e+03 8 2.2222305907114117e+02 -1.9487727724318262e+01 7.5254098859086264e+02 + 9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00 10 5.2854808762099549e+02 -6.1591056007977613e+02 -1.9340282286619947e+02 11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01 12 2.4920347175940520e+01 1.6044703559688728e+01 -1.2382381962363933e+01 13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01 14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01 + 15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00 + 16 4.6235900473074264e+02 -3.3129452068302044e+02 -1.1872104839749913e+03 + 17 -4.5562419604336907e+02 3.2174933415042017e+02 1.1991777287808720e+03 + 18 3.5327098235417681e-01 4.7616027558737439e+00 -7.8715630868265229e+00 + 19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00 + 20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00 21 1.5193589985453577e+00 3.2144199479391911e+00 -6.7582250028542115e+00 22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00 23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00 - 2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00 - 3 -1.4543663391923076e+02 -3.8854700055097300e+02 -1.3922266469593490e+02 - 4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01 - 6 -8.3044669753026062e+02 9.6003930520948552e+02 1.1483694838125878e+03 - 7 5.8135894976125222e+01 -3.3519692238213986e+02 -1.7141558400143274e+03 - 19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00 - 15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00 - 18 3.5327098235417681e-01 4.7616027558737439e+00 -7.8715630868265229e+00 - 20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00 - 9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00 + 24 -1.0905446993217227e+00 6.8024491702255219e+00 -3.6841668240304775e+00 + 25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00 + 26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01 27 -1.5292288657572302e+00 7.3670372933400197e+00 -2.7248019284366976e+00 28 6.4035005649493479e+00 -2.1779026033513014e+00 4.1727097093108574e+00 29 -4.5201927345996555e+00 -5.1735150000565087e+00 -1.4886414114327997e+00 - 16 4.6235900473074264e+02 -3.3129452068302044e+02 -1.1872104839749913e+03 - 17 -4.5562419604336907e+02 3.2174933415042017e+02 1.1991777287808720e+03 - 1 1.3731384283548081e+02 3.9920027811413058e+02 1.4671535235573168e+02 - 5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02 - 25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00 - 24 -1.0905446993217227e+00 6.8024491702255219e+00 -3.6841668240304775e+00 - 26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01 run_vdwl: 102.179240281819 run_coul: 221.72043369007 run_stress: ! |2- 3.9536844685406197e+02 4.7478735366545340e+02 2.6697778712793865e+02 -3.2473556197508509e+02 -9.3384529246395616e+01 1.1447113568800172e+02 run_forces: ! |2 + 1 3.2379539694040083e+01 8.3517527420396235e+01 3.0446322003427230e+01 + 2 -2.6293176067774748e-01 -1.8753559256825343e+00 -6.6074805412350757e-01 + 3 -2.3593857200361191e+02 9.7836073260611272e+01 8.4490010947326468e+01 + 4 -3.7637798569411851e-01 1.4515335713562016e-01 -2.8559897785164967e-01 + 5 -6.8204117043071300e-01 6.2446673118754414e-01 2.7379021833098716e-01 + 6 1.0933366022646435e+02 -9.6549048092587924e+01 -1.2841653624074331e+02 + 7 4.9593739734408855e+00 -1.0982206357338827e+01 -4.0074341840062111e+01 8 -1.6165053869904651e+00 3.2404346873061620e+01 1.0398184151912643e+02 + 9 1.3998364906824199e+00 -6.8051265118796431e+00 5.7998551394435172e-01 10 3.9959095810012961e+01 -6.7059878243072802e+01 -8.8447802744729799e+01 11 -1.0802302719514865e+00 1.1219894748386876e+00 -8.4425247683472560e-01 12 2.0545804874003100e+01 1.6756506862182029e+01 -1.0147384903004356e+01 13 -4.0343127361420671e-02 1.7788248239998272e-01 -2.9853580182052586e-01 14 -1.3513519617740402e+00 4.4595903368860967e-01 -2.6265873012314578e-01 + 15 3.1593459896798887e-01 -2.5515203222240529e-01 -1.0797884994466638e+00 + 16 5.1256243181143134e+01 -6.6172008507524183e+01 1.2070943382988711e+01 + 17 -1.7692905581269478e+01 1.6463320079069746e+01 3.6795635735036896e+01 + 18 -1.6194608116032930e-01 4.5570024281493904e+00 -7.3322988040856369e+00 + 19 2.3514081526937800e+00 -7.5579018716331670e-01 5.6642935667801204e+00 + 20 -2.8597532637256351e+00 -3.9142531545167625e+00 3.6472614532374061e+00 21 1.4156879408475120e+00 3.1994561323777044e+00 -6.4435674872296671e+00 22 4.7559002343686556e+00 1.1887791928870963e+00 5.7934241510228901e+00 23 -6.5791517502191210e+00 -3.9974743969812185e+00 1.1725342766620361e+00 - 2 -2.6293176067774748e-01 -1.8753559256825343e+00 -6.6074805412350757e-01 - 3 -2.3593857200361191e+02 9.7836073260611272e+01 8.4490010947326468e+01 - 4 -3.7637798569411851e-01 1.4515335713562016e-01 -2.8559897785164967e-01 - 6 1.0933366022646435e+02 -9.6549048092587924e+01 -1.2841653624074331e+02 - 7 4.9593739734408855e+00 -1.0982206357338827e+01 -4.0074341840062111e+01 - 19 2.3514081526937800e+00 -7.5579018716331670e-01 5.6642935667801204e+00 - 15 3.1593459896798887e-01 -2.5515203222240529e-01 -1.0797884994466638e+00 - 18 -1.6194608116032930e-01 4.5570024281493904e+00 -7.3322988040856369e+00 - 20 -2.8597532637256351e+00 -3.9142531545167625e+00 3.6472614532374061e+00 - 9 1.3998364906824199e+00 -6.8051265118796431e+00 5.7998551394435172e-01 + 24 -1.2476217506160352e+00 7.0412610417789230e+00 -3.7704986625434631e+00 + 25 5.3901862848597801e+00 -3.4508437671681635e-01 4.2395892090132064e+00 + 26 -4.6303631204520315e+00 -6.8134266068066900e+00 -1.0346794667680241e+00 27 -1.8378773182657191e+00 7.4880773687654925e+00 -2.6847264500512029e+00 28 6.6966605937639985e+00 -2.2313693477537879e+00 4.2842101037191496e+00 29 -4.4013595210884091e+00 -5.2116279982831486e+00 -1.6564229411980371e+00 - 16 5.1256243181143134e+01 -6.6172008507524183e+01 1.2070943382988711e+01 - 17 -1.7692905581269478e+01 1.6463320079069746e+01 3.6795635735036896e+01 - 1 3.2379539694040083e+01 8.3517527420396235e+01 3.0446322003427230e+01 - 5 -6.8204117043071300e-01 6.2446673118754414e-01 2.7379021833098716e-01 - 25 5.3901862848597801e+00 -3.4508437671681635e-01 4.2395892090132064e+00 - 24 -1.2476217506160352e+00 7.0412610417789230e+00 -3.7704986625434631e+00 - 26 -4.6303631204520315e+00 -6.8134266068066900e+00 -1.0346794667680241e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml b/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml index 96ed4e24f3..dcf683ad64 100644 --- a/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 29 16:56:24 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:19 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -24,67 +24,67 @@ init_coul: 0 init_stress: ! |2- 2.1793860702765442e+03 2.1988973006739548e+03 4.6653997757046463e+03 -7.5956547840977657e+02 2.4751222555462579e+01 6.6652036392888783e+02 init_forces: ! |2 - 21 -7.1566111224941466e+01 -8.1615827868082974e+01 2.2589571836321912e+02 - 22 -1.0808840768280938e+02 -2.6193799457291625e+01 -1.6957912850017635e+02 - 23 1.7964463869979215e+02 1.0782102703536296e+02 -5.6305812800990886e+01 - 19 3.1550999538731934e-04 -2.3547436076981214e-04 1.7446585950403025e-03 - 18 -1.8906384130316218e-02 -3.3289903319877120e-02 3.1002159524994338e-02 - 20 -9.9838046573368978e-04 -1.0247297702073541e-03 3.7554152920346243e-04 - 28 -1.8041315712092242e+02 7.7534077323673401e+01 -1.2206962346673878e+02 + 1 -2.3333371439495661e+01 2.6994575219508323e+02 3.3272825313673854e+02 + 2 1.5828554633239543e+02 1.3025008851080227e+02 -1.8629682361873012e+02 + 3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02 4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292409e+00 + 5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01 + 6 -8.3190665577017865e+02 9.6394165359849262e+02 1.1509101493138858e+03 + 7 5.8203416066086497e+01 -3.3609013622066345e+02 -1.7179626006589660e+03 + 8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02 + 9 7.9156945283109010e+01 8.5273009784086454e+01 3.5032175698457490e+02 10 5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02 11 -2.3530157705659089e+00 -5.9077647630874743e+00 -9.6590731306483839e+00 12 1.7527175533257864e+01 1.0633135125931815e+01 -7.9254547977128738e+00 + 13 8.0986467977388905e+00 -3.2098054691860876e+00 -1.4896764422516037e-01 14 -3.3852681640762352e+00 6.8636522241558806e-01 -8.7507232324127902e+00 - 3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02 - 6 -8.3190665577017865e+02 9.6394165359849262e+02 1.1509101493138858e+03 - 7 5.8203416066086497e+01 -3.3609013622066345e+02 -1.7179626006589660e+03 15 -2.0454548597533184e-01 8.4846210333850411e+00 3.0131584888936684e+00 - 8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02 - 9 7.9156945283109010e+01 8.5273009784086454e+01 3.5032175698457490e+02 16 4.6326331470737182e+02 -3.3087730575251749e+02 -1.1893030172945128e+03 17 -4.5334322060638561e+02 3.1554297967903818e+02 1.2058423415750960e+03 - 5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01 - 13 8.0986467977388905e+00 -3.2098054691860876e+00 -1.4896764422516037e-01 - 2 1.5828554633239543e+02 1.3025008851080227e+02 -1.8629682361873012e+02 - 1 -2.3333371439495661e+01 2.6994575219508323e+02 3.3272825313673854e+02 - 27 5.1810361121351349e+01 -2.2705479029845463e+02 9.0849203605408761e+01 - 29 1.2861062995923899e+02 1.4952717734503142e+02 3.1216039459072466e+01 + 18 -1.8906384130316218e-02 -3.3289903319877120e-02 3.1002159524994338e-02 + 19 3.1550999538731934e-04 -2.3547436076981214e-04 1.7446585950403025e-03 + 20 -9.9838046573368978e-04 -1.0247297702073541e-03 3.7554152920346243e-04 + 21 -7.1566111224941466e+01 -8.1615827868082974e+01 2.2589571836321912e+02 + 22 -1.0808840768280938e+02 -2.6193799457291625e+01 -1.6957912850017635e+02 + 23 1.7964463869979215e+02 1.0782102703536296e+02 -5.6305812800990886e+01 24 3.6591426187016836e+01 -2.1181596907066427e+02 1.1218306307928425e+02 25 -1.4851496071422233e+02 2.3907129289749438e+01 -1.2485640694330584e+02 26 1.1191134673083012e+02 1.8789783456849366e+02 1.2650143217269781e+01 + 27 5.1810361121351349e+01 -2.2705479029845463e+02 9.0849203605408761e+01 + 28 -1.8041315712092242e+02 7.7534077323673401e+01 -1.2206962346673878e+02 + 29 1.2861062995923899e+02 1.4952717734503142e+02 3.1216039459072466e+01 run_vdwl: 146.15575719602 run_coul: 0 run_stress: ! |2- 6.2608035182867502e+02 6.7186461286200517e+02 4.8484847453761853e+02 -3.1994914560659902e+02 -2.8454770801518002e+01 1.2292146057509750e+02 run_forces: ! |2 - 21 -9.9359866079055514e+00 -1.2018044268816880e+01 3.8871033597676345e+01 - 22 -1.8317759455531416e+01 -4.4399925525744806e+00 -2.9440613291059400e+01 - 23 2.8242488788859244e+01 1.6470730203128170e+01 -9.4179961635146547e+00 - 19 2.5237035695420342e-04 -2.3897699023843862e-04 1.6765558437881385e-03 - 18 -1.8105964829099427e-02 -3.1466548764589292e-02 2.9611748980726414e-02 - 20 -8.8360803344684634e-04 -9.1649277814230036e-04 3.6622203059894030e-04 - 28 -2.5472491462737928e+01 1.1754687221646966e+01 -1.7174776671148638e+01 + 1 1.2964048166307254e+01 8.0892504914468461e+01 6.0323138623572646e+01 + 2 1.8550229074295306e+01 1.4016240276207807e+01 -2.2757526592444570e+01 + 3 -2.4823736955439679e+02 1.0508781293562058e+02 8.6172402565047776e+01 4 -8.6006926302907907e+00 3.1744204069114930e+00 -6.2092172936082353e+00 + 5 -1.7308376011665407e+00 -2.5575751500351536e+00 1.0273464100488859e+01 + 6 1.1683402205982716e+02 -9.8726785920479415e+01 -1.4208741138786152e+02 + 7 3.8041576190481150e+00 -1.0704953181094805e+01 -4.2399881130260994e+01 + 8 -1.9935816728655603e+01 1.9886802961162925e+01 5.5348113833615706e+01 + 9 1.1205804474540194e+01 1.3198927882661575e+01 4.9879830767324208e+01 10 6.4812482412786068e+01 -7.6374988223988879e+01 -7.5660088701897905e+01 11 -6.2988689831808973e+00 -8.0952577500251213e+00 -1.6391411468971999e+01 12 1.4369447518025066e+01 1.2193303985668861e+01 -8.2528018928818252e+00 + 13 7.3377131420587967e+00 -2.7954994026129980e+00 -1.0299429376473945e-01 14 -2.7952390796961164e+00 4.3888836965868994e-01 -7.1101044440471428e+00 - 3 -2.4823736955439679e+02 1.0508781293562058e+02 8.6172402565047776e+01 - 6 1.1683402205982716e+02 -9.8726785920479415e+01 -1.4208741138786152e+02 - 7 3.8041576190481150e+00 -1.0704953181094805e+01 -4.2399881130260994e+01 15 -3.9779450267415739e-01 8.1106062400072290e+00 3.0711091987572563e+00 - 8 -1.9935816728655603e+01 1.9886802961162925e+01 5.5348113833615706e+01 - 9 1.1205804474540194e+01 1.3198927882661575e+01 4.9879830767324208e+01 16 5.2787469620402128e+01 -6.7733542160278702e+01 1.5088305226468673e+01 17 -1.4633172229966092e+01 1.0014125748924098e+01 4.0800214563713354e+01 - 5 -1.7308376011665407e+00 -2.5575751500351536e+00 1.0273464100488859e+01 - 13 7.3377131420587967e+00 -2.7954994026129980e+00 -1.0299429376473945e-01 - 2 1.8550229074295306e+01 1.4016240276207807e+01 -2.2757526592444570e+01 - 1 1.2964048166307254e+01 8.0892504914468461e+01 6.0323138623572646e+01 - 27 3.4724766463282917e+00 -3.8995419418540514e+01 1.1703248881149843e+01 - 29 2.2007769118978800e+01 2.7247221587063649e+01 5.4673542804259307e+00 + 18 -1.8105964829099427e-02 -3.1466548764589292e-02 2.9611748980726414e-02 + 19 2.5237035695420342e-04 -2.3897699023843862e-04 1.6765558437881385e-03 + 20 -8.8360803344684634e-04 -9.1649277814230036e-04 3.6622203059894030e-04 + 21 -9.9359866079055514e+00 -1.2018044268816880e+01 3.8871033597676345e+01 + 22 -1.8317759455531416e+01 -4.4399925525744806e+00 -2.9440613291059400e+01 + 23 2.8242488788859244e+01 1.6470730203128170e+01 -9.4179961635146547e+00 24 1.2413323041041599e+01 -3.6423443806571285e+01 2.3794728955241478e+01 25 -3.0031401614640423e+01 5.3796404363583212e+00 -2.5778429343614480e+01 26 1.7604735970849916e+01 3.1032210684062360e+01 1.9586535547389803e+00 + 27 3.4724766463282917e+00 -3.8995419418540514e+01 1.1703248881149843e+01 + 28 -2.5472491462737928e+01 1.1754687221646966e+01 -1.7174776671148638e+01 + 29 2.2007769118978800e+01 2.7247221587063649e+01 5.4673542804259307e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml b/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml index d072bdc56d..ca52f74356 100644 --- a/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 29 23:00:17 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:19 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -24,67 +24,67 @@ init_coul: -94.9886402094888 init_stress: ! |2- 2.1552561531218485e+03 2.1550255017432773e+03 4.6249224326075973e+03 -7.5359058306584893e+02 1.7747577837935879e+01 6.7153011411602813e+02 init_forces: ! |2 - 21 -6.9216801107529506e+01 -7.7540425740314305e+01 2.1556702302226054e+02 - 22 -1.0638935735173213e+02 -2.6270893015502544e+01 -1.6297592475219733e+02 - 23 1.7499638826838913e+02 1.0435702176947638e+02 -5.2085454299464210e+01 - 19 1.5901967579483638e+00 -1.2252505432489043e+00 5.9348510556003458e+00 - 18 1.3198601303612076e+00 6.3729237492223865e+00 -9.7031056018612176e+00 - 20 -3.1764300504932810e+00 -4.1816263924393864e+00 4.5950672663569696e+00 - 28 -1.7529561093172813e+02 7.2824409510325737e+01 -1.1821767641024830e+02 + 1 -2.1237559496910045e+01 2.6925994468916957e+02 3.3336901232630009e+02 + 2 1.5827172078122189e+02 1.2722226878839314e+02 -1.8784141436248217e+02 + 3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02 4 -7.8195539839911401e+00 2.1451967639942007e+00 -5.9041143405357257e+00 + 5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01 + 6 -8.2984753171651244e+02 9.6016320279506215e+02 1.1479161709711789e+03 + 7 5.7790982692984755e+01 -3.3549002025538402e+02 -1.7142784722881597e+03 + 8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02 + 9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02 10 5.3089511229362836e+02 -6.0998478570024906e+02 -1.8376190076903140e+02 11 -3.3238151558098248e+00 -4.6622820412480737e+00 -1.0103869960811206e+01 12 2.0852131158021709e+01 9.8436645223302115e+00 -6.6236969819772060e+00 + 13 8.0016196813840050e+00 -3.0548108866452219e+00 -3.3344546260108471e-01 14 -4.5407369802833024e+00 1.2542329727829518e+00 -8.8243401990041868e+00 - 3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02 - 6 -8.2984753171651244e+02 9.6016320279506215e+02 1.1479161709711789e+03 - 7 5.7790982692984755e+01 -3.3549002025538402e+02 -1.7142784722881597e+03 15 9.4399958785642155e-02 8.4261817895351943e+00 1.9685504399990159e+00 - 8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02 - 9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02 16 4.6221413953962661e+02 -3.3100415606026348e+02 -1.1865818790383155e+03 17 -4.5573958432062608e+02 3.2078844526438775e+02 1.1988062651520911e+03 - 5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01 - 13 8.0016196813840050e+00 -3.0548108866452219e+00 -3.3344546260108471e-01 - 2 1.5827172078122189e+02 1.2722226878839314e+02 -1.8784141436248217e+02 - 1 -2.1237559496910045e+01 2.6925994468916957e+02 3.3336901232630009e+02 - 27 4.8633559941452859e+01 -2.1563836677030434e+02 8.6569402670577887e+01 - 29 1.2695735068811611e+02 1.4275665966842291e+02 3.1866592810219235e+01 + 18 1.3198601303612076e+00 6.3729237492223865e+00 -9.7031056018612176e+00 + 19 1.5901967579483638e+00 -1.2252505432489043e+00 5.9348510556003458e+00 + 20 -3.1764300504932810e+00 -4.1816263924393864e+00 4.5950672663569696e+00 + 21 -6.9216801107529506e+01 -7.7540425740314305e+01 2.1556702302226054e+02 + 22 -1.0638935735173213e+02 -2.6270893015502544e+01 -1.6297592475219733e+02 + 23 1.7499638826838913e+02 1.0435702176947638e+02 -5.2085454299464210e+01 24 3.4720244901083518e+01 -2.0076355780992097e+02 1.0771713240706835e+02 25 -1.4503795822090635e+02 2.0526762169051700e+01 -1.2092011583004250e+02 26 1.0971819224108398e+02 1.7984401229212241e+02 1.3122085472149342e+01 + 27 4.8633559941452859e+01 -2.1563836677030434e+02 8.6569402670577887e+01 + 28 -1.7529561093172813e+02 7.2824409510325737e+01 -1.1821767641024830e+02 + 29 1.2695735068811611e+02 1.4275665966842291e+02 3.1866592810219235e+01 run_vdwl: 147.106223505251 run_coul: -88.0181496295026 run_stress: ! 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| + atom full + pair lj/long/coul/long + kspace ewald/disp +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald/disp 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/long/coul/long long long 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 749.373775521848 +init_coul: 225.821815126925 +init_stress: ! |2- + 2.1566619777740902e+03 2.1561339369037219e+03 4.6267173221155736e+03 -7.5508635166800991e+02 1.8219495486319847e+01 6.7619475900149655e+02 +init_forces: ! |2 + 1 -2.0622981429393807e+01 2.6956534558011725e+02 3.3304204925517143e+02 + 2 1.5804318302709490e+02 1.2736090910218131e+02 -1.8761883353245216e+02 + 3 -1.3527896432508211e+02 -3.8712541491749789e+02 -1.4567430834698106e+02 + 4 -7.9525168436030773e+00 2.1530554166296176e+00 -5.8369678142768118e+00 + 5 -3.0584210326688970e+00 -3.3883621918483655e+00 1.2083104660267935e+01 + 6 -8.3040950136399044e+02 9.6005842246557552e+02 1.1483426903619145e+03 + 7 5.8117176187526780e+01 -3.3519934567641707e+02 -1.7141478166388797e+03 + 8 1.4294493171390297e+02 -1.0474128177423346e+02 4.0227521160525629e+02 + 9 8.0782715664878268e+01 7.9461644781068358e+01 3.5173834803878833e+02 + 10 5.3094739039340072e+02 -6.1005894329030184e+02 -1.8379453583600960e+02 + 11 -3.2540352897717737e+00 -4.8803819809385027e+00 -1.0223100643333725e+01 + 12 2.0391732170892919e+01 1.0150596216961747e+01 -6.4978637469860816e+00 + 13 8.0251516080555430e+00 -3.2176927494765719e+00 -3.2683209992541434e-01 + 14 -4.4396727557663969e+00 1.0430005884558371e+00 -8.8469672403790529e+00 + 15 1.4998024458760750e-01 8.2845477274856112e+00 2.0021371706680275e+00 + 16 4.6253004030953110e+02 -3.3139195670429746e+02 -1.1873816589319622e+03 + 17 -4.5576220588835747e+02 3.2170885473451676e+02 1.1992075674372097e+03 + 18 3.5638625258145490e-01 4.7708005940782092e+00 -7.8562962420657412e+00 + 19 1.9902577614639423e+00 -7.2127770268183056e-01 5.5221988819092536e+00 + 20 -2.9135477975119137e+00 -3.9876270289423439e+00 4.1253800349019452e+00 + 21 -6.9663077752668514e+01 -7.7247842870041893e+01 2.1698923839494989e+02 + 22 -1.0627534004387260e+02 -2.6762806431184490e+01 -1.6366217211268523e+02 + 23 1.7552279743617564e+02 1.0442576746894673e+02 -5.2822891559610461e+01 + 24 3.5025338162767611e+01 -2.0265091634797420e+02 1.0716856771722603e+02 + 25 -1.4546282924538690e+02 2.0973208751614084e+01 -1.2144531001524807e+02 + 26 1.0987377305379422e+02 1.8142227933955789e+02 1.3660221686848063e+01 + 27 4.9787264851761520e+01 -2.1702378491087205e+02 8.7171908546104049e+01 + 28 -1.7608392919959783e+02 7.3301696261828440e+01 -1.1852448703320457e+02 + 29 1.2668890412925685e+02 1.4371750554769054e+02 3.1331418002784233e+01 +run_vdwl: 147.102364449349 +run_coul: 231.547234893114 +run_stress: ! |2- + 6.0919934118071239e+02 6.3107471521131993e+02 4.5857012318705995e+02 -3.1004403425353422e+02 -2.9997157619130096e+01 1.3052867733884497e+02 +run_forces: ! |2 + 1 1.5314331896585333e+01 7.9288612705254039e+01 6.1575303543287625e+01 + 2 1.9396919110722632e+01 1.2345122082075413e+01 -2.5332948337919333e+01 + 3 -2.4626133633956260e+02 1.0354035883241509e+02 8.5144455581577418e+01 + 4 -8.8802501201458810e+00 3.3242344664852630e+00 -6.4498814606261714e+00 + 5 -2.3923101673531990e+00 -1.8640348534929125e+00 1.0409864013482242e+01 + 6 1.1513979120129747e+02 -9.9341734829867377e+01 -1.4128601583311328e+02 + 7 4.4093114886184308e+00 -1.0659980678044519e+01 -4.1678743692198765e+01 + 8 -1.9868169606612661e+01 2.2747117382132245e+01 5.6457083742188118e+01 + 9 1.3497169620877925e+01 6.1641437968071635e+00 5.3035465738468233e+01 + 10 6.4065528250627793e+01 -7.5533327610494879e+01 -7.5547040409161468e+01 + 11 -7.3191433509572548e+00 -6.8856552787967793e+00 -1.7097166892623680e+01 + 12 1.7335565084896462e+01 1.1587180404709747e+01 -6.6964789973567180e+00 + 13 7.3170462601746324e+00 -2.7360331742062498e+00 -4.0456571436371597e-01 + 14 -4.2028744890021663e+00 8.3860835839777936e-01 -7.1471580735433990e+00 + 15 -2.3354928682031384e-01 7.7706840682891771e+00 2.0010265861877201e+00 + 16 5.2780263247990256e+01 -6.8530904228861573e+01 1.3740498128927118e+01 + 17 -1.8298620946547935e+01 1.7602795219413657e+01 3.7174296946979396e+01 + 18 -6.3511714051266999e-01 4.8016018397768159e+00 -6.5708472215915563e+00 + 19 2.4125453765660763e+00 -8.7915573144057468e-01 5.4231247641999305e+00 + 20 -2.7248412496986525e+00 -3.8904055262085024e+00 3.4618835682768090e+00 + 21 -9.8169830353169907e+00 -9.2669725250391188e+00 3.5600823008740939e+01 + 22 -1.7981884124423797e+01 -5.1466604402270937e+00 -2.7099256232094518e+01 + 23 2.7159949528736021e+01 1.5032360508548862e+01 -7.6945205386426236e+00 + 24 1.1640105258469951e+01 -3.2220309693627385e+01 2.1233691115535787e+01 + 25 -2.9814417733874027e+01 3.4702385006909036e+00 -2.4986236124647096e+01 + 26 1.7326774130651149e+01 2.8422945631353727e+01 2.8030693256692554e+00 + 27 2.2636828404399232e+00 -3.4114834861595448e+01 1.0082389575087330e+01 + 28 -2.4164812531595764e+01 9.4962047242377423e+00 -1.5922767590798220e+01 + 29 2.2535326825769825e+01 2.4637800911314709e+01 5.7706514800725639e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml new file mode 100644 index 0000000000..6e7a91b1d4 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml @@ -0,0 +1,106 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:19 202 +epsilon: 2.5e-09 +prerequisites: ! | + atom full + pair lj/long/tip4p/long + kspace pppm/disp/tip4p +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style pppm/disp/tip4p 1.0e-5 + kspace_modify gewald 0.3 + kspace_modify force/disp/real 0.001 + kspace_modify force/disp/kspace 0.005 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.0 1.0 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 + qdist 0 + typeO 0 + typeH 0 + typeA 0 + typeB 0 +natoms: 29 +init_vdwl: 584.670359070893 +init_coul: 220.904555359383 +init_stress: ! |2- + 1.4179907518567816e+03 1.6981521081440758e+03 3.8247897795492727e+03 -1.0685165979600738e+03 -2.2301723603317933e+02 7.0678975460957838e+02 +init_forces: ! |2 + 1 1.3731384454971254e+02 3.9920027816333527e+02 1.4671535385944733e+02 + 2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00 + 3 -1.4543663227279740e+02 -3.8854700219617757e+02 -1.3922266560344775e+02 + 4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01 + 5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02 + 6 -8.3044669735263210e+02 9.6003930511175383e+02 1.1483694862004249e+03 + 7 5.8135902001138916e+01 -3.3519692557212892e+02 -1.7141558244033672e+03 + 8 2.2222306113041898e+02 -1.9487724475012371e+01 7.5254097093507573e+02 + 9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00 + 10 5.2854811448198768e+02 -6.1591055679501983e+02 -1.9340281827813200e+02 + 11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01 + 12 2.4920320953166684e+01 1.6044685842922149e+01 -1.2382365264982791e+01 + 13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01 + 14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01 + 15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00 + 16 4.6235899435670046e+02 -3.3129450503702833e+02 -1.1872104992473003e+03 + 17 -4.5562419635435378e+02 3.2174933490465634e+02 1.1991777262209341e+03 + 18 3.5327026427352259e-01 4.7616025960598627e+00 -7.8715619141435136e+00 + 19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00 + 20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00 + 21 1.5193591883077349e+00 3.2144199030879488e+00 -6.7582252414360386e+00 + 22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00 + 23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00 + 24 -1.0905447870604845e+00 6.8024490469623906e+00 -3.6841666676664224e+00 + 25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00 + 26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01 + 27 -1.5292288622987564e+00 7.3670370982215285e+00 -2.7248017460341405e+00 + 28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00 + 29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00 +run_vdwl: 102.179199415441 +run_coul: 221.720424574749 +run_stress: ! |2- + 3.9536835059836926e+02 4.7478727611832153e+02 2.6697772213138023e+02 -3.2473551759563611e+02 -9.3384517251004624e+01 1.1447113389415061e+02 +run_forces: ! |2 + 1 3.2379543694095091e+01 8.3517533474668468e+01 3.0446324765540297e+01 + 2 -2.6293125777812743e-01 -1.8753551403615376e+00 -6.6074952829379852e-01 + 3 -2.3593858206223834e+02 9.7836074500199430e+01 8.4490012732579075e+01 + 4 -3.7637774005430330e-01 1.4515275632134367e-01 -2.8559909908376452e-01 + 5 -6.8204117349047333e-01 6.2446579392733381e-01 2.7378988196032061e-01 + 6 1.0933369738542135e+02 -9.6549081355773367e+01 -1.2841652861671275e+02 + 7 4.9593741374539011e+00 -1.0982205074490270e+01 -4.0074332344657762e+01 + 8 -1.6164964517423828e+00 3.2404329611838293e+01 1.0398180359347695e+02 + 9 1.3998347270020033e+00 -6.8051250475180849e+00 5.7998401767503571e-01 + 10 3.9959069894677036e+01 -6.7059817009427704e+01 -8.8447797754483830e+01 + 11 -1.0802301092614446e+00 1.1219889054918024e+00 -8.4425239848885403e-01 + 12 2.0545790084555332e+01 1.6756491338556909e+01 -1.0147374279852464e+01 + 13 -4.0343318322652054e-02 1.7788264857546254e-01 -2.9853594387645793e-01 + 14 -1.3513516832918893e+00 4.4595934974454032e-01 -2.6265884057965921e-01 + 15 3.1593486994562392e-01 -2.5515183581051726e-01 -1.0797891016742802e+00 + 16 5.1256241085467899e+01 -6.6172009357322054e+01 1.2070958681248744e+01 + 17 -1.7692901792987310e+01 1.6463316638296604e+01 3.6795624043957609e+01 + 18 -1.6194704208387012e-01 4.5570016549279950e+00 -7.3322968877636425e+00 + 19 2.3514102703359612e+00 -7.5578860697558603e-01 5.6642936542150100e+00 + 20 -2.8597552716536678e+00 -3.9142546509175768e+00 3.6472607846262273e+00 + 21 1.4156881924178144e+00 3.1994561223697122e+00 -6.4435678803173531e+00 + 22 4.7559025715875727e+00 1.1887804903696844e+00 5.7934257065424006e+00 + 23 -6.5791547155256112e+00 -3.9974753505492755e+00 1.1725336618552618e+00 + 24 -1.2476217160082337e+00 7.0412608813835638e+00 -3.7704984785654614e+00 + 25 5.3901883666295767e+00 -3.4508321075479997e-01 4.2395901512378646e+00 + 26 -4.6303654285662210e+00 -6.8134281022640790e+00 -1.0346808859877155e+00 + 27 -1.8378767955039563e+00 7.4880775187281907e+00 -2.6847264287897374e+00 + 28 6.6966633084764231e+00 -2.2313684819595649e+00 4.2842114179050474e+00 + 29 -4.4013620295570117e+00 -5.2116284612748736e+00 -1.6564246236923319e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_mdf.yaml b/unittest/force-styles/tests/mol-pair-lj_mdf.yaml new file mode 100644 index 0000000000..127547cd86 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_mdf.yaml @@ -0,0 +1,92 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:19 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair lj/mdf +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: lj/mdf 6.5 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 +natoms: 29 +init_vdwl: 749.238128769917 +init_coul: 0 +init_stress: ! |2- + 2.1793844857971967e+03 2.1988910807167194e+03 4.6653956464347211e+03 -7.5956623392526990e+02 2.4752218664713212e+01 6.6652254832700567e+02 +init_forces: ! |2 + 1 -2.3333456445729393e+01 2.6994541715130111e+02 3.3272836403600098e+02 + 2 1.5828554631286443e+02 1.3025008843150323e+02 -1.8629682358090724e+02 + 3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02 + 4 -7.8711102183152724e+00 2.1350433612475350e+00 -5.5954483189689093e+00 + 5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01 + 6 -8.3190657145323598e+02 9.6394157585967685e+02 1.1509101058588815e+03 + 7 5.8203391152120972e+01 -3.3609018510471901e+02 -1.7179623897115100e+03 + 8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02 + 9 7.9156945404948033e+01 8.5273009664329621e+01 3.5032175683823192e+02 + 10 5.3118875274634945e+02 -6.1040990309251561e+02 -1.8355872279721558e+02 + 11 -2.3530151263226666e+00 -5.9077525030323912e+00 -9.6590611210259443e+00 + 12 1.7527040556419152e+01 1.0633031637151412e+01 -7.9253531066396237e+00 + 13 8.0986456357509553e+00 -3.2098047359651880e+00 -1.4896595191878617e-01 + 14 -3.3852718245345153e+00 6.8637005694452491e-01 -8.7507089611400648e+00 + 15 -2.0454759617429125e-01 8.4846189340026257e+00 3.0131599324912650e+00 + 16 4.6326331422454956e+02 -3.3087729037420371e+02 -1.1893030196750692e+03 + 17 -4.5334322511776901e+02 3.1554322933650496e+02 1.2058421140909545e+03 + 18 -1.8856205920908226e-02 -3.3657380846641556e-02 3.1345559228195874e-02 + 19 3.2119183384465578e-04 -2.4442950403900178e-04 1.7531402321548887e-03 + 20 -9.9797590977484174e-04 -1.0244014514626874e-03 3.9741350958193134e-04 + 21 -7.1566239135890612e+01 -8.1615637646874362e+01 2.2589575706544451e+02 + 22 -1.0808841110845904e+02 -2.6193795811011707e+01 -1.6957912582510789e+02 + 23 1.7964463249215535e+02 1.0782103141601046e+02 -5.6305809828670370e+01 + 24 3.6591395075232853e+01 -2.1181605371471485e+02 1.1218279667490468e+02 + 25 -1.4851496073494772e+02 2.3907129094414341e+01 -1.2485640713592713e+02 + 26 1.1191134635354308e+02 1.8789782100385852e+02 1.2650134235513635e+01 + 27 5.1810629413950949e+01 -2.2705426061698401e+02 9.0848881987846696e+01 + 28 -1.8041314536249783e+02 7.7534100857114439e+01 -1.2206963127965662e+02 + 29 1.2861063445049936e+02 1.4952718810862581e+02 3.1216037810340740e+01 +run_vdwl: 146.142938771306 +run_coul: 0 +run_stress: ! |2- + 6.2607827422370883e+02 6.7185771646959995e+02 4.8484269825432040e+02 -3.1994971119380688e+02 -2.8453599030980964e+01 1.2292331223237350e+02 +run_forces: ! |2 + 1 1.2964000396689100e+01 8.0892267678816779e+01 6.0323237031964290e+01 + 2 1.8550219067108070e+01 1.4016234288534728e+01 -2.2757514465613184e+01 + 3 -2.4823731194481798e+02 1.0508770689878355e+02 8.6172340602494870e+01 + 4 -8.6006937785047199e+00 3.1744103796518286e+00 -6.2092116768831964e+00 + 5 -1.7308376426194827e+00 -2.5575752575563651e+00 1.0273464022561964e+01 + 6 1.1683409017502125e+02 -9.8726850559552034e+01 -1.4208744781635966e+02 + 7 3.8041358692158114e+00 -1.0705007215066576e+01 -4.2399446322832219e+01 + 8 -1.9935799766053155e+01 1.9886787977710259e+01 5.5348128888062327e+01 + 9 1.1205806049421183e+01 1.3198926774269243e+01 4.9879830296866871e+01 + 10 6.4812479379225636e+01 -7.6374990958105926e+01 -7.5660080738756648e+01 + 11 -6.2988692484755910e+00 -8.0952467316475172e+00 -1.6391401801081880e+01 + 12 1.4369329449674010e+01 1.2193215509952983e+01 -8.2527090649331765e+00 + 13 7.3377104327473983e+00 -2.7954976458396432e+00 -1.0299311972585762e-01 + 14 -2.7952420267096540e+00 4.3889411992317068e-01 -7.1100894724883599e+00 + 15 -3.9779622065865550e-01 8.1106030137207359e+00 3.0711098878236198e+00 + 16 5.2787474086118877e+01 -6.7733534176990901e+01 1.5088298239601505e+01 + 17 -1.4633177660642213e+01 1.0014392510695110e+01 4.0799972741104789e+01 + 18 -1.8058839496734806e-02 -3.1846480759106975e-02 2.9996583084227656e-02 + 19 2.5788523138616681e-04 -2.4689081230698263e-04 1.6839267797863840e-03 + 20 -8.8284959462040197e-04 -9.1548924391997983e-04 3.8796476197999985e-04 + 21 -9.9361952309491066e+00 -1.2017775020353685e+01 3.8871115643964899e+01 + 22 -1.8317763935337275e+01 -4.4399886451888806e+00 -2.9440610409403156e+01 + 23 2.8242484527873099e+01 1.6470730701095320e+01 -9.4179941582837330e+00 + 24 1.2413262420490540e+01 -3.6423612222048767e+01 2.3794298924499884e+01 + 25 -3.0031415092604146e+01 5.3796434394870500e+00 -2.5778439006629661e+01 + 26 1.7604732980064760e+01 3.1032191967689467e+01 1.9586447754505791e+00 + 27 3.4727551332752293e+00 -3.8994887375138561e+01 1.1702853254878343e+01 + 28 -2.5472489346144421e+01 1.1754711219486996e+01 -1.7174787246988213e+01 + 29 2.2007795730451406e+01 2.7247258188486892e+01 5.4673625160789614e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml new file mode 100644 index 0000000000..141a8129c5 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml @@ -0,0 +1,98 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:19 202 +epsilon: 2.5e-09 +prerequisites: ! | + atom full + pair lj/long/coul/long + kspace ewald/disp +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style ewald/disp 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/long/coul/long long long 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 749.373775521848 +init_coul: 225.821848735651 +init_stress: ! |2- + 2.1566619971777413e+03 2.1561339403554666e+03 4.6267173339267038e+03 -7.5508634750896965e+02 1.8219503143980933e+01 6.7619476298066934e+02 +init_forces: ! |2 + 1 -2.0622983050283263e+01 2.6956534532026660e+02 3.3304204789258222e+02 + 2 1.5804318236525782e+02 1.2736090831253274e+02 -1.8761883190634558e+02 + 3 -1.3527896421124342e+02 -3.8712541504537563e+02 -1.4567430847877733e+02 + 4 -7.9525168048307062e+00 2.1530558910616153e+00 -5.8369676346310433e+00 + 5 -3.0584207850172209e+00 -3.3883611651162857e+00 1.2083104846337029e+01 + 6 -8.3040950170101348e+02 9.6005842292884233e+02 1.1483426887159101e+03 + 7 5.8117175687954337e+01 -3.3519934557062885e+02 -1.7141478181450425e+03 + 8 1.4294493115607600e+02 -1.0474128229188183e+02 4.0227521351864101e+02 + 9 8.0782717537312465e+01 7.9461643941257961e+01 3.5173834992581641e+02 + 10 5.3094739052295813e+02 -6.1005894283134398e+02 -1.8379453639173889e+02 + 11 -3.2540353416884504e+00 -4.8803812583757731e+00 -1.0223100574306732e+01 + 12 2.0391732339908895e+01 1.0150596136392895e+01 -6.4978645047041876e+00 + 13 8.0251516902483022e+00 -3.2176928539144192e+00 -3.2683193496839047e-01 + 14 -4.4396728398821734e+00 1.0430003764525568e+00 -8.8469671673600931e+00 + 15 1.4998012722969783e-01 8.2845474327265212e+00 2.0021377005588481e+00 + 16 4.6253004097986656e+02 -3.3139195729360387e+02 -1.1873816589058192e+03 + 17 -4.5576220608837838e+02 3.2170885522567096e+02 1.1992075671588939e+03 + 18 3.5638692666172422e-01 4.7708004662635961e+00 -7.8562973913826930e+00 + 19 1.9902557918686501e+00 -7.2127903766292345e-01 5.5221986305507542e+00 + 20 -2.9135459365280232e+00 -3.9876257468979133e+00 4.1253810225248220e+00 + 21 -6.9663078206757802e+01 -7.7247842236131575e+01 2.1698923904789154e+02 + 22 -1.0627534327922656e+02 -2.6762808345698627e+01 -1.6366217395385436e+02 + 23 1.7552280114681895e+02 1.0442576888889987e+02 -5.2822890438435344e+01 + 24 3.5025338279002199e+01 -2.0265091608486298e+02 1.0716856701427869e+02 + 25 -1.4546283072641876e+02 2.0973207656415436e+01 -1.2144531070379874e+02 + 26 1.0987377485074465e+02 1.8142228050345557e+02 1.3660223055835980e+01 + 27 4.9787264718793395e+01 -2.1702378474562562e+02 8.7171908352443239e+01 + 28 -1.7608393218721972e+02 7.3301695273891653e+01 -1.1852448845086707e+02 + 29 1.2668890703778598e+02 1.4371750615298978e+02 3.1331419699767945e+01 +run_vdwl: 147.102364008907 +run_coul: 231.547240603322 +run_stress: ! |2- + 6.0919935250491551e+02 6.3107470765705614e+02 4.5857011705905336e+02 -3.1004402377451629e+02 -2.9997154278408505e+01 1.3052868202596429e+02 +run_forces: ! |2 + 1 1.5314330456082375e+01 7.9288612018111891e+01 6.1575302851027473e+01 + 2 1.9396918496621819e+01 1.2345121475473629e+01 -2.5332946995506887e+01 + 3 -2.4626133602019385e+02 1.0354035819524533e+02 8.5144455301573700e+01 + 4 -8.8802504594522595e+00 3.3242350511107621e+00 -6.4498813962602277e+00 + 5 -2.3923099687291249e+00 -1.8640339713465230e+00 1.0409864464366862e+01 + 6 1.1513979588742382e+02 -9.9341738204392712e+01 -1.4128601885199984e+02 + 7 4.4093108872000943e+00 -1.0659979486113585e+01 -4.1678740081576677e+01 + 8 -1.9868174215644906e+01 2.2747119708705185e+01 5.6457083257617292e+01 + 9 1.3497170998650029e+01 6.1641420592811746e+00 5.3035466506751398e+01 + 10 6.4065527994741615e+01 -7.5533327018403170e+01 -7.5547040082015059e+01 + 11 -7.3191435057005689e+00 -6.8856547025426540e+00 -1.7097167055797030e+01 + 12 1.7335566137434544e+01 1.1587180022734630e+01 -6.6964801282487851e+00 + 13 7.3170463446330158e+00 -2.7360332431253380e+00 -4.0456559200963493e-01 + 14 -4.2028745546918724e+00 8.3860817870069837e-01 -7.1471580074965013e+00 + 15 -2.3354961647907332e-01 7.7706838073650077e+00 2.0010271260944892e+00 + 16 5.2780261844222451e+01 -6.8530902806078814e+01 1.3740502790968277e+01 + 17 -1.8298619359534733e+01 1.7602795979823796e+01 3.7174291165212864e+01 + 18 -6.3511633841592818e-01 4.8016018951715571e+00 -6.5708485328908521e+00 + 19 2.4125436021018882e+00 -8.7915717496651880e-01 5.4231245848210579e+00 + 20 -2.7248396478511525e+00 -3.8904046151637077e+00 3.4618845539001772e+00 + 21 -9.8169833938045379e+00 -9.2669714376458963e+00 3.5600822909468476e+01 + 22 -1.7981885549494010e+01 -5.1466617324636976e+00 -2.7099256944231378e+01 + 23 2.7159951409317031e+01 1.5032360893520082e+01 -7.6945199175791847e+00 + 24 1.1640105282264134e+01 -3.2220308641371709e+01 2.1233690113732802e+01 + 25 -2.9814418732341025e+01 3.4702372594087434e+00 -2.4986236433790651e+01 + 26 1.7326775614611016e+01 2.8422946226313826e+01 2.8030707467207598e+00 + 27 2.2636822475247982e+00 -3.4114834383077067e+01 1.0082389229026969e+01 + 28 -2.4164813811789394e+01 9.4962039160805443e+00 -1.5922768136625390e+01 + 29 2.2535327971293803e+01 2.4637800729644507e+01 5.7706525547454497e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml new file mode 100644 index 0000000000..359f98d281 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml @@ -0,0 +1,106 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:20 202 +epsilon: 2.5e-09 +prerequisites: ! | + atom full + pair lj/long/tip4p/long + kspace pppm/disp/tip4p +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style pppm/disp/tip4p 1.0e-5 + kspace_modify gewald 0.3 + kspace_modify force/disp/real 0.001 + kspace_modify force/disp/kspace 0.005 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.0 1.0 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 + qdist 0 + typeO 0 + typeH 0 + typeA 0 + typeB 0 +natoms: 29 +init_vdwl: 584.670359070893 +init_coul: 220.904588455609 +init_stress: ! |2- + 1.4179907710686800e+03 1.6981521125769436e+03 3.8247897920378318e+03 -1.0685165959910000e+03 -2.2301722743707350e+02 7.0678975820574487e+02 +init_forces: ! |2 + 1 1.3731384310026212e+02 3.9920027772905792e+02 1.4671535217916167e+02 + 2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00 + 3 -1.4543663215803275e+02 -3.8854700230609654e+02 -1.3922266572263314e+02 + 4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01 + 5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02 + 6 -8.3044669790717535e+02 9.6003930588319429e+02 1.1483694845351552e+03 + 7 5.8135901238435792e+01 -3.3519692559066823e+02 -1.7141558265358585e+03 + 8 2.2222306044968602e+02 -1.9487724696670316e+01 7.5254097292077699e+02 + 9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00 + 10 5.2854811459765585e+02 -6.1591055640552827e+02 -1.9340281889206480e+02 + 11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01 + 12 2.4920321038787339e+01 1.6044685998834325e+01 -1.2382366088836434e+01 + 13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01 + 14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01 + 15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00 + 16 4.6235899529451524e+02 -3.3129450612400723e+02 -1.1872104985788901e+03 + 17 -4.5562419655396923e+02 3.2174933527940806e+02 1.1991777261050875e+03 + 18 3.5327086472168123e-01 4.7616025813691003e+00 -7.8715629057183696e+00 + 19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00 + 20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00 + 21 1.5193589736067192e+00 3.2144199746827158e+00 -6.7582249769579992e+00 + 22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00 + 23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00 + 24 -1.0905447595485733e+00 6.8024491466434487e+00 -3.6841669154260241e+00 + 25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00 + 26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01 + 27 -1.5292288455593450e+00 7.3670373106559843e+00 -2.7248019397070147e+00 + 28 6.4035005649493479e+00 -2.1779026033513014e+00 4.1727097093108574e+00 + 29 -4.5201927345996555e+00 -5.1735150000565087e+00 -1.4886414114327997e+00 +run_vdwl: 102.179199300034 +run_coul: 221.720433682748 +run_stress: ! |2- + 3.9536836553765158e+02 4.7478727916825864e+02 2.6697772038148395e+02 -3.2473550848789199e+02 -9.3384514166241019e+01 1.1447113579081204e+02 +run_forces: ! |2 + 1 3.2379542492535499e+01 8.3517533524615530e+01 3.0446324181960531e+01 + 2 -2.6293174854835449e-01 -1.8753559371951027e+00 -6.6074808957246900e-01 + 3 -2.3593858163135542e+02 9.7836073832424731e+01 8.4490012437396274e+01 + 4 -3.7637792579260931e-01 1.4515340458953740e-01 -2.8559892786003699e-01 + 5 -6.8204117082861870e-01 6.2446673283831056e-01 2.7379021679282883e-01 + 6 1.0933370032075531e+02 -9.6549084434052659e+01 -1.2841653188645319e+02 + 7 4.9593743734414790e+00 -1.0982204203938888e+01 -4.0074328838316930e+01 + 8 -1.6165004112278949e+00 3.2404331460808031e+01 1.0398180213417409e+02 + 9 1.3998365183815527e+00 -6.8051264978599919e+00 5.7998556240876087e-01 + 10 3.9959069718897844e+01 -6.7059816352959103e+01 -8.8447797471709336e+01 + 11 -1.0802302724434492e+00 1.1219894781482578e+00 -8.4425247465345177e-01 + 12 2.0545790284601143e+01 1.6756491334841474e+01 -1.0147375238241514e+01 + 13 -4.0343160760632955e-02 1.7788248617435704e-01 -2.9853581127691381e-01 + 14 -1.3513520043567606e+00 4.4595903020145866e-01 -2.6265867349772881e-01 + 15 3.1593459354069853e-01 -2.5515203367685607e-01 -1.0797884995990836e+00 + 16 5.1256239710097077e+01 -6.6172008213279113e+01 1.2070962934376734e+01 + 17 -1.7692899959460693e+01 1.6463316404082686e+01 3.6795619396120955e+01 + 18 -1.6194616129658029e-01 4.5570023068648027e+00 -7.3322986650341297e+00 + 19 2.3514081527258335e+00 -7.5579018972105849e-01 5.6642935683113516e+00 + 20 -2.8597532632604890e+00 -3.9142531545561017e+00 3.6472614524509903e+00 + 21 1.4156879189472333e+00 3.1994561603022289e+00 -6.4435674649218173e+00 + 22 4.7559002342185170e+00 1.1887791924041369e+00 5.7934241514806759e+00 + 23 -6.5791517503098182e+00 -3.9974743977995999e+00 1.1725342770695508e+00 + 24 -1.2476217919079191e+00 7.0412610246690130e+00 -3.7704987274779596e+00 + 25 5.3901862883658795e+00 -3.4508438067956720e-01 4.2395892150869452e+00 + 26 -4.6303631198805855e+00 -6.8134266065659190e+00 -1.0346794664878556e+00 + 27 -1.8378773074731063e+00 7.4880773774134299e+00 -2.6847264541457050e+00 + 28 6.6966605937650083e+00 -2.2313693479552619e+00 4.2842101034958384e+00 + 29 -4.4013595213701393e+00 -5.2116280001388269e+00 -1.6564229418774461e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-nm_cut.yaml b/unittest/force-styles/tests/mol-pair-nm_cut.yaml new file mode 100644 index 0000000000..b206aab877 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-nm_cut.yaml @@ -0,0 +1,103 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:20 202 +epsilon: 5e-13 +prerequisites: ! | + atom full + pair nm/cut +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: nm/cut 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 12.0 6.0 + 1 2 0.01 1.75 9.0 6.0 + 1 3 0.02 2.85 12.0 6.0 8.0 + 1 4 0.0173205 2.8 12.0 6.0 + 1 5 0.0173205 2.8 9.0 6.0 7.0 + 2 2 0.005 1 10.0 8.0 + 2 3 0.01 2.1 12.0 6.0 + 2 4 0.005 0.5 12.0 6.0 + 2 5 0.00866025 2.05 12.0 6.0 + 3 3 0.02 3.2 12.0 6.0 + 3 4 0.0173205 3.15 12.0 6.0 + 3 5 0.0173205 3.15 12.0 6.0 + 4 4 0.015 3.1 12.0 6.0 + 4 5 0.015 3.1 12.0 6.0 + 5 5 0.015 3.1 12.0 6.0 +extract: ! | + e0 2 + r0 2 + nn 2 + mm 2 +natoms: 29 +init_vdwl: 184.287044185624 +init_coul: 0 +init_stress: ! |2- + 5.3813236495134174e+02 5.4343071830390340e+02 1.1547088216894811e+03 -1.8847200529399379e+02 4.5015073775137813e+00 1.6576854507236479e+02 +init_forces: ! |2 + 1 -5.7803836599681517e+00 6.7003281032847667e+01 8.2632532722127237e+01 + 2 3.9311209415453156e+01 3.2344999467423904e+01 -4.6269091861167823e+01 + 3 -3.5293778646167176e+01 -9.6505809068742295e+01 -3.5089559562220217e+01 + 4 -5.8171029768045524e-01 1.5275097611614410e-01 -4.1557262125782940e-01 + 5 -1.9610341273963988e-01 -3.4510510985780279e-01 8.7565773587182028e-01 + 6 -2.0719068146254853e+02 2.4015904798135244e+02 2.8700449765521290e+02 + 7 1.4616588596411283e+01 -8.3792797521444157e+01 -4.2793727645451901e+02 + 8 3.6141369683501118e+01 -2.7244286321213682e+01 9.9533553100239558e+01 + 9 1.9676415400506308e+01 2.1193436963044455e+01 8.7070015489461156e+01 + 10 1.3187353642110816e+02 -1.5290514882771478e+02 -4.7331526023227468e+01 + 11 -1.6627726879601451e-01 -4.2097176264150921e-01 -6.9069551898153847e-01 + 12 4.9202042997632418e+00 3.5984939887295972e+00 -2.8993177096232090e+00 + 13 6.0384217047235356e-01 -2.4285652960220039e-01 -9.1071460330150976e-03 + 14 -2.5786650461567612e-01 4.9646848155811080e-02 -6.4057822358865912e-01 + 15 -2.5487027107047550e-02 6.2889888030181318e-01 2.2754512517874129e-01 + 16 1.1533102546700174e+02 -8.2309154480767816e+01 -2.9636588095849100e+02 + 17 -1.1295844011689194e+02 7.8655771094507827e+01 3.0029390460918864e+02 + 18 -1.3981115573065715e-02 -2.3574038208045569e-02 1.9799492491330419e-02 + 19 8.9599139353570940e-05 -2.5713524656850349e-04 9.8463703021094552e-04 + 20 -4.7251838533789967e-04 -5.1841430219707826e-04 2.2530768931685387e-04 + 21 -1.7776820480307318e+01 -2.0259997401419206e+01 5.6076788250271150e+01 + 22 -2.6828711006106499e+01 -6.5014561576040490e+00 -4.2091369108075426e+01 + 23 4.4599549478199776e+01 2.6768376287723640e+01 -1.3978846389509037e+01 + 24 9.0671273282259968e+00 -5.2589429509498167e+01 2.7833672219843749e+01 + 25 -3.6859257404003486e+01 5.9328347038337812e+00 -3.0988339748843647e+01 + 26 2.7784534443239018e+01 4.6650107245319447e+01 3.1405300184637817e+00 + 27 1.2882964877239125e+01 -5.6361972106685570e+01 2.2561805670401998e+01 + 28 -4.4799490702516259e+01 1.9253130813645878e+01 -3.0311947397740930e+01 + 29 3.1921004443145875e+01 3.7112558101945595e+01 7.7475966898074331e+00 +run_vdwl: 87.3805301522505 +run_coul: 0 +run_stress: ! |2- + 3.2220848997846764e+02 3.3970982498430038e+02 4.0549081602547108e+02 -1.0911586410655545e+02 3.1721734197563578e+01 5.9904472580667928e+01 +run_forces: ! |2 + 1 2.6909892703148977e+00 4.8467146468678010e+01 4.6436777787770538e+01 + 2 1.9140909330783455e+01 1.5556017767601208e+01 -2.2294815501056796e+01 + 3 -2.7728726663214978e+01 -5.7270691389297163e+01 -2.0394195609633350e+01 + 4 -5.8011549844082200e-01 1.6648262512610876e-01 -4.2336366435149325e-01 + 5 -1.7940449100115799e-01 -3.1155730279714389e-01 8.5069320888114552e-01 + 6 -1.0279767377150741e+02 1.0129545699137525e+02 2.3755271681023000e+01 + 7 5.9210274646992609e+00 -2.1219330699633812e+01 -9.3044466451442958e+01 + 8 6.0063554365050491e+00 -2.4343067888524783e+00 5.1948415111977027e+01 + 9 1.0296157246519867e+01 1.1136689876602833e+01 4.5421080165663469e+01 + 10 7.8914522223584413e+01 -9.3708686539009378e+01 -3.3793019770182894e+01 + 11 -2.1334920775551727e-01 -4.3406272072677082e-01 -7.5374799100455325e-01 + 12 4.7144371811227055e+00 3.7306767541893193e+00 -2.9238551688511478e+00 + 13 5.7965012982799591e-01 -2.2247544988006879e-01 -6.9144867837503962e-03 + 14 -2.3290607454827431e-01 3.5689720853724412e-02 -5.7463955199372629e-01 + 15 -3.9179374976013356e-02 6.4083141494904250e-01 2.4555152913937292e-01 + 16 3.4262986487221760e+01 -2.7157079887673600e+01 -7.6693091300069824e+01 + 17 -3.0731777593630067e+01 2.1749060797504754e+01 8.2233717747339597e+01 + 18 -1.3922196387781534e-02 -2.3448898920973363e-02 1.9494185574706925e-02 + 19 4.7350467313252411e-05 -2.8574399923812961e-04 9.8256484718186959e-04 + 20 -4.1672805476179774e-04 -4.6737847668254311e-04 2.2341858407757333e-04 + 21 -1.0244890466878260e+01 -1.1161890912597492e+01 3.3400934862718010e+01 + 22 -1.6307421863240453e+01 -4.1510601766304225e+00 -2.5182091146175654e+01 + 23 2.6546070943422158e+01 1.5320133943014929e+01 -8.2119515624220654e+00 + 24 9.5510915284075306e+00 -3.3711360947123012e+01 2.0468641909251474e+01 + 25 -2.6910802160058282e+01 4.0814024426984608e+00 -2.2827450375147130e+01 + 26 1.7351880245334943e+01 2.9623394119689706e+01 2.3443234100954937e+00 + 27 6.2823683362652609e+00 -3.3698901911436543e+01 1.1873623002496267e+01 + 28 -2.5247952800915591e+01 1.1008685262680311e+01 -1.6830364275817590e+01 + 29 1.8970045716132763e+01 2.2693938562091112e+01 4.9542362695715862e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml new file mode 100644 index 0000000000..ab56b77925 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml @@ -0,0 +1,103 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:20 202 +epsilon: 5e-13 +prerequisites: ! | + atom full + pair nm/cut/coul/cut +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: nm/cut/coul/cut 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 12.0 6.0 + 1 2 0.01 1.75 9.0 6.0 + 1 3 0.02 2.85 12.0 6.0 8.0 + 1 4 0.0173205 2.8 12.0 6.0 + 1 5 0.0173205 2.8 9.0 6.0 7.0 + 2 2 0.005 1 10.0 8.0 + 2 3 0.01 2.1 12.0 6.0 + 2 4 0.005 0.5 12.0 6.0 + 2 5 0.00866025 2.05 12.0 6.0 + 3 3 0.02 3.2 12.0 6.0 + 3 4 0.0173205 3.15 12.0 6.0 + 3 5 0.0173205 3.15 12.0 6.0 + 4 4 0.015 3.1 12.0 6.0 + 4 5 0.015 3.1 12.0 6.0 + 5 5 0.015 3.1 12.0 6.0 +extract: ! | + e0 2 + r0 2 + nn 2 + mm 2 +natoms: 29 +init_vdwl: 184.286785891603 +init_coul: -135.322201772298 +init_stress: ! |2- + 5.1099535412443879e+02 4.9267015856417487e+02 1.0972826650625757e+03 -1.9179119371088936e+02 -3.5985836516943652e+00 1.6890666491875683e+02 +init_forces: ! |2 + 1 -3.3237622364758597e+00 6.7713954997753760e+01 8.3067188829067177e+01 + 2 3.9621008700560012e+01 3.0171229889604540e+01 -4.8145332639882334e+01 + 3 -3.5364644744971940e+01 -9.6539501255026011e+01 -3.5029548782863188e+01 + 4 -5.3015461109817663e-01 1.6289587757514515e-01 -7.2423374326431356e-01 + 5 -5.9482314827521177e-01 3.6012564229132904e-01 7.9763541784878933e-01 + 6 -2.0517469128198312e+02 2.3641073678086124e+02 2.8403110395134235e+02 + 7 1.4287738299209584e+01 -8.3042673557006708e+01 -4.2404138177988466e+02 + 8 3.4432579872496632e+01 -2.3062478463316680e+01 1.0196257581358861e+02 + 9 2.1504316475975024e+01 1.5520947058320779e+01 8.8721284584619994e+01 + 10 1.3156277736186865e+02 -1.5256269193303697e+02 -4.7528776206099316e+01 + 11 -1.1549608580120421e+00 7.0751627315313514e-01 -1.2306532477500820e+00 + 12 8.2305373454600836e+00 2.8332067643232048e+00 -1.6285990412442382e+00 + 13 2.2152653863898988e-01 -2.5442239617884921e-01 -1.7821156240885982e-02 + 14 -1.4864243248803288e+00 4.9691633196181018e-01 -6.5591950906426355e-01 + 15 1.9536455977505707e-01 4.6553673584615141e-01 -7.3823010387388632e-01 + 16 1.1408068052592634e+02 -8.3363365075734180e+01 -2.9358101411834207e+02 + 17 -1.1530269288646562e+02 8.4705249217102178e+01 2.9252691476710731e+02 + 18 1.2607896146319246e+00 6.6515350853351460e+00 -9.8941034529134715e+00 + 19 1.6182226631729169e+00 -1.6594283813607693e+00 5.6553541079235838e+00 + 20 -3.4521573063242741e+00 -3.1789176785999720e+00 4.2591620921699045e+00 + 21 -1.5230523428245663e+01 -1.8827777303529409e+01 4.5543598985413915e+01 + 22 -2.5331360436022880e+01 -5.4301878248720961e+00 -3.5349975516643234e+01 + 23 4.0112972843495513e+01 2.2949867135700025e+01 -9.6970781334064569e+00 + 24 6.6473466694181287e+00 -4.2720688813774373e+01 2.5475101119120744e+01 + 25 -3.3278855135511762e+01 2.8247579501663811e+00 -2.7042493390233950e+01 + 26 2.5709355480930235e+01 3.9014887914531776e+01 2.6900053403817590e+00 + 27 1.0035511306793698e+01 -4.5249946085110551e+01 1.8136503701331897e+01 + 28 -3.9953070294941519e+01 1.3962092508592026e+01 -2.6231057257176037e+01 + 29 3.0657392434855581e+01 3.0940622604427993e+01 8.6697893689665211e+00 +run_vdwl: 88.9175999419531 +run_coul: -138.787333288031 +run_stress: ! |2- + 3.0151851275109726e+02 2.8788003764456943e+02 3.5781730323314935e+02 -1.1135409996112588e+02 2.7888145964470993e+01 6.3524744479689346e+01 +run_forces: ! |2 + 1 4.9445212873106597e+00 4.8604615143812858e+01 4.7122128212972150e+01 + 2 1.9509100336298566e+01 1.3173861972463717e+01 -2.4435825230222051e+01 + 3 -2.7666690627572226e+01 -5.7174704804112359e+01 -2.0312202913351406e+01 + 4 -5.9165543023177547e-01 2.1130423212016050e-01 -7.5184772141344403e-01 + 5 -6.0582161037353077e-01 3.9965042494578573e-01 8.4001344709756087e-01 + 6 -1.0200835568981525e+02 9.8851903276497609e+01 2.2431072258563226e+01 + 7 5.8603879833891792e+00 -2.0934488863775119e+01 -9.1739711020933825e+01 + 8 6.0588124647054942e+00 3.8680189169215584e-01 5.4478682186983576e+01 + 9 1.2477759595545781e+01 4.7458417509794693e+00 4.7903544783340884e+01 + 10 7.7897050228512299e+01 -9.2618565907995446e+01 -3.3771026542016330e+01 + 11 -1.2629054611570685e+00 7.5028580843540960e-01 -1.3737807401582940e+00 + 12 8.0971113295008710e+00 2.9619739555102487e+00 -1.5156612407719772e+00 + 13 1.8419778641790938e-01 -2.0876409352990058e-01 -6.8918587781582497e-02 + 14 -1.6166592074637764e+00 4.9899997991549006e-01 -6.1017936467869205e-01 + 15 1.4134672864564285e-01 3.8682976827810273e-01 -7.8264810328605128e-01 + 16 3.3742288366815032e+01 -2.8839898654159462e+01 -7.6161801510332623e+01 + 17 -3.4040510122767664e+01 2.8871469436517536e+01 7.6530600798863290e+01 + 18 6.5408944378899125e-01 6.4997668701115323e+00 -9.0846882436637184e+00 + 19 2.0267694810591834e+00 -1.5719325080621274e+00 5.6577247326467335e+00 + 20 -3.3715760959410086e+00 -3.1317623048619483e+00 3.6465746194545696e+00 + 21 -8.7234762888499251e+00 -1.1111049866840020e+01 2.6611632047652662e+01 + 22 -1.6222512975167248e+01 -3.2059138553395936e+00 -2.1059186457983976e+01 + 23 2.4430942281728669e+01 1.3064470763019658e+01 -4.9657856238936882e+00 + 24 7.2136498689090596e+00 -2.7417616225778659e+01 1.9584994653769748e+01 + 25 -2.5309520522992685e+01 1.4170230804280064e+00 -2.0530781135740853e+01 + 26 1.7108327644087961e+01 2.5152426930937015e+01 2.0021671580140268e+00 + 27 4.5128227256949884e+00 -2.5732727186368709e+01 9.1700664328635781e+00 + 28 -2.2899233533808879e+01 7.5797252783122557e+00 -1.4962456949477756e+01 + 29 1.9459740013730769e+01 1.8390473706846340e+01 6.1473000534842477e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml new file mode 100644 index 0000000000..00bc310163 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml @@ -0,0 +1,109 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:20 202 +epsilon: 7.5e-13 +prerequisites: ! | + atom full + pair nm/cut/coul/long + kspace ewald +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: nm/cut/coul/long 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 12.0 6.0 + 1 2 0.01 1.75 9.0 6.0 + 1 3 0.02 2.85 12.0 6.0 8.0 + 1 4 0.0173205 2.8 12.0 6.0 + 1 5 0.0173205 2.8 9.0 6.0 7.0 + 2 2 0.005 1 10.0 8.0 + 2 3 0.01 2.1 12.0 6.0 + 2 4 0.005 0.5 12.0 6.0 + 2 5 0.00866025 2.05 12.0 6.0 + 3 3 0.02 3.2 12.0 6.0 + 3 4 0.0173205 3.15 12.0 6.0 + 3 5 0.0173205 3.15 12.0 6.0 + 4 4 0.015 3.1 12.0 6.0 + 4 5 0.015 3.1 12.0 6.0 + 5 5 0.015 3.1 12.0 6.0 +extract: ! | + e0 2 + r0 2 + nn 2 + mm 2 + cut_coul 0 +natoms: 29 +init_vdwl: 184.286785891603 +init_coul: 225.821815126925 +init_stress: ! |2- + 5.1535561642229106e+02 5.0058662653359033e+02 1.1159625282020661e+03 -1.8397466102442883e+02 -2.0220636765660638e+00 1.7544854550792292e+02 +init_forces: ! |2 + 1 -3.0654526282473653e+00 6.6615864099533127e+01 8.2943973715838268e+01 + 2 3.9068866013811309e+01 2.9455617832505151e+01 -4.7591021495719247e+01 + 3 -3.5280048507313708e+01 -9.6589706921967377e+01 -3.5074530442718626e+01 + 4 -6.6290078829733745e-01 1.7069498108397532e-01 -6.5698974844320646e-01 + 5 -7.3666031116459629e-01 3.1866503947918778e-01 8.0597153193899140e-01 + 6 -2.0569141405030027e+02 2.3627567491105717e+02 2.8443813098936624e+02 + 7 1.4533357696957466e+01 -8.2901362570668283e+01 -4.2411675286042595e+02 + 8 3.4572734326141102e+01 -2.2709011166557751e+01 1.0190201388959704e+02 + 9 2.1302134918689685e+01 1.5382116555420744e+01 8.8486496066808485e+01 + 10 1.3163065394972341e+02 -1.5255187760681488e+02 -4.7566872183542166e+01 + 11 -1.0673114564038046e+00 6.0655281622864732e-01 -1.2545988594461333e+00 + 12 7.7809585200300058e+00 3.1160398793201316e+00 -1.4701791888504216e+00 + 13 5.3014557250212346e-01 -2.5075115207640880e-01 -1.8692015200156273e-01 + 14 -1.3123789187002088e+00 4.0626415990577358e-01 -7.3662740015731798e-01 + 15 3.2883564820812672e-01 4.2874288932750715e-01 -7.8340375997477496e-01 + 16 1.1459556574512777e+02 -8.2820743414973677e+01 -2.9444590351113385e+02 + 17 -1.1537978255115650e+02 8.4825361701504292e+01 2.9365401995966459e+02 + 18 3.5910667886316144e-01 4.7762805533526835e+00 -7.8633657965049659e+00 + 19 1.9899962970618248e+00 -7.2139551998620521e-01 5.5216058955830674e+00 + 20 -2.9130824841870520e+00 -3.9872076040781708e+00 4.1253374345150986e+00 + 21 -1.5875835643064573e+01 -1.5889863208570942e+01 4.7172258432278930e+01 + 22 -2.5015657684773860e+01 -7.0704088600117272e+00 -3.6174324111002065e+01 + 23 4.0477622003880207e+01 2.3373134480751212e+01 -1.0495870801503438e+01 + 24 7.4996662349142147e+00 -4.3426856761904077e+01 2.2815324534810056e+01 + 25 -3.3807147976811798e+01 2.9988027310973613e+00 -2.7577372367283733e+01 + 26 2.5746888892709649e+01 4.0174454060022633e+01 4.1505216253578832e+00 + 27 1.0861995979992932e+01 -4.6328822142297405e+01 1.8883010243779164e+01 + 28 -4.0470174882584459e+01 1.5020795051869365e+01 -2.6766823901697389e+01 + 29 2.9999319404392626e+01 3.1302945187447804e+01 7.8628922608669090e+00 +run_vdwl: 88.7890427418616 +run_coul: 227.618554400417 +run_stress: ! |2- + 3.0635598308393634e+02 2.9999995329835991e+02 3.7651679958332102e+02 -1.0183873776657552e+02 2.8406303805291618e+01 6.8731216510498299e+01 +run_forces: ! |2 + 1 5.1280232738595588e+00 4.7497083333751377e+01 4.7207507633508961e+01 + 2 1.9339058688571782e+01 1.3183894955355052e+01 -2.4214413817124775e+01 + 3 -2.7636357984251024e+01 -5.7337574124714479e+01 -2.0403805085496774e+01 + 4 -7.2317785854410477e-01 2.3012123701053938e-01 -6.6823608613143703e-01 + 5 -7.5185963468190198e-01 3.7240533102585693e-01 8.4489581899975552e-01 + 6 -1.0262924881477738e+02 9.8816237387658376e+01 2.2855193724464026e+01 + 7 6.1333589842761382e+00 -2.0873161524587445e+01 -9.1814842253625784e+01 + 8 6.2570948076915096e+00 5.9968199248334608e-01 5.4229326873841451e+01 + 9 1.2262349493515732e+01 4.7122380894283964e+00 4.7760547137590017e+01 + 10 7.7930468518609217e+01 -9.2569654855083058e+01 -3.3800107011685476e+01 + 11 -1.1664506658804463e+00 6.4847483437734510e-01 -1.3877843843303697e+00 + 12 7.6322944950278178e+00 3.2220877270364383e+00 -1.3912715610612059e+00 + 13 4.9946998979692925e-01 -2.0404029362764034e-01 -2.3038049522475929e-01 + 14 -1.4338048782589126e+00 4.1530831676547275e-01 -6.7535160187062604e-01 + 15 2.7208381309904195e-01 3.6587486744073483e-01 -8.1685924248146502e-01 + 16 3.4214015839121672e+01 -2.8191470216648039e+01 -7.6737915466954263e+01 + 17 -3.4009785374980900e+01 2.8847636510026227e+01 7.7410681470074508e+01 + 18 -2.5869095557408950e-01 4.4686551047675911e+00 -7.2828189151954286e+00 + 19 2.4019142416935022e+00 -5.5367962380624247e-01 5.6339568740020347e+00 + 20 -2.8152373515552673e+00 -3.8648878320546749e+00 3.5989260194555599e+00 + 21 -9.4559928456115223e+00 -8.0099001470229094e+00 2.7906114629104394e+01 + 22 -1.5683872196782563e+01 -4.8962608979739901e+00 -2.1602316089641171e+01 + 23 2.4665467682660644e+01 1.3368880909004346e+01 -5.7175965801059361e+00 + 24 8.1932098112220579e+00 -2.7824981451273331e+01 1.6895024121350271e+01 + 25 -2.5722474282894748e+01 1.5860619601688897e+00 -2.1000349201418295e+01 + 26 1.6906584472297784e+01 2.5988679456562966e+01 3.4371702387023735e+00 + 27 5.0614248732351106e+00 -2.6848508064764058e+01 9.7078824781754722e+00 + 28 -2.3388993359146266e+01 7.9794289283979971e+00 -1.5074199889115411e+01 + 29 1.8779127218260577e+01 1.8871368090294894e+01 5.3310206621943710e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml new file mode 100644 index 0000000000..31d54fd004 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml @@ -0,0 +1,109 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:20 202 +epsilon: 5e-12 +prerequisites: ! | + atom full + pair nm/cut/coul/long + kspace ewald +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: nm/cut/coul/long 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 12.0 6.0 + 1 2 0.01 1.75 9.0 6.0 + 1 3 0.02 2.85 12.0 6.0 8.0 + 1 4 0.0173205 2.8 12.0 6.0 + 1 5 0.0173205 2.8 9.0 6.0 7.0 + 2 2 0.005 1 10.0 8.0 + 2 3 0.01 2.1 12.0 6.0 + 2 4 0.005 0.5 12.0 6.0 + 2 5 0.00866025 2.05 12.0 6.0 + 3 3 0.02 3.2 12.0 6.0 + 3 4 0.0173205 3.15 12.0 6.0 + 3 5 0.0173205 3.15 12.0 6.0 + 4 4 0.015 3.1 12.0 6.0 + 4 5 0.015 3.1 12.0 6.0 + 5 5 0.015 3.1 12.0 6.0 +extract: ! | + e0 2 + r0 2 + nn 2 + mm 2 + cut_coul 0 +natoms: 29 +init_vdwl: 184.286785891603 +init_coul: 225.821851347828 +init_stress: ! |2- + 5.1535563668501300e+02 5.0058663228965906e+02 1.1159625416266908e+03 -1.8397465772983549e+02 -2.0220541814186075e+00 1.7544854959858193e+02 +init_forces: ! |2 + 1 -3.0654541322175968e+00 6.6615863677171617e+01 8.2943971924222254e+01 + 2 3.9068865513677615e+01 2.9455617099928201e+01 -4.7591020157569005e+01 + 3 -3.5280048398649157e+01 -9.6589707037291518e+01 -3.5074530567243464e+01 + 4 -6.6290079171346505e-01 1.7069544377339213e-01 -6.5698955820925042e-01 + 5 -7.3666014335594099e-01 3.1866598696678072e-01 8.0597176706748563e-01 + 6 -2.0569141450616158e+02 2.3627567585415383e+02 2.8443812919367736e+02 + 7 1.4533356899344014e+01 -8.2901362616912394e+01 -4.2411675492205256e+02 + 8 3.4572733596567637e+01 -2.2709011431274082e+01 1.0190201593114163e+02 + 9 2.1302136717273982e+01 1.5382115964517633e+01 8.8486497965632879e+01 + 10 1.3163065406656153e+02 -1.5255187717021275e+02 -4.7566872791707098e+01 + 11 -1.0673115707973471e+00 6.0655351752474329e-01 -1.2545987554013556e+00 + 12 7.7809586887870594e+00 3.1160399372388605e+00 -1.4701800924466619e+00 + 13 5.3014565234400191e-01 -2.5075128500262650e-01 -1.8692002168697544e-01 + 14 -1.3123790631110117e+00 4.0626403937555045e-01 -7.3662725812128549e-01 + 15 3.2883559728278194e-01 4.2874259749687393e-01 -7.8340316469885862e-01 + 16 1.1459556694004317e+02 -8.2820744612264363e+01 -2.9444590318663785e+02 + 17 -1.1537978278388316e+02 8.4825361961770099e+01 2.9365401989722858e+02 + 18 3.5910722977056597e-01 4.7762805084795117e+00 -7.8633666628226111e+00 + 19 1.9899942949153411e+00 -7.2139693846497077e-01 5.5216057638120377e+00 + 20 -2.9130806625761494e+00 -3.9872064081602967e+00 4.1253385233400710e+00 + 21 -1.5875836014985955e+01 -1.5889862643744696e+01 4.7172259002528357e+01 + 22 -2.5015660385936844e+01 -7.0704105161901349e+00 -3.6174325746867012e+01 + 23 4.0477625196492205e+01 2.3373135655738206e+01 -1.0495869916757165e+01 + 24 7.4996665312988062e+00 -4.3426856369883282e+01 2.2815324088130364e+01 + 25 -3.3807149952465473e+01 2.9988014337987989e+00 -2.7577373212676150e+01 + 26 2.5746891183225689e+01 4.0174455514363842e+01 4.1505232593253609e+00 + 27 1.0861995864629581e+01 -4.6328821976580151e+01 1.8883010049856995e+01 + 28 -4.0470177594126923e+01 1.5020794116966732e+01 -2.6766825117758021e+01 + 29 2.9999322027766638e+01 3.1302945696716428e+01 7.8628937666919105e+00 +run_vdwl: 88.7890422789723 +run_coul: 227.618586939201 +run_stress: ! |2- + 3.0635600098872106e+02 2.9999995289189127e+02 3.7651680833706763e+02 -1.0183873211601917e+02 2.8406309590055290e+01 6.8731222756055018e+01 +run_forces: ! |2 + 1 5.1280215043131987e+00 4.7497083318141257e+01 4.7207506076282677e+01 + 2 1.9339058453227608e+01 1.3183894289572546e+01 -2.4214412700412733e+01 + 3 -2.7636357943608498e+01 -5.7337574523637755e+01 -2.0403805282314181e+01 + 4 -7.2317789779541941e-01 2.3012174062259275e-01 -6.6823592461312853e-01 + 5 -7.5185946215991617e-01 3.7240620371666983e-01 8.4489606238073323e-01 + 6 -1.0262924878381020e+02 9.8816237249108255e+01 2.2855192964190866e+01 + 7 6.1333586737843051e+00 -2.0873160449701448e+01 -9.1814844136140763e+01 + 8 6.2570940260324752e+00 5.9968126670698441e-01 5.4229329539586693e+01 + 9 1.2262351504698112e+01 4.7122358361183512e+00 4.7760548283524834e+01 + 10 7.7930468463002626e+01 -9.2569654139327270e+01 -3.3800107666501951e+01 + 11 -1.1664508451530349e+00 6.4847545619732350e-01 -1.3877843715123990e+00 + 12 7.6322954402554641e+00 3.2220875190003779e+00 -1.3912725743532917e+00 + 13 4.9947012164950816e-01 -2.0404050057584325e-01 -2.3038024525948572e-01 + 14 -1.4338049088950942e+00 4.1530810571010296e-01 -6.7535138868887457e-01 + 15 2.7208370482131622e-01 3.6587465686794030e-01 -8.1685862767273021e-01 + 16 3.4214016589614211e+01 -2.8191470627142657e+01 -7.6737915428339093e+01 + 17 -3.4009785880008764e+01 2.8847638686563727e+01 7.7410680077600475e+01 + 18 -2.5869082563799595e-01 4.4686548401107347e+00 -7.2828196393286673e+00 + 19 2.4019122527189483e+00 -5.5368134730505247e-01 5.6339568269314775e+00 + 20 -2.8152355285376500e+00 -3.8648865796955136e+00 3.5989268468207034e+00 + 21 -9.4559930331241464e+00 -8.0098991004632829e+00 2.7906114436487847e+01 + 22 -1.5683873987266850e+01 -4.8962622933594009e+00 -2.1602316781003321e+01 + 23 2.4665469650798119e+01 1.3368881448015728e+01 -5.7175956219170798e+00 + 24 8.1932100263784342e+00 -2.7824980073290487e+01 1.6895023389689289e+01 + 25 -2.5722475501144746e+01 1.5860605449071223e+00 -2.1000349420565563e+01 + 26 1.6906586232236457e+01 2.5988680146207475e+01 3.4371717443579688e+00 + 27 5.0614242834928946e+00 -2.6848507245527379e+01 9.7078819846058231e+00 + 28 -2.3388994927528717e+01 7.9794278762031974e+00 -1.5074200518113049e+01 + 29 1.8779128597647372e+01 1.8871367696255678e+01 5.3310220942768991e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-table.yaml b/unittest/force-styles/tests/mol-pair-table.yaml index 0627e544a6..7418352c07 100644 --- a/unittest/force-styles/tests/mol-pair-table.yaml +++ b/unittest/force-styles/tests/mol-pair-table.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2020 -date_generated: Tue Jun 2 17:07:52 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:20 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -32,67 +32,67 @@ init_coul: 0 init_stress: ! |2- 2.2090340377185967e+03 2.2244453255747117e+03 4.7288126624664974e+03 -7.6403326905269398e+02 2.8082113929050504e+01 6.7633740837364439e+02 init_forces: ! |2 - 21 -7.4152834115258486e+01 -8.4097799952580075e+01 2.3159619440133380e+02 - 22 -1.1068613517882235e+02 -2.6823333923316500e+01 -1.7365467444566553e+02 - 23 1.8482904133388223e+02 1.1093264541659750e+02 -5.7930741636712071e+01 - 19 3.1933948922635905e-04 -2.3852967242197055e-04 1.7434557181616340e-03 - 18 -1.8861300062111192e-02 -3.3400052294502179e-02 3.0998859026254152e-02 - 20 -9.9899500683441750e-04 -1.0223083257768326e-03 3.6965867058990032e-04 - 28 -1.8537423924296499e+02 7.9666126830459447e+01 -1.2542634211727822e+02 + 1 -2.3000580006052314e+01 2.7192815329191200e+02 3.3414196848607327e+02 + 2 1.5875070222736517e+02 1.3063288077538610e+02 -1.8684429323195315e+02 + 3 -1.3601366655597215e+02 -3.8933969547126463e+02 -1.4673165295081574e+02 4 -7.9160281367275722e+00 2.1475153087741110e+00 -5.6273386055724828e+00 + 5 -2.5605507618514016e+00 -4.1184521759347588e+00 1.2369824594500452e+01 + 6 -8.3976623131970030e+02 9.7421656440040920e+02 1.1689035557011593e+03 + 7 5.9087836043818115e+01 -3.4067040950997404e+02 -1.7408617984623156e+03 + 8 1.4404606696350953e+02 -1.1101530899074169e+02 3.9802209126866262e+02 + 9 8.1112222258717168e+01 8.7379022925008144e+01 3.5897466875849778e+02 10 5.3659703631942352e+02 -6.1638821121220133e+02 -1.8524754345847680e+02 11 -2.3998246191028687e+00 -6.0237447250432350e+00 -9.8493429965792298e+00 12 1.7521141359856628e+01 1.0629841850210417e+01 -7.9312291032117042e+00 + 13 8.2458457495438626e+00 -3.2680411194697614e+00 -1.5173080370124606e-01 14 -3.4254573458881881e+00 6.9454087271157916e-01 -8.8549490264531219e+00 - 3 -1.3601366655597215e+02 -3.8933969547126463e+02 -1.4673165295081574e+02 - 6 -8.3976623131970030e+02 9.7421656440040920e+02 1.1689035557011593e+03 - 7 5.9087836043818115e+01 -3.4067040950997404e+02 -1.7408617984623156e+03 15 -2.0812424842265748e-01 8.6236045287663003e+00 3.0626696691420956e+00 - 8 1.4404606696350953e+02 -1.1101530899074169e+02 3.9802209126866262e+02 - 9 8.1112222258717168e+01 8.7379022925008144e+01 3.5897466875849778e+02 16 4.6872469487658930e+02 -3.3472142759962014e+02 -1.2036108146826032e+03 17 -4.5876131348491481e+02 3.1932075524331395e+02 1.2202196485462191e+03 - 5 -2.5605507618514016e+00 -4.1184521759347588e+00 1.2369824594500452e+01 - 13 8.2458457495438626e+00 -3.2680411194697614e+00 -1.5173080370124606e-01 - 2 1.5875070222736517e+02 1.3063288077538610e+02 -1.8684429323195315e+02 - 1 -2.3000580006052314e+01 2.7192815329191200e+02 3.3414196848607327e+02 - 27 5.3953257632741014e+01 -2.3246330657484364e+02 9.3521822143445291e+01 - 29 1.3142887167232908e+02 1.5280375224826219e+02 3.1900088976429561e+01 + 18 -1.8861300062111192e-02 -3.3400052294502179e-02 3.0998859026254152e-02 + 19 3.1933948922635905e-04 -2.3852967242197055e-04 1.7434557181616340e-03 + 20 -9.9899500683441750e-04 -1.0223083257768326e-03 3.6965867058990032e-04 + 21 -7.4152834115258486e+01 -8.4097799952580075e+01 2.3159619440133380e+02 + 22 -1.1068613517882235e+02 -2.6823333923316500e+01 -1.7365467444566553e+02 + 23 1.8482904133388223e+02 1.1093264541659750e+02 -5.7930741636712071e+01 24 3.6069363323679390e+01 -2.1770366344996296e+02 1.1410578468006614e+02 25 -1.5123846858732526e+02 2.4345575024648110e+01 -1.2714600914378309e+02 26 1.1515691479712817e+02 1.9334707687878640e+02 1.3017031466176082e+01 + 27 5.3953257632741014e+01 -2.3246330657484364e+02 9.3521822143445291e+01 + 28 -1.8537423924296499e+02 7.9666126830459447e+01 -1.2542634211727822e+02 + 29 1.3142887167232908e+02 1.5280375224826219e+02 3.1900088976429561e+01 run_vdwl: 146.327829985032 run_coul: 0 run_stress: ! |2- 6.2914745307898283e+02 6.7439990734333583e+02 4.8382994180885322e+02 -3.2311602844067630e+02 -2.9168790037089135e+01 1.2280146536160866e+02 run_forces: ! |2 - 21 -9.8223704263420135e+00 -1.1937831142654984e+01 3.8747486275879332e+01 - 22 -1.8260879394786041e+01 -4.4231132834754163e+00 -2.9364817699370402e+01 - 23 2.8071936064676528e+01 1.6373759184425133e+01 -9.3702350107338450e+00 - 19 2.5604832046069535e-04 -2.4189898030892005e-04 1.6743691237745819e-03 - 18 -1.8054106711718410e-02 -3.1568964918282955e-02 2.9599553823736552e-02 - 20 -8.8390456832979493e-04 -9.1401459749508313e-04 3.6013486968785625e-04 - 28 -2.5002749675394742e+01 1.1546639020795190e+01 -1.6860888288423549e+01 + 1 1.3092386727121557e+01 8.0975258006863527e+01 6.0162717183582615e+01 + 2 1.8402173670762625e+01 1.3899059683375182e+01 -2.2581973215530972e+01 + 3 -2.5170415829369691e+02 1.0807957243252388e+02 8.7902068634117185e+01 4 -8.7521679338772564e+00 3.2350894298919783e+00 -6.3183019964749780e+00 + 5 -1.7372909950509312e+00 -2.5663073053399832e+00 1.0327280945285382e+01 + 6 1.2021318256369948e+02 -1.0159989935597440e+02 -1.4455046866801038e+02 + 7 3.7064970613492512e+00 -1.0481522858827926e+01 -4.1617502928655071e+01 + 8 -1.9012552812922401e+01 1.9341369900133493e+01 5.6061660162509632e+01 + 9 1.1002966844626583e+01 1.2955046425976752e+01 4.8964009756379951e+01 10 6.3968310015089294e+01 -7.5154164336910185e+01 -7.5921779563234097e+01 11 -6.3974181801433527e+00 -8.2015044886741890e+00 -1.6623131445951760e+01 12 1.4375970778558539e+01 1.2183815698169100e+01 -8.2849268567516905e+00 + 13 7.4327969687776196e+00 -2.8316539598264616e+00 -1.0441307986265116e-01 14 -2.8220099744921270e+00 4.4312152330104282e-01 -7.1784838499077441e+00 - 3 -2.5170415829369691e+02 1.0807957243252388e+02 8.7902068634117185e+01 - 6 1.2021318256369948e+02 -1.0159989935597440e+02 -1.4455046866801038e+02 - 7 3.7064970613492512e+00 -1.0481522858827926e+01 -4.1617502928655071e+01 15 -4.0482676064288375e-01 8.2478176580999758e+00 3.1232194954592902e+00 - 8 -1.9012552812922401e+01 1.9341369900133493e+01 5.6061660162509632e+01 - 9 1.1002966844626583e+01 1.2955046425976752e+01 4.8964009756379951e+01 16 5.3215666467083004e+01 -6.8452018298715132e+01 1.6067414590921679e+01 17 -1.4543993736556850e+01 9.9518135650728148e+00 4.0557829246754260e+01 - 5 -1.7372909950509312e+00 -2.5663073053399832e+00 1.0327280945285382e+01 - 13 7.4327969687776196e+00 -2.8316539598264616e+00 -1.0441307986265116e-01 - 2 1.8402173670762625e+01 1.3899059683375182e+01 -2.2581973215530972e+01 - 1 1.3092386727121557e+01 8.0975258006863527e+01 6.0162717183582615e+01 - 27 3.0641658609965634e+00 -3.8727506359895912e+01 1.1409481341404170e+01 - 29 2.1946401102557179e+01 2.7187485766660277e+01 5.4471747925943950e+00 + 18 -1.8054106711718410e-02 -3.1568964918282955e-02 2.9599553823736552e-02 + 19 2.5604832046069535e-04 -2.4189898030892005e-04 1.6743691237745819e-03 + 20 -8.8390456832979493e-04 -9.1401459749508313e-04 3.6013486968785625e-04 + 21 -9.8223704263420135e+00 -1.1937831142654984e+01 3.8747486275879332e+01 + 22 -1.8260879394786041e+01 -4.4231132834754163e+00 -2.9364817699370402e+01 + 23 2.8071936064676528e+01 1.6373759184425133e+01 -9.3702350107338450e+00 24 1.2590957134158188e+01 -3.6189602254037929e+01 2.3845923499083668e+01 25 -3.0061118850595161e+01 5.3993721695176697e+00 -2.5809444960387523e+01 26 1.7456807738003775e+01 3.0778628058022715e+01 1.9384675815059120e+00 + 27 3.0641658609965634e+00 -3.8727506359895912e+01 1.1409481341404170e+01 + 28 -2.5002749675394742e+01 1.1546639020795190e+01 -1.6860888288423549e+01 + 29 2.1946401102557179e+01 2.7187485766660277e+01 5.4471747925943950e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml index 4ea6ba8f2b..9d96a981c2 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 08:37:18 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:20 202 epsilon: 1e-13 prerequisites: ! | atom full @@ -31,67 +31,67 @@ init_coul: 220.904555359383 init_stress: ! |- -3.1383522071804158e+01 -4.1960152113677644e+01 -3.8477634382983439e+01 1.2128496669147679e-01 -1.1198183080297536e+01 6.5268065842458656e+00 init_forces: ! |2 + 1 2.6118798121573339e+00 -5.1644240368157168e-01 1.8001437196967410e-01 + 2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00 + 3 1.3516729385656326e-02 -8.3981675119811638e-02 1.3800938031093543e-02 + 4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01 + 5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02 + 6 1.4667908736646822e+00 -3.8991837337279565e+00 -2.5411858592494596e+00 + 7 -6.7512752271559159e-02 8.9321193431929236e-01 3.8067644595952399e+00 8 -1.4944738413316052e+00 4.5568557152238283e+00 2.3556173395822269e+00 + 9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00 10 -2.6110782215753048e-01 3.6476179750311333e-01 -2.2728997157574121e-01 11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01 12 2.8818522397941928e+00 -5.4162419106234894e-01 1.4389000151728266e+00 13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01 14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01 + 15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00 + 16 -9.0625899241785468e-01 -4.0978261630457780e-01 2.0869169313568565e+00 + 17 -2.2809774497744830e+00 6.2063926325737908e+00 -6.6646229271776178e+00 + 18 3.7211451024737952e-01 4.7949556440316261e+00 -7.9026298092983307e+00 + 19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00 + 20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00 21 1.5279890933802478e+00 3.2050983299936133e+00 -6.7676269505726276e+00 22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00 23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00 - 2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00 - 3 1.3516729385656326e-02 -8.3981675119811638e-02 1.3800938031093543e-02 - 4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01 - 6 1.4667908736646822e+00 -3.8991837337279565e+00 -2.5411858592494596e+00 - 7 -6.7512752271559159e-02 8.9321193431929236e-01 3.8067644595952399e+00 - 19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00 - 15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00 - 18 3.7211451024737952e-01 4.7949556440316261e+00 -7.9026298092983307e+00 - 20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00 - 9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00 + 24 -1.0816004906486070e+00 6.8108467987003323e+00 -3.6672013590293373e+00 + 25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00 + 26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01 27 -1.5366446134631597e+00 7.3612903591829397e+00 -2.7208483294328234e+00 28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00 29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00 - 16 -9.0625899241785468e-01 -4.0978261630457780e-01 2.0869169313568565e+00 - 17 -2.2809774497744830e+00 6.2063926325737908e+00 -6.6646229271776178e+00 - 1 2.6118798121573339e+00 -5.1644240368157168e-01 1.8001437196967410e-01 - 5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02 - 25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00 - 24 -1.0816004906486070e+00 6.8108467987003323e+00 -3.6672013590293373e+00 - 26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01 run_vdwl: 0 run_coul: 220.048510859325 run_stress: ! |- -3.2535424832930019e+01 -4.2286524075903131e+01 -3.8162313208279478e+01 -4.1743354710271896e-01 -1.2139232458029813e+01 5.8729467776122277e+00 run_forces: ! |2 + 1 2.6131680688578154e+00 -4.8342036562208102e-01 1.7840269686868443e-01 + 2 -2.6939190738423663e-01 -2.8744087695580736e+00 -1.1967949910131610e+00 + 3 1.2241135645135771e-02 -8.6362308224595855e-02 1.1995426233952385e-02 + 4 -7.0078081577080231e-02 1.4086570549491383e-02 -2.4078706748322398e-01 + 5 -5.3142632409359181e-01 6.5625319261530102e-01 -7.2314716767237025e-02 + 6 1.4298787244106805e+00 -3.8679855040858215e+00 -2.4359356032175739e+00 + 7 -2.8086280811704004e-02 8.7464586204498906e-01 3.6888214179346623e+00 8 -1.4124231673653769e+00 4.5103522011087218e+00 2.3342920102440403e+00 + 9 1.5527910417285362e+00 -5.9309328825446554e+00 1.4750790176848587e+00 10 -2.6235523448699766e-01 3.5757233063187277e-01 -2.3417827221851351e-01 11 -9.3594524483215680e-01 1.0583932974703241e+00 -5.4054985783631648e-01 12 2.8734736478986935e+00 -5.2369178235061564e-01 1.4455704041055824e+00 13 -8.4886264911342699e-02 2.7649029763421085e-02 -1.8007451630217339e-01 14 -1.0584924718013251e+00 3.7660596014862868e-01 -9.7984064821398389e-02 + 15 3.6566431724606685e-01 -2.1408413234424195e-01 -1.0347874829171970e+00 + 16 -9.0367323048165127e-01 -4.2277164147395230e-01 2.1071808187769565e+00 + 17 -2.3201090242227158e+00 6.3375931983791283e+00 -6.7748042498550483e+00 + 18 -1.0367666932119959e-01 4.2968689902744623e+00 -7.6416292443809883e+00 + 19 2.4130269465315481e+00 -3.6969316688457571e-01 5.7255888895370948e+00 + 20 -2.8499218759756748e+00 -3.8615438627050023e+00 3.6703556042733458e+00 21 1.6073193457487478e+00 3.0641132400813054e+00 -6.7626431241090277e+00 22 4.7465924706127307e+00 1.2150404360141627e+00 5.8893302084534209e+00 23 -6.6490042695559275e+00 -3.9871914593958206e+00 1.2434831896174121e+00 - 2 -2.6939190738423663e-01 -2.8744087695580736e+00 -1.1967949910131610e+00 - 3 1.2241135645135771e-02 -8.6362308224595855e-02 1.1995426233952385e-02 - 4 -7.0078081577080231e-02 1.4086570549491383e-02 -2.4078706748322398e-01 - 6 1.4298787244106805e+00 -3.8679855040858215e+00 -2.4359356032175739e+00 - 7 -2.8086280811704004e-02 8.7464586204498906e-01 3.6888214179346623e+00 - 19 2.4130269465315481e+00 -3.6969316688457571e-01 5.7255888895370948e+00 - 15 3.6566431724606685e-01 -2.1408413234424195e-01 -1.0347874829171970e+00 - 18 -1.0367666932119959e-01 4.2968689902744623e+00 -7.6416292443809883e+00 - 20 -2.8499218759756748e+00 -3.8615438627050023e+00 3.6703556042733458e+00 - 9 1.5527910417285362e+00 -5.9309328825446554e+00 1.4750790176848587e+00 + 24 -1.2659428719544588e+00 6.9952347078745021e+00 -3.8287643151949902e+00 + 25 5.4119777555846147e+00 -3.6930902052235925e-01 4.3221517005393322e+00 + 26 -4.6115306062268111e+00 -6.7996016068395502e+00 -1.0144993079163778e+00 27 -1.6939299606678804e+00 7.5603905691193454e+00 -2.6741555445541247e+00 28 6.6722824605425552e+00 -2.2264192462822541e+00 4.2717918034742217e+00 29 -4.6475424291369931e+00 -5.3273838372420599e+00 -1.6341408291562105e+00 - 16 -9.0367323048165127e-01 -4.2277164147395230e-01 2.1071808187769565e+00 - 17 -2.3201090242227158e+00 6.3375931983791283e+00 -6.7748042498550483e+00 - 1 2.6131680688578154e+00 -4.8342036562208102e-01 1.7840269686868443e-01 - 5 -5.3142632409359181e-01 6.5625319261530102e-01 -7.2314716767237025e-02 - 25 5.4119777555846147e+00 -3.6930902052235925e-01 4.3221517005393322e+00 - 24 -1.2659428719544588e+00 6.9952347078745021e+00 -3.8287643151949902e+00 - 26 -4.6115306062268111e+00 -6.7996016068395502e+00 -1.0144993079163778e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml index ef7e77cd18..6dd612151f 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 08:37:58 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:20 202 epsilon: 1e-13 prerequisites: ! | atom full @@ -31,67 +31,67 @@ init_coul: 220.904588455609 init_stress: ! |- -3.1383502859909637e+01 -4.1960147680811339e+01 -3.8477621894425063e+01 1.2128693576568650e-01 -1.1198174484192357e+01 6.5268101804125758e+00 init_forces: ! |2 + 1 2.6118783627068871e+00 -5.1644283795893764e-01 1.8001269168409229e-01 + 2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00 + 3 1.3516844150295323e-02 -8.3981785038778553e-02 1.3800818845692831e-02 + 4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01 + 5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02 + 6 1.4667903191215950e+00 -3.8991829622876093e+00 -2.5411875245190760e+00 + 7 -6.7513514974672978e-02 8.9321191577998205e-01 3.8067623271034696e+00 8 -1.4944745220644795e+00 4.5568554935656760e+00 2.3556193252835120e+00 + 9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00 10 -2.6110770648963572e-01 3.6476218699487634e-01 -2.2729058550858475e-01 11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01 12 2.8818523254148416e+00 -5.4162403515017832e-01 1.4388991913191826e+00 13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01 14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01 + 15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00 + 16 -9.0625805460302078e-01 -4.0978370328345709e-01 2.0869175997671325e+00 + 17 -2.2809776493900387e+00 6.2063930073255085e+00 -6.6646230430238358e+00 + 18 3.7211511069553910e-01 4.7949556293408628e+00 -7.9026308008731894e+00 + 19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00 + 20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00 21 1.5279888786792322e+00 3.2050984015883812e+00 -6.7676266860945882e+00 22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00 23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00 - 2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00 - 3 1.3516844150295323e-02 -8.3981785038778553e-02 1.3800818845692831e-02 - 4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01 - 6 1.4667903191215950e+00 -3.8991829622876093e+00 -2.5411875245190760e+00 - 7 -6.7513514974672978e-02 8.9321191577998205e-01 3.8067623271034696e+00 - 19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00 - 15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00 - 18 3.7211511069553910e-01 4.7949556293408628e+00 -7.9026308008731894e+00 - 20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00 - 9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00 + 24 -1.0816004631366958e+00 6.8108468983813912e+00 -3.6672016067889390e+00 + 25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00 + 26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01 27 -1.5366445967237492e+00 7.3612905716173955e+00 -2.7208485231056985e+00 28 6.4035005649493479e+00 -2.1779026033513014e+00 4.1727097093108574e+00 29 -4.5201927345996555e+00 -5.1735150000565087e+00 -1.4886414114327997e+00 - 16 -9.0625805460302078e-01 -4.0978370328345709e-01 2.0869175997671325e+00 - 17 -2.2809776493900387e+00 6.2063930073255085e+00 -6.6646230430238358e+00 - 1 2.6118783627068871e+00 -5.1644283795893764e-01 1.8001269168409229e-01 - 5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02 - 25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00 - 24 -1.0816004631366958e+00 6.8108468983813912e+00 -3.6672016067889390e+00 - 26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01 run_vdwl: 0 run_coul: 220.048541377423 run_stress: ! 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| atom full pair zero @@ -11,73 +11,74 @@ input_file: in.fourmol pair_style: zero 8.0 pair_coeff: ! | * * +extract: ! 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lmp->input->one("reset_ids"); + lmp->input->one("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->map_tag_max, 2); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); @@ -802,7 +802,7 @@ TEST_F(AtomStyleTest, charge) ASSERT_EQ(lmp->atom->mass_setflag[2], 1); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("reset_ids"); + lmp->input->one("reset_atom_ids"); lmp->input->one("replicate 2 2 2"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->map_tag_max, 16); @@ -1129,7 +1129,7 @@ TEST_F(AtomStyleTest, sphere) EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); lmp->input->one("read_restart test_atom_styles.restart"); lmp->input->one("replicate 1 1 2"); - lmp->input->one("reset_ids"); + lmp->input->one("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere")); ASSERT_NE(lmp->atom->avec, nullptr); diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp new file mode 100644 index 0000000000..a81f734a32 --- /dev/null +++ b/unittest/formats/test_file_operations.cpp @@ -0,0 +1,184 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "info.h" +#include "input.h" +#include "lammps.h" +#include "utils.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include +#include +#include + +using namespace LAMMPS_NS; +using testing::StartsWith; +using testing::StrEq; +using utils::sfgets; +using utils::sfread; +using utils::split_words; + +#define TEST_FAILURE(...) \ + if (Info::has_exceptions()) { \ + ASSERT_ANY_THROW({__VA_ARGS__}); \ + } else { \ + ASSERT_DEATH({__VA_ARGS__}, ""); \ + } + +// whether to print verbose output (i.e. not capturing LAMMPS screen output). +bool verbose = false; + +class FileOperationsTest : public ::testing::Test { +protected: + LAMMPS *lmp; + + void SetUp() override + { + const char *args[] = {"FileOperationsTest", "-log", "none", "-echo", "screen", "-nocite"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_NE(lmp, nullptr); + FILE *fp = fopen("safe_file_read_test.txt", "wb"); + ASSERT_NE(fp, nullptr); + fputs("one line\n", fp); + fputs("two_lines\n", fp); + fputs("\n", fp); + fputs("no newline", fp); + fclose(fp); + } + + void TearDown() override + { + if (!verbose) ::testing::internal::CaptureStdout(); + delete lmp; + if (!verbose) ::testing::internal::GetCapturedStdout(); + remove("safe_file_read_test.txt"); + } +}; + +#define MAX_BUF_SIZE 128 +TEST_F(FileOperationsTest, safe_fgets) +{ + char buf[MAX_BUF_SIZE]; + + FILE *fp = fopen("safe_file_read_test.txt", "r"); + ASSERT_NE(fp, nullptr); + + memset(buf, 0, MAX_BUF_SIZE); + utils::sfgets(FLERR, buf, MAX_BUF_SIZE, fp, "safe_file_read_test.txt", lmp->error); + ASSERT_THAT(buf, StrEq("one line\n")); + + memset(buf, 0, MAX_BUF_SIZE); + utils::sfgets(FLERR, buf, MAX_BUF_SIZE, fp, "safe_file_read_test.txt", lmp->error); + ASSERT_THAT(buf, StrEq("two_lines\n")); + + memset(buf, 0, MAX_BUF_SIZE); + utils::sfgets(FLERR, buf, MAX_BUF_SIZE, fp, "safe_file_read_test.txt", lmp->error); + ASSERT_THAT(buf, StrEq("\n")); + + memset(buf, 0, MAX_BUF_SIZE); + utils::sfgets(FLERR, buf, 4, fp, "safe_file_read_test.txt", lmp->error); + ASSERT_THAT(buf, StrEq("no ")); + + memset(buf, 0, MAX_BUF_SIZE); + utils::sfgets(FLERR, buf, MAX_BUF_SIZE, fp, "safe_file_read_test.txt", lmp->error); + ASSERT_THAT(buf, StrEq("newline")); + + memset(buf, 0, MAX_BUF_SIZE); + ::testing::internal::CaptureStdout(); + TEST_FAILURE( + utils::sfgets(FLERR, buf, MAX_BUF_SIZE, fp, "safe_file_read_test.txt", lmp->error);); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, StartsWith("ERROR on proc 0: Unexpected end of file while " + "reading file 'safe_file_read_test.txt'")); + + fclose(fp); +} + +#define MAX_BUF_SIZE 128 +TEST_F(FileOperationsTest, safe_fread) +{ + char buf[MAX_BUF_SIZE]; + + FILE *fp = fopen("safe_file_read_test.txt", "r"); + ASSERT_NE(fp, nullptr); + + memset(buf, 0, MAX_BUF_SIZE); + utils::sfread(FLERR, buf, 1, 9, fp, "safe_file_read_test.txt", lmp->error); + ASSERT_THAT(buf, StrEq("one line\n")); + + memset(buf, 0, MAX_BUF_SIZE); + utils::sfread(FLERR, buf, 1, 10, fp, "safe_file_read_test.txt", nullptr); + ASSERT_THAT(buf, StrEq("two_lines\n")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(utils::sfread(FLERR, buf, 1, 100, fp, "safe_file_read_test.txt", lmp->error);); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, StartsWith("ERROR on proc 0: Unexpected end of file while " + "reading file 'safe_file_read_test.txt'")); + + // short read but no error triggered due to passing a NULL pointer + memset(buf, 0, MAX_BUF_SIZE); + clearerr(fp); + rewind(fp); + utils::sfread(FLERR, buf, 1, 100, fp, "safe_file_read_test.txt", nullptr); + ASSERT_THAT(buf, StrEq("one line\ntwo_lines\n\nno newline")); + fclose(fp); +} + +TEST_F(FileOperationsTest, logmesg) +{ + char buf[8]; + ::testing::internal::CaptureStdout(); + lmp->input->one("echo none"); + ::testing::internal::GetCapturedStdout(); + ::testing::internal::CaptureStdout(); + utils::logmesg(lmp, "one\n"); + lmp->input->one("log test_logmesg.log"); + utils::logmesg(lmp, "two\n"); + lmp->input->one("log none"); + std::string out = ::testing::internal::GetCapturedStdout(); + memset(buf, 0, 8); + FILE *fp = fopen("test_logmesg.log", "r"); + fread(buf, 1, 8, fp); + fclose(fp); + ASSERT_THAT(out, StrEq("one\ntwo\n")); + ASSERT_THAT(buf, StrEq("two\n")); + remove("test_logmesg.log"); +} + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp index b3795b22b2..8a6db0197c 100644 --- a/unittest/formats/test_potential_file_reader.cpp +++ b/unittest/formats/test_potential_file_reader.cpp @@ -24,6 +24,7 @@ #include "MANYBODY/pair_tersoff_zbl.h" #include "MANYBODY/pair_vashishta.h" #include "USER-MISC/pair_tersoff_table.h" +#include "info.h" #include "input.h" #include "lammps.h" #include "potential_file_reader.h" @@ -35,8 +36,16 @@ #include using namespace LAMMPS_NS; +using ::testing::MatchesRegex; using utils::split_words; +#define TEST_FAILURE(...) \ + if (Info::has_exceptions()) { \ + ASSERT_ANY_THROW({__VA_ARGS__}); \ + } else { \ + ASSERT_DEATH({__VA_ARGS__}, ""); \ + } + // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; @@ -76,7 +85,8 @@ protected: } }; -TEST_F(PotentialFileReaderTest, Sw) +// open for native units +TEST_F(PotentialFileReaderTest, Sw_native) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units metal"); @@ -87,6 +97,31 @@ TEST_F(PotentialFileReaderTest, Sw) ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE); } +// open with supported conversion enabled +TEST_F(PotentialFileReaderTest, Sw_conv) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("units real"); + PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::METAL2REAL); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + auto line = reader.next_line(PairSW::NPARAMS_PER_LINE); + ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE); +} + +// open without conversion enabled +TEST_F(PotentialFileReaderTest, Sw_noconv) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("units real"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::REAL2METAL);); + std::string mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR on proc.*potential.*requires metal units but real.*")); +} + TEST_F(PotentialFileReaderTest, Comb) { if (!verbose) ::testing::internal::CaptureStdout(); @@ -241,7 +276,7 @@ TEST_F(PotentialFileReaderTest, UnitConvert) delete reader; if (!verbose) ::testing::internal::CaptureStdout(); - flag = utils::get_supported_conversions(utils::ENERGY); + flag = utils::get_supported_conversions(utils::ENERGY); lmp->input->one("units real"); reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag); if (!verbose) ::testing::internal::GetCapturedStdout(); diff --git a/unittest/utils/CMakeLists.txt b/unittest/utils/CMakeLists.txt index d02d378ea6..67135deb11 100644 --- a/unittest/utils/CMakeLists.txt +++ b/unittest/utils/CMakeLists.txt @@ -5,6 +5,7 @@ add_test(Tokenizer test_tokenizer) add_executable(test_utils test_utils.cpp) target_link_libraries(test_utils PRIVATE lammps GTest::GMockMain GTest::GMock GTest::GTest) add_test(Utils test_utils) +set_tests_properties(Utils PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") add_executable(test_fmtlib test_fmtlib.cpp) target_link_libraries(test_fmtlib PRIVATE lammps GTest::GMockMain GTest::GMock GTest::GTest) diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index c4b4042bf9..2a634dd053 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -22,6 +22,7 @@ using namespace LAMMPS_NS; using ::testing::Eq; +using ::testing::EndsWith; TEST(Utils, trim_comment) { @@ -34,6 +35,11 @@ TEST(Utils, count_words) ASSERT_EQ(utils::count_words("some text # comment"), 4); } +TEST(Utils, count_words_string) +{ + ASSERT_EQ(utils::count_words(std::string("some text # comment")), 4); +} + TEST(Utils, count_words_non_default) { ASSERT_EQ(utils::count_words("some text # comment", " #"), 3); @@ -67,6 +73,12 @@ TEST(Utils, split_words_escaped) ASSERT_EQ(list.size(), 3); } +TEST(Utils, split_words_quote_in_quoted) +{ + std::vector list = utils::split_words("one 't\\'wo' \"th\\\"ree\""); + ASSERT_EQ(list.size(), 3); +} + TEST(Utils, valid_integer1) { ASSERT_TRUE(utils::is_integer("10")); @@ -272,9 +284,65 @@ TEST(Utils, strmatch_char_range) ASSERT_TRUE(utils::strmatch("rigid", "^[ip-s]+gid")); } +TEST(Utils, strmatch_notchar_range) +{ + ASSERT_TRUE(utils::strmatch("rigid", "^[^a-g]+gid")); +} + +TEST(Utils, strmatch_backslash) +{ + ASSERT_TRUE(utils::strmatch("\\rigid", "^\\W\\w+gid")); +} + TEST(Utils, strmatch_opt_range) { - ASSERT_TRUE(utils::strmatch("rigid", "^[0-9]*[p-s]igid")); + ASSERT_TRUE(utils::strmatch("rigid", "^[0-9]*[\\Wp-s]igid")); +} + +TEST(Utils, strmatch_opt_char) +{ + ASSERT_TRUE(utils::strmatch("rigid", "^r?igid")); + ASSERT_TRUE(utils::strmatch("igid", "^r?igid")); +} + +TEST(Utils, strmatch_dot) +{ + ASSERT_TRUE(utils::strmatch("rigid", ".igid")); + ASSERT_TRUE(utils::strmatch("Rigid", ".igid")); +} + +TEST(Utils, strmatch_digit_nondigit) +{ + ASSERT_TRUE(utils::strmatch(" 5 angles\n", "^\\s*\\d+\\s+\\D+\\s")); +} + +TEST(Utils, strmatch_integer_noninteger) +{ + ASSERT_TRUE(utils::strmatch(" -5 angles\n", "^\\s*\\i+\\s+\\I+\\s")); +} + +TEST(Utils, strmatch_float_nonfloat) +{ + ASSERT_TRUE(utils::strmatch(" 5.0 angls\n", "^\\s*\\f+\\s+\\F+\\s")); +} + +TEST(Utils, strmatch_whitespace_nonwhitespace) +{ + ASSERT_TRUE(utils::strmatch(" 5.0 angles\n", "^\\s*\\S+\\s+\\S+\\s")); +} + +TEST(Utils, guesspath) +{ + char buf[256]; + FILE *fp = fopen("test_guesspath.txt","w"); +#if defined(__linux__) + const char *path = utils::guesspath(buf,sizeof(buf),fp); + ASSERT_THAT(path,EndsWith("test_guesspath.txt")); +#else + const char *path = utils::guesspath(buf,sizeof(buf),fp); + ASSERT_THAT(path,EndsWith("(unknown)")); +#endif + fclose(fp); } TEST(Utils, path_join) @@ -352,7 +420,7 @@ TEST(Utils, unit_conversion) flag = utils::get_supported_conversions(utils::ENERGY); ASSERT_EQ(flag, utils::METAL2REAL | utils::REAL2METAL); - factor = utils::get_conversion_factor(utils::UNKNOWN, 1 << 30 - 1); + factor = utils::get_conversion_factor(utils::UNKNOWN, (1 << 30) - 1); ASSERT_DOUBLE_EQ(factor, 0.0); factor = utils::get_conversion_factor(utils::UNKNOWN, utils::NOCONVERT); ASSERT_DOUBLE_EQ(factor, 0.0);